molecule stringlengths 1 2.01k | inchikey stringlengths 14 14 | description stringlengths 10 10k | standardized_molecule stringlengths 1 1.67k |
|---|---|---|---|
CCCCCCCCCCCCC/C=C/[C@H1]([C@H1](CO[C@H1]1[C@@H1]([C@H1]([C@@H1]([C@H1](O1)CO)O[C@H1]2[C@@H1]([C@H1]([C@H1]([C@H1](O2)CO)O[C@H1]3[C@@H1]([C@H1]([C@H1]([C@H1](O3)CO)O)O[C@H1]4[C@@H1]([C@H1]([C@H1]([C@H1](O4)CO)O)O[C@@]5(C[C@@H1]([C@H1]([C@@H1](O5)[C@@H1]([C@@H1](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]6(C[C@@H1]([C@H1]([... | AAPNSPGFELFOKQ | The molecule is a ganglioside derivative derived from two GD1a skeletons linked through their amino nitrogen atoms by an adipoyl (hexanedioyl) group. It is functionally related to an alpha-NeuNAc-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-NeuNAc-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer. | CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H]... |
CC(=O)OC[C@@]12[C@H1](CC[C@]([C@@]13[C@@H1]([C@@H1](C(=O)[C@H1]2OC(=O)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C4=CC=CC=C4 | AAPNZSYMEKIVGT | The molecule is a natural product found in Rzedowskia tolantonguensis with data available. | CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)CC[C@](C)(O)[C@]13OC(C)(C)[C@H](C(=O)[C@H]2OC(C)=O)[C@H]3OC(C)=O |
CCCCCCCC(=O)OC[C@H1](COC1[C@@H1]([C@H1]([C@@H1]([C@H1](O1)CS(=O)(=O)O)O)O)O)OC(=O)CC | AAPPJDMPSVTATL | The molecule is a natural product found in Spinacia oleracea with data available. | CCCCCCCC(=O)OC[C@H](COC1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CC |
C[C@H1]1C[C@@H1]([C@@]2([C@H1]([C@H1]3[C@@H1](O2)[C@@H1]([C@@H1]4[C@@]3(CC[C@H1]5[C@H1]4CC=C6[C@@]5(CC[C@@H1](C6)O[C@H1]7[C@@H1]([C@H1]([C@H1]([C@H1](O7)CO)O[C@H1]8[C@@H1]([C@H1]([C@@H1]([C@H1](O8)CO)O)O)O[C@H1]9[C@@H1]([C@H1]([C@@H1]([C@H1](O9)CO)O)O)O)O)O[C@H1]%10[C@@H1]([C@@H1]([C@H1]([C@@H1](O%10)C)O)O)O)C)C)O)C)OC... | AAPSZLCCNBGNKB | The molecule is a natural product found in Solanum laxum with data available. | C[C@@H]1CO[C@@]2(O[C@H]3[C@H](O)[C@H]4[C@@H]5CC=C6C[C@@H](O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@@H](O)C1 |
C1C2C(COS(=O)(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl | AAPVQEMYVNZIOO | The molecule is a water solubility - <1 mg/L at 72 °F. | O=S1(=O)OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl |
C1CN(CCC1(CCC2=CC=CC=C2)CO)CC3=CC4=NSN=C4C=C3 | AAPWYRYSSYTARU | The molecule is a benzothiadiazole. | OCC1(CCc2ccccc2)CCN(Cc2ccc3nsnc3c2)CC1 |
CC(=O)OCC1CCCO1 | AAQDYYFAFXGBFZ | The molecule is a member of oxolanes. | CC(=O)OCC1CCCO1 |
C[C@@H1](C(=O)N[C@@H1](C)C(=O)N[C@@H1](CC(=O)N)C(=O)O)N | AAQGRPOPTAUUBM | The molecule is a peptide. | C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O |
CC1=CC=C(C=C1)C2=NN=C(O2)SCC(=O)N3CCN(CC3)C4=CC=CC=C4 | AAQJAJYYYBNGNE | The molecule is a member of piperazines. | Cc1ccc(-c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)cc1 |
CC[N+1](C)(C)CC1=CC=CC=C1Br | AAQOQKQBGPPFNS | The molecule is used in emergency medicine, cardiology, and other specialties for the acute management of ventricular tachycardia and ventricular fibrillation. The primary mode of action for bretylium is thought to be inhibition of voltage-gated K(+) channels. Recent evidence has shown that bretylium may also inhibit t... | CC[N+](C)(C)Cc1ccccc1Br |
CC(C)CC(=O)OC/C=C(/C)\C(=O)OC/C=C/C1=CC=C(C=C1)OC | AAQRLPMQWQNFFZ | The molecule is a natural product found in Morina chinensis with data available. | COc1ccc(/C=C/COC(=O)/C(C)=C\COC(=O)CC(C)C)cc1 |
C[N+1](C)(C)[C@@H1](CC1=CNC2=CC(=C(C=C21)I)I)C(=O)[O-1] | AAQRZBVHHHZEHA | The molecule is a natural product found in Plakortis simplex with data available. | C[N+](C)(C)[C@@H](Cc1c[nH]c2cc(I)c(I)cc12)C(=O)[O-] |
C[C@@H1](CO)C1=C2[C@H1]([C@@H1]3[C@H1]4[C@](CC[C@H1]([C@@]4(C2=CC(=O)O1)C)O)(C(=O)O3)C)O | AAQSIKNBTFWDTF | The molecule is a natural product found in Podocarpus macrophyllus with data available. | C[C@@H](CO)c1oc(=O)cc2c1[C@@H](O)[C@H]1OC(=O)[C@@]3(C)CC[C@@H](O)[C@@]2(C)[C@@H]13 |
