mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCCO</smiles> is a long chain fatty alcohol that is octadecanol containing two double bonds located at positions 9 and 12 (the 9Z,12Z-geoisomer). It is a long-chain primary fatty alcohol and a fatty alcohol 18:2.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](COP(O)(=O)OC[C@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@@H](O)COP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO</smiles> is A Staphylococcus aureus wall technoic acid (WTA) fragment consisting of a chain of three ribitol 5-phosphate (RboP) residues modified with a beta-D-GlcNAc residue linked to C-4 of the central RboP residue. It is also related to or classified as S. aureus wall teichoic acid glycoform.
The molecule <smiles>[H][C@@]12C[C@@H](CC[C@@]1(C)CCCC2=C)C(C)(C)O</smiles> is A carbobicyclic compound that is trans-decalin substituted at positions 2, 4a, and 8 by 2-hydroxypropan-2-yl, methyl and methylidene groups, respectively (the 2R,4aR,8aS-diastereoisomer). It has the role of volatile oil component. It is also related to or classified as tertiary alcohol . It is also related to or classified as carbobicyclic compound, eudesmane sesquiterpenoid.
The molecule <smiles>C(C(=O)O)(C(=O)O)O</smiles> is a dicarboxylic acid that is malonic acid substituted by a hydroxy group at position 2. It has a role as a plant metabolite. It derives from a malonic acid. It is a conjugate acid of a hydroxymalonate(1-) and a hydroxymalonate.
The molecule <smiles>CC[C@@H]1[C@@H](O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a docosanoid anion. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoate.
The molecule <smiles>C1=CC(=CC=C1CO)S(=O)(=O)[O-]</smiles> is an arenesulfonate that is the conjugate base of 4-(hydroxymethyl)benzenesulfonic acid, obtained by deprotonation of the sulfonic acid group. It is a conjugate base of a 4-(hydroxymethyl)benzenesulfonic acid.
The molecule <smiles>[H]C(N=C(O)C([H])(OC1([H])C([H])(N=C(O)C)C2([H])OCC([H])(O2)C1([H])OC3([H])OC([H])(CO)C([H])(O)C([H])(O)C3([H])N=C(O)C)C)(C(O)=NC([H])(C(=O)O)CCC(O)=NC([H])(C(=O)N=C(O)C([H])(N)C)CCCC([H])(N)C(=O)O)C</smiles> is tracheal cytotoxin. It has the role of toxin. It is also related to or classified as organic molecular entity.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of alpha-D-glucopyranose, beta-D-glucopyranose and D-glucopyranose attached in sequence by (1->2) and (1->6) glycosidic linkages. It is also related to or classified as glucotriose.
The molecule <smiles>C=C(C[C@@H](C(=O)[O-])[NH3+])C(=O)N</smiles> is zwitterionic form of 4-methylene-L-glutamine having an anionic carboxy group and a cationic amino group; major species at pH 7.3. It is a tautomer of a 4-methylene-L-glutamine.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H](COP(O)(=O)OC[C@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@@H](O)COP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO</smiles> is A Staphylococcus aureus wall technoic acid (WTA) fragment consisting of a chain of three ribitol 5-phosphate (RboP) residues modified with an alpha-D-GlcNAc residue linked to C-4 of the central RboP residue. It is also related to or classified as S. aureus wall teichoic acid glycoform.
The molecule <smiles>C1=CC=C(C=C1)C2=CC(=O)C3=C(C=CC(=C3O2)O)O</smiles> is a dihydroxyflavone that is flavone substituted by hydroxy groups at positions 5 and 8. It has a role as a plant metabolite.
The molecule <smiles>C1=2C3=C4C5=C(C(=O)C(=C4C[C@@H](C)O)OC)C(O)=CC6=C5C1=C(C=C(C2C(=O)C(=C3C[C@@H](C)O)OC)O)OCO6</smiles> is an organic heterohexacyclic compound that is perylo[1,12-def][1,3]dioxepine-6,11-dione substituted by hydroxy groups at positions 5 and 12, by methoxy groups at positions 7 and 10, and by 2-hydroxypropyl groups at positions 8 and 9 (the R,R-stereoisomer). It is a phytotoxin which was first isolated from the pathogenic soybean fungus, Cercospora kikuchii and later found in multiple members of the genus Cercospora. It has the role of phytotoxin. It has the role of photosensitizing agent. It has the role of reactive oxygen species generator. It has the role of fungal metabolite. It is a conjugate acid of cercosporin(2-). It is also related to or classified as polyketide . It is also related to or classified as polyphenol, organic heterohexacyclic compound.