C1=CC2=C3C(=C1)NC=NC3=CC=C2 | AAQTWLBJPNLKHT | The molecule is a perimidine. It is a tautomer of a 4H-perimidine, a 6H-perimidine and a 9bH-perimidine. | C1=Nc2cccc3cccc(c23)N1 |
C[C@@H1]1[C@H1](CC[C@]1(C)O)C(C)(CC/C=C(/C)\COC(=O)C)O | AARBOKSNAGDJKW | The molecule is a natural product found in Trichoderma asperellum with data available. | CC(=O)OC/C(C)=C\CCC(C)(O)[C@H]1CC[C@](C)(O)[C@@H]1C |
CC1=C(C(=O)O[C@H1](C1)[C@@H1](C)[C@H1]2[C@@H1](C[C@@H1]3[C@@]2(CC[C@H1]4[C@H1]3C[C@@H1]5[C@]6([C@@]4(C(=O)C=C[C@@H1]6O)C)O5)C)OC(=O)C)CO | AARHVRXNBQICMQ | The molecule is a natural product found in Iochroma gesnerioides with data available. | CC(=O)O[C@@H]1C[C@H]2[C@@H]3C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]5(C)[C@H]3CC[C@]2(C)[C@H]1[C@H](C)[C@H]1CC(C)=C(CO)C(=O)O1 |
C[C@H1]1[C@@H1]([C@@H1](C[C@@H1](O1)N2C3=C(C=C(C=C3)O)C4=C5C(=C6C7=CC=CC=C7NC6=C42)CNC5=O)N)O | AARICDGIAQPTML | The molecule is a natural product found in Streptomyces with data available. The molecule is a natural product found in Streptomyces albidoflavus with data available. | C[C@@H]1O[C@@H](n2c3ccc(O)cc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)C[C@@H](N)[C@H]1O |
COC1=C2C(=CC(=C1O[C@H1]3[C@@H1]([C@H1]([C@@H1]([C@H1](O3)CO)O)O)O)CCC(=O)OC)C=CO2 | AARIHENRSOEJOC | The molecule is a natural product found in Ruta graveolens with data available. | COC(=O)CCc1cc2ccoc2c(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
CCN1C[C@@]2(C=C[C@@H1]([C@@]34[C@@H1]2[C@@H1]([C@@]5([C@H1]31)[C@]6(C[C@@H1]([C@H1]7C[C@@H1]4[C@@H1]6[C@H1]7OC)OC)OCO5)OC(=O)C)OC)C | AARMMVPNMUKXKI | The molecule is a natural product found in Delphinium tatsienense and Delphinium caeruleum with data available. The molecule is a natural product found in Delphinium with data available. | CCN1C[C@]2(C)C=C[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@@]5(C[C@@H]6OC)OCO[C@]5([C@@H](OC(C)=O)[C@@H]32)[C@@H]14 |
C1=CC=C(C=C1)C2=CC3=C(S2)N=CN(C3=O)CC(=O)NCC4=CC=CO4 | AAROASKGPHUWKQ | The molecule is an organosulfur heterocyclic compound, an organic heterobicyclic compound and an organonitrogen heterocyclic compound. | O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)NCc1ccco1 |
C[C@H1]1[C@@H1]2[C@H1](C/C(=C/CC[C@@]3([C@H1]([C@H1]2OC1=O)O3)C)/C)O | AAROMMBBIIRPFB | The molecule is a natural product found in Ursinia sericea with data available. | C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@@H](O)C1 |
CCCCCCCCCCCCCCCCCCCC[C@H1](C(=O)N[C@@H1](CO[C@H1]1[C@@H1]([C@H1]([C@@H1]([C@H1](O1)CO)O)O)O)[C@@H1](/C=C/CC/C=C/CCCCCCCCC)O)O | AARQIJVWMWVDNS | The molecule is a natural product found in Sauromatum giganteum with data available. | CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCC |
C[C@H1](CCCC(C)C)[C@H1]1CC[C@@H1]2[C@@]1(CC[C@H1]3[C@H1]2CCC4=CC(=O)C=C[C@]34C)C | AARSTNLEOKIRTL | The molecule is a 3-oxo-Delta(4) steroid and a cholestanoid. | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C |
CC1=C2C(=CC=C1)C=C(C(=O)N2)COC(=O)COC3=CC=CC=C3 | AARVRAZYIRDYCJ | The molecule is a member of quinolines. | Cc1cccc2cc(COC(=O)COc3ccccc3)c(=O)[nH]c12 |
COC1=C(C=CC(=C1)C(=O)OC[C@]2(CO[C@H1]([C@@H1]2O)O[C@@H1]3[C@H1]([C@@H1](CO[C@H1]3OC4=CC(=C(C=C4)O)C(=O)O)O)O)O)O | AARWFJMSRMBDND | The molecule is a natural product found in Medicago truncatula with data available. | COc1cc(C(=O)OC[C@@]2(O)CO[C@@H](O[C@H]3[C@H](Oc4ccc(O)c(C(=O)O)c4)OC[C@@H](O)[C@@H]3O)[C@@H]2O)ccc1O |
CCC1=C(C2=CC3=NC(=CN=C4C=C(C(=CC4=NC=C5C(=C(C(=N5)C=C1[N-1]2)CCCO)C)OCCOCCOCCOC)OCCOCCOCCOC)C(=C3CCCO)C)CC.CC(=O)O.CC(=O)O.[Gd] | AARXZCZYLAFQQU | The molecule is a gadolinium coordination entity and a metallotexaphyrin. | CC(=O)O.CC(=O)O.CCc1c(CC)c2cc3nc(cnc4cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc4ncc4nc(cc1[n-]2)C(CCCO)=C4C)C(C)=C3CCCO.[Gd] |
CCNC1=CC=C(C=C1)C | AASABFUMCBTXRL | The molecule appears as a dark colored liquid with an aromatic odor. Insoluble in water and about the same density as water. Toxic by skin absorption and inhalation of vapors. Toxic fumes may evolve during combustion. | CCNc1ccc(C)cc1 |
CC1=CC=C(C=C1)CNC(=O)C2=CC3=C(O2)C4=CC=CC=C4N=C3C | AASCFXUFOVMIDS | The molecule is an organonitrogen heterocyclic compound, an organic heterotricyclic compound and an oxacycle. | Cc1ccc(CNC(=O)c2cc3c(C)nc4ccccc4c3o2)cc1 |
C[C@@H1]1[C@H1]([C@H1](C[C@@H1](O1)O[C@@H1]2[C@H1](O[C@H1](C[C@@H1]2O)O[C@@H1]3[C@H1](O[C@H1](C[C@@H1]3O)O[C@H1]4CC[C@]5([C@@H1](C4)CC[C@@H1]6[C@@H1]5C[C@H1]([C@]7([C@@]6(C[C@@H1]([C@@H1]7C8=CC(=O)OC8)O)O)C)O)C)C)C)O)O | AASCKLXRKILUGL | The molecule is a cardenolide glycoside. It is functionally related to a diginatigenin. The molecule is a natural product found in Digitalis lanata with data available. | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)[C@@H](O)C[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O |
C[C@@H1]1C2=C(CCN1C)C(=C(C=C2)O)O | AASFZUCQPYZSBW | The molecule is a member of isoquinolines. | C[C@@H]1c2ccc(O)c(O)c2CCN1C |
C[C@H1]1CC[C@H1](OC(=O)[C@H1](CC(=C[C@@H1]([C@H1](C[C@H1](C(=C[C@@H1](C1)C)C)O)O)C)C)C)[C@@H1](C)C(=O)O | AASGDXOBGDUOJJ | The molecule is a natural product found in Strasseria geniculata with data available. | CC1=C[C@H](C)[C@@H](O)C[C@@H](O)C(C)=C[C@H](C)C[C@@H](C)CC[C@@H]([C@@H](C)C(=O)O)OC(=O)[C@@H](C)C1 |
C1=CN(C(=O)NC1=O)[C@H1]2[C@@H1]([C@H1]3[C@H1](O2)[C@@H1]([C@@H1]([C@H1](O3)C(=O)O)O)O)O | AASHGHDGOQHZOR | The molecule is a natural product found in Streptomyces tendae with data available. The molecule is a natural product found in Streptomyces tendae with data available. | O=C(O)[C@H]1O[C@H]2[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2[C@H](O)[C@@H]1O |
C[C@@H1]1[C@@H1]([C@@H1]([C@H1]([C@@H1](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H1]4[C@@H1]([C@H1]([C@H1]([C@H1](O4)CO)O)O)O[C@H1]5[C@@H1]([C@@H1]([C@H1]([C@H1](O5)CO)O)O)O)O)C6=CC=C(C=C6)O)O[C@H1]7[C@@H1]([C@@H1]([C@H1]([C@@H1](O7)CO)O)O)O)O)O | AASIAAVALAOIOH | The molecule is a natural product found in Epimedium diphyllum with data available. The molecule is a member of flavonoids and a glycoside. | CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc(O)c2c(=O)c(O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc12 |
C[C@H1]1C(=O)C[C@H1]([C@@H1]2[C@@]1(CC[C@H1]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H1]4CC(CC5)(C)C)C)C)C)CO)C)O | AASIMZTXVXABCA | The molecule is a natural product found in Crossopetalum parviflorum with data available. | C[C@H]1C(=O)C[C@@H](O)[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(CO)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C |
C1=C(NC=N1)C[C@@H1](C(=O)N[C@@H1](CS)C(=O)N[C@@H1](CC2=CN=CN2)C(=O)O)N | AASLOGQZZKZWKH | The molecule is a peptide. | N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O |
CC1=CC=C(C=C1)NC(=O)C(C2=CC=CC=C2)NC3=CC=CC=C3 | AASLYBMLLLNNCD | The molecule is an amino acid amide. | Cc1ccc(NC(=O)C(Nc2ccccc2)c2ccccc2)cc1 |
C[C@@H1](/C=C/[C@H1](/C=C(/CCO)\Cl)O)[C@H1]1CCC[C@]12CCC[C@@H1]([NH2+1]2)C/C=C(\C)/C(=O)[O-1] | AASNHMKFRLWUOJ | The molecule is a natural product found in Pinna muricata and Pinna nobilis with data available. | C/C(=C\C[C@H]1CCC[C@]2(CCC[C@@H]2[C@@H](C)/C=C/[C@@H](O)/C=C(\Cl)CCO)[NH2+]1)C(=O)[O-] |
C1CC(N(C1)C(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCCCN)NC(=O)C(CC4=CN=CN4)N)C(=O)O | AASNLFZFELCSQY | The molecule is an oligopeptide. | NCCCCC(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)O |
CC1=C(C(=O)O[C@H1](C1)[C@@H1](C)C2=CC[C@@H1]3[C@@]2(CC[C@H1]4[C@H1]3C[C@@H1]5[C@]6([C@@]4(C(=O)C=C[C@@H1]6O)C)O5)C)C | AASNMOOLVFBNQX | The molecule is a natural product found in Withania somnifera and Withania aristata with data available. | CC1=C(C)C(=O)O[C@@H]([C@@H](C)C2=CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 |
CC(C)[C@@H1]1C[C@H1]([C@H1]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H1]3[C@H1](C[C@@H1]5[C@@]4(CC[C@@H1](C5(C)C)O[C@H1]6[C@@H1]([C@H1]([C@@H1]([C@H1](O6)CO[C@H1]7[C@@H1]([C@H1]([C@@H1]([C@H1](O7)CO)O)O)O)O)O)O)C)O)C)C)CO)O | AASNWSYGBVDYSL | The molecule is a natural product found in Rubia yunnanensis with data available. The molecule is a natural product found in Rubia yunnanensis with data available. The molecule is a natural product found in Rubia yunnanensis with data available. | CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]1C[C@@H]3O |