The molecule <smiles>CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC</smiles> is 1,2-diacyl-sn-glycerol in which both the 1- and 2-acyl groups are specified as octanoyl. Formula C19H36O5. It is a 1,2-diacyl-sn-glycerol and a dioctanoylglycerol. It is an enantiomer of a 2,3-dioctanoyl-sn-glycerol.
The molecule <smiles>CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)[O-])NC(=O)CC3=CC=CS3</smiles> is a cephalosporin carboxylic acid anion having methoxy, 2-thienylacetamido and carbamoyloxymethyl side-groups, formed by proton loss from the carboxy group of the semisynthetic cephamycin antibiotic cefoxitin. It is a conjugate base of a cefoxitin.
The molecule <smiles>C=1C=C(C=CC1OS([O-])(=O)=O)O</smiles> is an organosulfonate oxoanion that is the conjugate base of quinol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has the role of marine xenobiotic metabolite. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)C)N=N2)[C@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,3-dimethylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC=C(C=C3)OC)[C@@H](C)CO</smiles> is N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (4-methoxyphenyl) ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)(O)OCCN</smiles> is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (5Z,8Z,11Z,14Z)-eicosatetraenoyl (arachidonoyl). It has a role as a metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 20:4. It derives from an arachidonic acid. It is a tautomer of a 2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule <smiles>CC1CCC(CC1O)C(=C)C</smiles> is a p-menthane monoterpenoid that is the dihydro derivative of carveol. It has a role as an acaricide, a volatile oil component and a plant metabolite. It is a p-menthane monoterpenoid and a secondary alcohol. It derives from a carveol.
The molecule <smiles>[H][C@@]12CCCCCCCc3ccc([nH]3)[C@@]1([H])[C@]1(O[C@@H](C)C2)N=C(C[C@H]1OC)c1ccc[nH]1</smiles> is A macrocycle isolated from a marine sediment-derived actinomycete, Streptomyces sp. It exhibits cytotoxicity against colon tumour cell lines. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as ether .    It is also related to or classified as macrocycle . It is also related to or classified as pyrroles, azaspiro compound, oxaspiro compound.
The molecule <smiles>CC(=O)OCCCCOC(=O)C</smiles> is an acetate ester obtained by the formal condensation of the two hydroxy groups of butane-1,4-diol with two molecules of acetic acid It has a role as a metabolite. It derives from a butane-1,4-diol.
The molecule <smiles>[H][C@]1(Cc2nccc3cc(OC)c(OC)cc23)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC</smiles> is A pyridoisoquinoline consisting of emetine having a fully aromatised isoquinoline. Its functional parent is emetine. It is also related to or classified as pyridoisoquinoline.
The molecule <smiles>CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3C[C@H](O)[C@@]12C</smiles> is A  hopanoid that is hopane substituted by hydroxy groups at positions 3, 7, 15 and 22 respectively (the 3beta,7beta,15alpha-stereoisomer). It has been isolated from  Hypocrella species. It has the role of fungal metabolite.   It is also related to or classified as hopanoid . It is also related to or classified as pentacyclic triterpenoid, tetrol.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CNC</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]1(CC[C@]2(C)C3=C(CC[C@@]2([H])C1(C)C)[C@]1(C)CC[C@]([H])([C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC3)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpene glycoside that is lanost-8-ene substituted by a methylidene group at position 24 and a beta-D-glucopyranosyloxy group at position 3. Isolated from the whole plant of Silybum marianum, it exhibits inhibitory activity against chymotrypsin. It has the role of EC 3.4.21.1 (chymotrypsin) inhibitor. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as tetracyclic triterpenoid, triterpenoid saponin.
The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of 2,3-didehydroadipoyl-CoA. It is a conjugate base of a 2,3-didehydroadipoyl-CoA.