C[C@@H1]1C[C@@H1](C2=C(C1)C=CC3=C2C(=O)C4=C(C(=CC(=C4C3=O)OC)CC5=CC(=C6C(=C5O)C(=O)C7=C(C6=O)C=CC8=C7[C@H1](C[C@H1](C8)C)O)OC)O)O | AASPEXAITKEFPE | The molecule is a natural product found in Streptomyces lividans and Streptomyces anthocyanicus with data available. | COc1cc(Cc2cc(OC)c3c(c2O)C(=O)c2c(ccc4c2[C@@H](O)C[C@@H](C)C4)C3=O)c(O)c2c1C(=O)c1ccc3c(c1C2=O)[C@@H](O)C[C@@H](C)C3 |
C[C@@]12CC[C@H1](C[C@H1]1C(=C)[C@H1]([C@@H1](C2)O[C@H1]3[C@@H1]([C@H1]([C@@H1]([C@H1](O3)CO)O)O)O)O)C(C)(C)O[C@H1]4[C@@H1]([C@H1]([C@@H1]([C@H1](O4)CO)O)O)O | AASRSGDPYRSOIV | The molecule is a natural product found in Atractylodes lancea with data available. | C=C1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@]2(C)CC[C@@H](C(C)(C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12 |
CCCCC/C=C\CC/C=C/C(=O)OCC | AASSLPGKTZCKLS | The molecule is a fatty acid ester. | CCCCC/C=C\CC/C=C/C(=O)OCC |
C[C@@H1]1[C@H1]([C@@H1](C[C@@H1](O1)O[C@@]23[C@@H1](CC4=CC5=CC(=CC(=C5C(=C4C2=O)O)O)O)[C@@H1](C(=O)C(=C3O)C(=O)C)OC)O[C@H1]6C[C@H1]([C@H1]([C@H1](O6)C)O)O[C@H1]7C[C@]([C@@H1]([C@H1](O7)C)O)(C)O)O | AASZIVFAOBUOTM | The molecule is a tetracenomycin that is an intermediate in the biosynthesis of the antitumour drug mithramycin by Streptomyces argillaceus. It has a role as a bacterial metabolite. It is a trisaccharide derivative, an enone, a tetracenomycin, a polyphenol, an enol, an ether, a cyclic ketone and an aromatic ketone. | CO[C@@H]1C(=O)C(C(C)=O)=C(O)[C@@]2(O[C@H]3C[C@@H](O[C@H]4C[C@@H](O[C@H]5C[C@](C)(O)[C@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O4)[C@H](O)[C@@H](C)O3)C(=O)c3c(cc4cc(O)cc(O)c4c3O)C[C@@H]12 |
C[C@H1]1[C@@H1]([C@@H1](O[C@@H1]1OCC2=CC3=C(C=C2)OCO3)OC4=CC=CC=C4OC)C | AATADWOXOWGJLR | The molecule is a natural product found in Urbanodendron verrucosum with data available. | COc1ccccc1O[C@@H]1O[C@H](OCc2ccc3c(c2)OCO3)[C@@H](C)[C@@H]1C |
CCN1CCN(CC1)CC(=O)NC2=C3C4=CC=CC=C4SC3=C(C=C2)C5=CC=CC6=C5OC(=CC6=O)N7CCOCC7 | AATCBLYHOUOCTO | The molecule is a member of dibenzothiophenes. | CCN1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1 |
C[C@H1]1[C@@H1]([C@H1]([C@H1]([C@@H1](O1)O[C@@H1]2[C@H1](O[C@H1]([C@@H1]([C@H1]2OC(=O)C[C@@H1](C3=CC=CC=C3)O)NC(=O)CC(C)C)O[C@H1]4C[C@]5([C@@H1]6CC[C@@H1]7C[C@@]6(CC[C@@H1]5C(C4)(C(=O)O)C(=O)O)[C@H1](C7=C)O)C)COC(=O)C)O)O)O | AATFBQZVIZPZMI | The molecule is a natural product found in Wollastonia biflora and Indocypraea montana with data available. | C=C1[C@@H]2CC[C@H]3[C@]4(C)C[C@H](O[C@@H]5O[C@H](COC(C)=O)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](OC(=O)C[C@H](O)c6ccccc6)[C@H]5NC(=O)CC(C)C)CC(C(=O)O)(C(=O)O)[C@H]4CC[C@]3(C2)[C@H]1O |
C[C@H1]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CS3)O[C@H1]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H1](C)CO | AATIEZKZMFDISZ | The molecule is a sulfonamide. The molecule is a sulfonamide. The molecule is a sulfonamide. The molecule is a sulfonamide. The molecule is a sulfonamide. The molecule is a sulfonamide. The molecule is a sulfonamide. | C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1 |
CC(=CCC1=C(C(=O)C(=C(C1=O)OC)OC2=CC(=CC(=C2C(=O)OC)O)O)CC=C(C)C)C | AATISISCRVORPT | The molecule is a member of ubiquinones. | COC(=O)c1c(O)cc(O)cc1OC1=C(OC)C(=O)C(CC=C(C)C)=C(CC=C(C)C)C1=O |
C[C@@H1](CC[C@@H1](C(=O)O)N)N=C(N)N | AATIXZODJZMQQA | The molecule is a 5-methyl-L-arginine. It is a conjugate base of an amino{[(2S,5S)-5-amino-5-carboxypentan-2-yl]amino}methaniminium. The molecule is the cation obtained by protonation of the imine nitrogen of (5S)-5-methyl-L-arginine. It is a conjugate acid of a (5S)-5-methyl-L-arginine. The molecule is a non-proteinog... | C[C@@H](CC[C@H](N)C(=O)O)N=C(N)N |
C1C=CC2=CC=CC=C2C=C1 | AATMCCVYMZDTCD | The molecule is a benzocycloheptene. | C1=Cc2ccccc2C=CC1 |
CC1=C(C(=C(C=C1)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=C(C=C2C)O)C)C)/C)/C)C | AATNFCIRDPNDRP | The molecule is a diterpenoid. The molecule is a natural product found in Brevibacterium linens, Streptomyces albovinaceus, and Streptomyces mediolani with data available. The molecule is a natural product found in Brevibacterium linens, Streptomyces argillaceus, and other organisms with data available. | CC(/C=C/C=C(C)/C=C/c1c(C)ccc(C)c1C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\c1c(C)cc(O)c(C)c1C |
CCOP(=O)(CC)OCC | AATNZNJRDOVKDD | The molecule is a colorless liquid with a mild odor. | CCOP(=O)(CC)OCC |
C1=CC=C2C(=C1)C(OC2=O)N3C4=CC=CC=C4C(=C3O)N=NC(=O)C5=CC=C(C=C5)O | AATPPZVLYNXMFT | The molecule is a member of benzofurans. | O=C(N=Nc1c(O)n(C2OC(=O)c3ccccc32)c2ccccc12)c1ccc(O)cc1 |
C([C@@H1]1[C@H1]([C@@H1]([C@H1]([C@H1](O1)O[C@H1]2[C@@H1]([C@H1]([C@@H1](O[C@H1]2C(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OC3C(C(C(C(O3)C(=O)O)O[C@@H1]4[C@@H1]([C@H1]([C@@H1]([C@H1](O4)CO)OC5C(C(C(C(O5)C(=O)O)O)O)O)O)NS(=O)(=O)O)O)O)O | AATQVLROCJIVQS | The molecule is a member of carbohydrates and carbohydrate derivatives. The molecule is an oligosaccharide. The molecule is an oligosaccharide. | O=C(O)C1OC(O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](OC3C(C(=O)O)OC(O[C@H]4[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]5[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O)O[C@H]5C(=O)O)O[C@@H]4CO)C(O)C3O)O[C@@H]2CO)C(O)C(O)C1O |
C[C@H1]1[C@@H1]([C@H1]([C@H1]([C@@H1](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O[C@H1]5[C@@H1]([C@H1]([C@@H1]([C@H1](O5)COC(=O)C)O)O)O | AATRYBSLZLJIJX | The molecule is a natural product found in Rosa multiflora with data available. The molecule is a natural product found in Rosa multiflora with data available. | CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)O[C@H]2C)[C@H](O)[C@@H](O)[C@@H]1O |
CCC/C=C\C=C\C(=O)OC1C2C=C3C24C(C(=O)OC1(O4)C(/C=C/C5C/C(=C/C(=O)OC)/CC(O5)CC6(C(C(CC(O6)CC(CC(=O)OC(C3)C(C)O)O)OC(=O)C)(C)C)O)(C)C)O | AATYOBOISXVHSS | The molecule is a natural product found in Bugula neritina with data available. | CCC/C=C\C=C\C(=O)OC1C2C=C3CC(C(C)O)OC(=O)CC(O)CC4CC(OC(C)=O)C(C)(C)C(O)(CC5C/C(=C\C(=O)OC)CC(/C=C/C(C)(C)C16OC(=O)C(O)C32O6)O5)O4 |
C[C@H1](C/C=C/C(C)(C)O)[C@H1]1CC[C@@]2([C@@]1(CC[C@]34[C@H1]2CC[C@@H1]5[C@]3(C4)[C@H1]([C@H1]([C@@H1](C5(C)C)O)O)O)C)C | AAUDVCPRPMQVGQ | The molecule is a natural product found in Commiphora gileadensis with data available. | C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)[C@H](O)[C@H](O)[C@@]45C[C@@]35CC[C@]12C |
CCC/C=C(\C)/CC | AAUHUDBDDBJONC | The molecule is an acyclic olefin. | CCC/C=C(\C)CC |
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H1](COP(=O)(O)OC[C@H1](CO)O)OC(=O)CCCCCCCC(/C=C/C=O)O | AAULHHPRBHMMFM | The molecule is a phosphatidylglycerol. | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCC(O)/C=C/C=O |
CC(C)([C@@H1]1[C@H1](C2=C(O1)C(=O)C3=CC=CC=C3C2=O)O)O | AAULQOBOWPLXLU | The molecule is a natural product found in Avicennia alba and Avicennia marina with data available. | CC(C)(O)[C@H]1OC2=C(C(=O)c3ccccc3C2=O)[C@@H]1O |
C[C@@]1(C[C@@H1](CC([C@@]12CC/C(=C\Br)/C=C2)(C)C)Br)O | AAUMBOCDCYMWBT | The molecule is a natural product found in Aplysia dactylomela with data available. | CC1(C)C[C@@H](Br)C[C@](C)(O)[C@@]12C=C/C(=C/Br)CC2 |
[O-1]I | AAUNBWYUJICUKP | The molecule is a monovalent inorganic anion obtained by deprotonation of hypoiodous acid. It is an iodine oxide, an iodine oxoanion and a monovalent inorganic anion. It is a conjugate base of a hypoiodous acid. | [O-]I |
COC1=CC=CC(=C1C(=O)O)O | AAUQLHHARJUJEH | The molecule is a natural product found in Colchicum kurdicum, Colchicum manissadjianii, and other organisms with data available. | COc1cccc(O)c1C(=O)O |
CCCCCC[C@@H1]1C(=O)C=C(O1)C | AAUWBAWSKVOBFL | The molecule is a natural product found in Allium chinense with data available. | CCCCCC[C@H]1OC(C)=CC1=O |