The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1O</smiles> is tetraanion of 6-hydroxycyclohex-1-ene-1-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CC(=C)[C@H]1CC[C@@]2(C)[C@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@@]12C</smiles> is A hopanoid that is hop-22(29)-ene substituted by an acetoxy group at position 3 and a hydroxy group at position 15 (the 3beta,15alpha-stereoisomer). It has been isolated from Hypocrella species. It has the role of fungal metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as acetate ester . It is also related to or classified as hopanoid . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>[H][C@@]1(CC[C@]2(C)C3=C(CC[C@@]2([H])[C@]1(C)CO)[C@]1(C)CC[C@]([H])([C@H](C)CCC(=C)C(C)(C)O)[C@@]1(C)CC3)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpene glycoside that is lanost-8-ene substituted by hydroxy groups at positions 25 and 28, a methylidene group at position 24 and a beta-D-glucopyranosyloxy group at position 3. Isolated from the whole plant of Silybum marianum, it exhibits inhibitory activity against chymotrypsin. It has the role of EC 3.4.21.1 (chymotrypsin) inhibitor. It has the role of plant metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as beta-D-glucoside . It is also related to or classified as tertiary alcohol . It is also related to or classified as tetracyclic triterpenoid, triterpenoid saponin.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosapentaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosapentaenoyl-CoA.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3S,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3C[C@H](O)[C@@]12C</smiles> is A  hopanoid that is hop-22(29)-ene substituted by beta-hydroxy groups at positions 3 and 7. It has been isolated from Hypocrella species. It has the role of fungal metabolite. It is also related to or classified as diol .  It is also related to or classified as hopanoid . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3=O)[C@H](C)CCC(=C)C(C)(C)O</smiles> is A  tetracyclic triterpenoid  that is lanost-8-ene substituted by hydroxy groups at positions 3 and 25, a methylidene group at position 24 and an oxo group at position 7. Isolated from the whole plant of Silybum marianum, it exhibits inhibitory activity against  chymotrypsin. It has the role of metabolite. It has the role of EC 3.4.21.1 (chymotrypsin) inhibitor. It is also related to or classified as tertiary alcohol .  It is also related to or classified as secondary alcohol . It is also related to or classified as tetracyclic triterpenoid, cyclic terpene ketone.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)([O-])OCC(COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)O</smiles> is a cardiolipin 70:6(2-) obtained by deprotonation of the phosphate OH groups of 1,1',2-trilinoleoyl-2'-palmitoyl cardiolipin; major species at pH 7.3. It is a conjugate base of a 1,1',2-trilinoleoyl-2'-palmitoyl cardiolipin.
The molecule <smiles>CC(=C)[C@H]1CC[C@@]2(C)[C@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3C[C@H](O)[C@@]12C</smiles> is A  hopanoid that is hop-22(29)-ene substituted by hydroxy groups at positions 7 and 15 respectively. It has been isolated from Hypocrella species. It has the role of fungal metabolite. It is also related to or classified as diol .  It is also related to or classified as hopanoid . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>[H][C@@]12CC[C@@]3(C)C4=CC[C@]5(CCC(C)(C)C[C@@]5([H])[C@]4(C)CC[C@]3([H])[C@@]1(C)C[C@@H](OC(=O)c1ccc(O)cc1)[C@H](OC(=O)c1ccc(O)cc1)C2(C)C)C(O)=O</smiles> is A  pentacyclic triterpenoid that is the diester obtained by the condensation of the hydroxy groups of 2alpha-hydroxymaprounic acid with p-hydroxybenzoic acid. Isolated from Maprounea africana, it exhibits inhibitory activity against HIV-1 reverse transcriptase. It has the role of metabolite. It has the role of HIV-1 reverse transcriptase inhibitor. Its functional parent is 4-hydroxybenzoic acid. Its functional parent is maprounic acid. It is also related to or classified as pentacyclic triterpenoid, benzoate ester.
The molecule <smiles>C[C@@]12CC[C@@]3(C(=C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)OC)[C@@H]1CC(CC2)(C)C)C</smiles> is a pentacyclic diterpenoid with formula C31H52O2, originally isolated from the leaves of Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an ether, a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an oleanane.
The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C3=CC[C@@]4([H])C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)[C@@H](CC[C@H]1O[C@@]1(C)CO)COC(C)=O</smiles> is Hypocrellol G, (rel)-. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>CC(C)CCCC(=O)CC(O)=O</smiles> is 7-methyl-3-oxooctanoic acid. Its functional parent is 7-methyloctanoic acid. It is also related to or classified as 3-oxo monocarboxylic acid.