C1=CC2=C(C=C1S(=O)(=O)N)C(=NO)C3=C2C=CC(=C3)S(=O)(=O)N | AAUWIESHYVTZBJ | The molecule is a member of fluorenes. | NS(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(N)(=O)=O)ccc1-2 |
C[C@@H1]1C[C@]2([C@@H1](OC(=O)O2)C)[C@H1]([C@@H1](O1)OC3C(CC(C(=O)/C=C\C=C/C(C(OC(=O)/C=C\C3C)C)CO[C@H1]4[C@@H1]([C@@H1]([C@@H1]([C@H1](O4)C)O)OC)OC)C)C)O | AAUZLHJDJNJJDM | The molecule is a natural product found in Streptomyces anandii with data available. | CO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OCC2/C=C\C=C/C(=O)C(C)CC(C)C(O[C@@H]3O[C@H](C)C[C@@]4(OC(=O)O[C@H]4C)[C@H]3O)C(C)/C=C\C(=O)OC2C)[C@@H]1OC |
CCCCC1=CC(=C(C=C1)NC(=O)NC2=CC=C(C=C2)N3CCN(CC3)C)C | AAVAWIHADVNCGH | The molecule is a member of piperazines. | CCCCc1ccc(NC(=O)Nc2ccc(N3CCN(C)CC3)cc2)c(C)c1 |
CC(=O)N[C@@H1]1[C@H1]([C@@H1]([C@H1](O[C@H1]1O[C@H1]2[C@H1]([C@H1](O[C@H1]([C@@H1]2O)O[C@@H1]3[C@H1](O[C@H1]([C@@H1]([C@H1]3O)NC(=O)C)O[C@H1]4[C@H1]([C@H1](OC([C@@H1]4NC(=O)C)O)CO)O)CO)CO)O)CO)O[C@H1]5[C@@H1]([C@H1]([C@H1]([C@H1](O5)CO)O)O)O)O | AAVBGOWCCULUNQ | The molecule is an amino sugar. The molecule is a member of carbohydrates and carbohydrate derivatives. The molecule is a linear amino pentasaccharide comprising a (1->4), (1->3), (1->4), (1->3) sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and (at the reducing... | CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]4[C@@H](O)[C@@H](CO)OC(O)[C@@H]4NC(C)=O)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O |
C/C(=C\CCC1=COC=C1)/CC/C=C(\C)/CO | AAVGOORHZRJMPA | The molecule is a natural product found in Torreya nucifera with data available. | C/C(=C\CC/C(C)=C/CCc1ccoc1)CO |
C1=CC=C(C=C1)CCC/C(=N\OS(=O)(=O)O)/SC2C(C(C(C(O2)CO)O)O)O | AAVHHGNQWFTUKS | The molecule is an alkylglucosinolate. | O=S(=O)(O)O/N=C(\CCCc1ccccc1)SC1OC(CO)C(O)C(O)C1O |
CC1(CCC2=C(O1)C=CC(=C2)C3=COC4=C(C3=O)C5=C(CCC(O5)(C)C)C(=C4)O)C | AAVIPCXEXKHNTR | The molecule is a natural product found in Garcinia dulcis with data available. | CC1(C)CCc2cc(-c3coc4cc(O)c5c(c4c3=O)OC(C)(C)CC5)ccc2O1 |
C[C@H1]1[C@H1]([C@H1]([C@@H1]([C@@H1](O1)OC[C@@H1]2[C@H1]([C@@H1]([C@H1]([C@@H1](O2)O)NC(=O)C)O)O[C@H1]3[C@@H1]([C@H1]([C@@H1]([C@H1](O3)CO)O[C@H1]4[C@H1]([C@H1]([C@@H1]([C@H1](O4)CO[C@@H1]5[C@H1]([C@H1]([C@@H1]([C@H1](O5)CO)O)O)O[C@H1]6[C@@H1]([C@H1]([C@@H1]([C@H1](O6)CO)O[C@H1]7[C@@H1]([C@H1]([C@H1]([C@H1](O7)CO)O)O)... | AAVMBUGNQZIYCJ | The molecule is a polysaccharide. | CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]... |
C1=CC=C(C=C1)CN=CC2C(=O)/C(=C/C3=CC=C(C=C3)O)/NC2=O | AAVOAHFDNAXPPM | The molecule is a member of phenols. | O=C1N/C(=C\c2ccc(O)cc2)C(=O)C1C=NCc1ccccc1 |
CC(C)OCN1CC2=C3C4=CC=CC=C4N5C3=C6C(=C2C1=O)C7=CC=CC=C7N6[C@H1]8C/C(=N\O)/[C@H1]([C@@]5(O8)C)OC | AAVOQSXFLDIRRH | The molecule is a natural product found in Streptomyces longisporoflavus with data available. | CO[C@@H]1/C(=N/O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N(COC(C)C)C4 |
C[C@@H1]1CC[C@@]2([C@H1]([C@H1]3[C@@H1](O2)C[C@@H1]4[C@@]3(CC[C@H1]5[C@H1]4C[C@@H1]([C@@H1]6[C@@]5(CC[C@@H1](C6)O[C@H1]7[C@@H1]([C@H1]([C@@H1]([C@H1](O7)CO)O)O)O)C)O[C@H1]8[C@@H1]([C@H1]([C@@H1]([C@H1](O8)CO)O)O)O)C)C)OC1 | AAVRFXAMWONIOE | The molecule is a natural product found in Agave fourcroydes and Agave americana with data available. | C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C |
CCCCCCCCCCCCCCCC(=O)O[C@H1](CCCCCCCCCCC)CC(=O)N[C@@H1]1[C@H1]([C@@H1]([C@H1](O[C@@H1]1OP(=O)([O-1])[O-1])CO[C@H1]2[C@@H1]([C@H1]([C@@H1]([C@H1](O2)CO)OP(=O)([O-1])[O-1])OC(=O)C[C@@H1](CCCCCCCCCCC)O)NC(=O)C[C@@H1](CCCCCCCCCCC)O)O)OC(=O)C[C@@H1](CCCCCCCCCCC)O | AAVXLHPJFCDXQA | The molecule is an lipid IVA oxoanion arising from deprotonation of the phosphate OH groups of lipid IVB; major species at pH 7.3. It is a lipid IVA oxoanion and an a lipid IVB(4-). The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). The molecule is a member of the class of lipid... | CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC |
C/C/1=C\[C@H1]([C@@H1]([C@@H1]2[C@H1]3CC([C@@]3([C@H1](C1)OC(=O)C)O[C@H1]2O)(C)C)OC)OC | AAWDEFFPMVTDSD | The molecule is a natural product found in Pestalotiopsis hainanensis with data available. The molecule is a natural product found in Pestalotiopsis with data available. | CO[C@@H]1[C@H]2[C@H](O)O[C@@]3([C@@H](OC(C)=O)C/C(C)=C/[C@H]1OC)[C@@H]2CC3(C)C |
CC1=CC[C@@H1]2[C@@]([C@H1]1C/C=C(\C)/C=C)(CCCC2(C)C)C | AAWKCAAKYFTATH | The molecule is a natural product found in Croton laevigatus and Chrozophora oblongifolia with data available. The molecule is a natural product found in Cistus creticus with data available. | C=C/C(C)=C/C[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C |
C[C@H1]([C@@H1](C(=O)N[C@@H1](CC1=CN=CN1)C(=O)O)NC(=O)[C@H1](C)N)O | AAWLEICNDUHIJM | The molecule is a peptide. | C[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O)[C@@H](C)O |
CC1CC2=C(C(=CC(=C2)O)O)C(=O)OC(CC3=C(C(=CC(=C3)O)O)C(=O)OC(CC(=O)OC(CC(=O)OC(CC(=O)O1)C)C)C)C | AAWMOJABZCHOIO | The molecule is a natural product found in Cosmospora butyri with data available. | CC1CC(=O)OC(C)Cc2cc(O)cc(O)c2C(=O)OC(C)Cc2cc(O)cc(O)c2C(=O)OC(C)CC(=O)OC(C)CC(=O)O1 |
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H1](CO)OC(=O)CCCCCCCCCCCCCCC | AAWNBEJOCRYVJE | The molecule is a diglyceride. | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC |
C[C@@H1](C/C=C/C(C)(C)OO)[C@@H1]1CC[C@]2([C@]1(CC(=O)C3=C2C(=O)C[C@@H1]4[C@@]3(CC[C@@H1](C4(C)C)O)C)C)C | AAWUBULPPJPQDA | The molecule is a natural product found in Euphorbia micractina with data available. | C[C@@H](C/C=C/C(C)(C)OO)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O |
C1[C@H1](C([C@@H1](CC1(C(=O)O)O)O)O)O | AAWZDTNXLSGCEK | The molecule is a natural product found in Gamblea innovans, Pterocaulon virgatum, and other organisms with data available. The molecule is a quinate that is the conjugate base of (-)-quinic acid. It has a role as a plant metabolite. It is a conjugate base of a (-)-quinic acid. The molecule is the (-)-enantiomer of qui... | O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1 |
C[C@@]1(CC[C@@]23CO[C@]4([C@@H1]2C1)CC[C@@H1]5[C@]6(CC[C@@H1](C([C@@H1]6CC[C@]5([C@@]4(C[C@H1]3O)C)C)(C)C)O)C)CO | AAXANNQJCBNQMB | The molecule is a hexacyclic triterpenoid that consists of oleanane substituted by hydroxy groups at 3beta, 16alpha and C-30 positions and an oxolane bridge across positions 13 and 28. It is a bridged compound, a cyclic ether, a triol and a hexacyclic triterpenoid. It derives from a hydride of an oleanane. | CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@]45OC[C@@]6(CC[C@](C)(CO)C[C@H]64)[C@H](O)C[C@@]5(C)[C@]3(C)CC[C@@H]12 |
C[C@@H1]1CC[C@@]2([C@H1]([C@H1]3[C@@H1](O2)C[C@@H1]4[C@@]3(CC[C@H1]5[C@H1]4CC=C6[C@@]5(CC[C@@H1](C6)O[C@H1]7[C@@H1]([C@H1]([C@H1]([C@H1](O7)CO)O[C@H1]8[C@@H1]([C@@H1]([C@H1]([C@@H1](O8)C)O)O)O[C@H1]9[C@@H1]([C@H1]([C@@H1](CO9)O)O)O)O)O[C@H1]%10[C@@H1]([C@@H1]([C@H1]([C@@H1](O%10)C)O)O)O)C)C)CO)NC1 | AAXCNACZLXEEAS | The molecule is a natural product found in Solanum sycophanta with data available. The molecule is a natural product found in Solanum sycophanta with data available. | C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2CO |
CCCCCCCCCCCCCC(=O)O[C@H1](CCCCCCCCCCC)CC(=O)O[C@@H1]1[C@H1]([C@@H1](O[C@@H1]([C@H1]1OP(=O)(O)O)CO[C@@]2(C[C@H1]([C@@H1]([C@H1](O2)[C@H1](CO)O)OC3[C@H1]([C@H1]([C@@H1]([C@H1](O3)[C@H1](CO)O)OP(=O)(O)OP(=O)(O)OCCN)OC4[C@H1]([C@H1]([C@@H1]([C@H1](O4)[C@H1](COC5[C@H1]([C@H1]([C@@H1]([C@H1](O5)[C@H1](CO)O)OP(=O)(O)O)O)O)O)O... | AAXCQFOXUJMCCW | The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). The molecule is a polysaccharide. | CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@]2(C(=O)O)C[C@@H](O[C@]3(C(=O)O)C[C@@H](O[C@]4(C(=O)O)C[C@@H](OP(=O)(O)OCCN)[C@H](O)[C@@H]([C@@H](... |
C1CN(CC2=CC=CC=C21)C(=O)C[C@@H1]3C[C@@H1]4[C@H1]([C@@H1](O3)CO)OC5=C4C=C(C=C5)NC(=O)C6=CN=CC=C6 | AAXDVORIQTTZBB | The molecule is a member of isoquinolines. The molecule is a member of isoquinolines. The molecule is a member of isoquinolines. The molecule is a member of isoquinolines. The molecule is a member of isoquinolines. The molecule is a member of isoquinolines. | O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@@H](CO)[C@@H]1O2)c1cccnc1 |
C[C@]12CCCC([C@@H1]1CCC(=C)[C@@H1]2C/C=C(\CC(=O)OC)/C=O)(C)C | AAXFYBBSIXCIRH | The molecule is a natural product found in Alpinia pahangensis with data available. | C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(/C=O)CC(=O)OC |
CC1=CC(=NO1)C(=O)NCCC2=CCCCC2 | AAXJCMUPNOBCPU | The molecule is a heteroarene and an aromatic amide. | Cc1cc(C(=O)NCCC2=CCCCC2)no1 |
C[C@@H1]1[C@H1]([C@@H1]([C@@H1]([C@H1](O1)O)O)O)O[C@H1]2[C@@H1]([C@H1]([C@@H1]([C@H1](O2)CO)O)O)NC(=O)C | AAXKQQFZVKGBOL | The molecule is an amino disaccharide consisting of an alpha-D-rhamnos residue having an N-acetyl-beta-D-glucosaminyl residue attached at the 4-position. | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)O[C@@H]2C)O[C@H](CO)[C@@H](O)[C@@H]1O |
CCCCCC(/C=C/CCCCCCCC(=O)OCCO)O | AAXLHCBKRIITLB | The molecule is a natural product found in Leptolyngbya with data available. | CCCCCC(O)/C=C/CCCCCCCC(=O)OCCO |
CC1=CC(=NN1CC2=CC=C(C=C2)Cl)NC(=O)C3=NOC(=C3)C4=CC(=C(C=C4)OC)OC | AAXMQQXWRPGRCS | The molecule is a dimethoxybenzene. | COc1ccc(-c2cc(C(=O)Nc3cc(C)n(Cc4ccc(Cl)cc4)n3)no2)cc1OC |
C1=C(NC=N1)C[C@@H1](C(=O)N[C@@H1](CC(=O)O)C(=O)N[C@@H1](CCC(=O)N)C(=O)O)N | AAXMRLWFJFDYQO | The molecule is a peptide. | NC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O |
CC(C)(C=C)C1=CC(=C(C=C1C2=COC3=C(C2=O)C(=CC(=C3)OC)OC)OC)OC | AAXMSKLPUMPSGN | The molecule is a natural product found in Psorothamnus arborescens with data available. | C=CC(C)(C)c1cc(OC)c(OC)cc1-c1coc2cc(OC)cc(OC)c2c1=O |
C[C@@H1](CC[C@@H1]1C(O1)(C)C)[C@H1]2CC[C@@]3([C@@]2(CC[C@]45[C@H1]3CC[C@@H1]6[C@]4(C5)CC[C@@H1](C6(C)C)O)C)C | AAXMYXKQQLLBQO | The molecule is a natural product found in Euphorbia oxyphylla with data available. The molecule is a natural product found in Euphorbia guyoniana with data available. | C[C@@H](CC[C@H]1OC1(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C |
C1[C@@H1]([C@H1](OC2=C1C=CC(=C2)O)C3=CC(=C(C=C3)O)O)O[C@H1]4[C@@H1]([C@H1]([C@@H1](CO4)O)O)O | AAXSQJZTSPDAGW | The molecule is a natural product found in Anadenanthera colubrina var. cebil with data available. The molecule is a natural product found in Anadenanthera colubrina var. cebil with data available. The molecule is a natural product found in Anadenanthera colubrina with data available. | Oc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C2 |
C1[C@@H1]2[C@@H1]3[C@@H1]([C@H1]([C@@H1](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H1]7C(=CC(=O)C([C@@]7(O6)O)(O)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)OC%10=C(C(=C(C=C%10C(=O)O[C@@H1]%11[C@@H1]%12[C@@H1]([C@@H1](COC(=O)C%13=CC(=C(C(=C%13C%14=C(C(=C(C=C%14C(=O)O%12)O)O)O)O)O)O)O[C@H1]%11OC(... | AAXUBHICRABASB | The molecule is a natural product found in Euphorbia humifusa with data available. | O=C1O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(Oc5c(C(=O)O[C@H]6[C@H](OC(=O)c7cc(O)c(O)c(O)c7)O[C@@H]7COC(=O)c8cc(O)c(O)c(O)c8-c8c(cc(O)c(O)c8O)C(=O)O[C@H]6[C@@H]7OC(=O)c6cc(O)c(O)c(O)c6)cc(O)c(O)c5O)c(O)c4O)C(=O)OC[C@H]2O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]3OC(=O)c2cc(O)c(O)c3c2[C@@H]2C1=CC(=O)C(O)(O)[C@]2(O)O3 |
C[C@]12CCC(=O)C=C1CC[C@@H1]3[C@@]2([C@H1](C[C@]4([C@H1]3CC[C@@]4(C(=O)CO)O)C)O)F | AAXVEMMRQDVLJB | The molecule is a C21-steroid, a 3-oxo-Delta(4) steroid, a 20-oxo steroid, a 21-hydroxy steroid, a fluorinated steroid, a mineralocorticoid, a 17alpha-hydroxy steroid and an 11beta-hydroxy steroid. It has a role as an adrenergic agent and an anti-inflammatory drug. It derives from a hydride of a pregnane. The molecule ... | C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F |
CC1=CC[C@H1](CC1=O)[C@](C)(CC/C=C(\C)/CCC=C(C)C)O | AAXYXPIEXPWADQ | The molecule is a natural product found in Croton linearis with data available. | CC(C)=CCC/C(C)=C/CC[C@](C)(O)[C@@H]1CC=C(C)C(=O)C1 |
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