The molecule <smiles>O[C@H]1[C@@H](O)C(NC(=O)CNC=O)O[C@@H]1COP(O)(O)=O</smiles> is A glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. It is a conjugate acid of N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide(2-). It is also related to or classified as glycinamide ribonucleotide(2-) .
The molecule <smiles>[H][C@@]12CC[C@@]3(C)C4=CC[C@]5(CCC(C)(C)C[C@@]5([H])[C@]4(C)CC[C@]3([H])[C@@]1(C)[C@H](O)C[C@H](OC(=O)c1ccc(O)cc1)C2(C)C)C(O)=O</smiles> is A  pentacyclic triterpenoid that is the  benzoate ester obtained by the condensation of the 3-hydroxy group of 1beta-hydroxymaprounic acid with p-hydroxybenzoic acid. Isolated from Maprounea africana, it exhibits  inhibitory activity against HIV-1 reverse transcriptase. It has the role of metabolite. It has the role of HIV-1 reverse transcriptase inhibitor. Its functional parent is 4-hydroxybenzoic acid. Its functional parent is maprounic acid. It is also related to or classified as pentacyclic triterpenoid, hydroxy monocarboxylic acid, benzoate ester.
The molecule <smiles>C[C@@H]1C[C@@H]2CC[C@H]3C(=C)C[C@@H](O3)CC[C@]45C[C@@H]6[C@H](O4)[C@H]7[C@@H](O6)[C@@H](O5)[C@@H]8[C@@H](O7)CC[C@@H](O8)CC(=O)C[C@H]9[C@H](C[C@H](C1=C)O2)O[C@@H]([C@@H]9OC)C[C@@H](C[NH3+])O</smiles> is an organic cation that is the conjugate acid of eribulin, obtained by protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an eribulin.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC4CCCCC4</smiles> is 3-cyclohexyl-1-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C3=CC[C@@]4([H])C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@]12C)OC(C)=O)[C@@H](CC[C@H]1O[C@@]1(C)CO)COC(C)=O</smiles> is Hypocrellol F, (rel)-. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](C[C@@H]([C@H]3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C[NH3+])O)O)[NH3+])[NH3+])[NH3+])O)CO)CO)O)O</smiles> is a quadruply-charged organic cation obtained by protonation of the four free amino groups of 2'''-acetyl-6'''-hydroxyneomycin C; major species at pH7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2'''-acetyl-6'''-hydroxyneomycin C.
The molecule <smiles>[H][C@]12[C@H](O)[C@]34C[C@@H](C[C@@H](OC(C)=O)[C@@]3([H])[C@@]1(CCCC2(C)C)COC4=O)C(=C)C=O</smiles> is A tetracyclic diterpenoid isolated from the leaves of a Chinese medicinal herb Isodon eriocalyx and has been shown to exhibit cytotoxicity towards human tumour cells. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as aldehyde . It is also related to or classified as delta-lactone .  It is also related to or classified as acetate ester . It is also related to or classified as bridged compound, tetracyclic diterpenoid.
The molecule <smiles>C1=CC2=C(C(=C1)Cl)SC=C2COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl</smiles> is a member of the class of imidazoles that carries a 2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl group at position 1. It is a dichlorobenzene, an ether, a member of imidazoles and a member of 1-benzothiophenes.
The molecule <smiles>[H][C@@]1(CC[C@@H](OC1)C(C)(C)O)[C@@]1([H])CC[C@@]2(C)C3=C(C=C[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@]1([H])CC3</smiles> is Hypocrellol E. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>OC(=O)CCC(=O)c1ccccc1C(O)=O</smiles> is 2-succinylbenzoic acid. Its functional parent is benzoic acid. It is a conjugate acid of 2-succinatobenzoate. It is also related to or classified as dicarboxylic acid.
The molecule <smiles>[H][C@]12C[C@]34CN5CCCC\C=C/CC[C@](O)(C=C(c6nccc7c8cccc(O)c8[nH]c67)[C@]3([H])CC5)[C@]4([H])N1CCCC\C=C/2</smiles> is an alkaloid that is manzamine A with a hydroxy substituent at position 8. Isolated from Pachypellina and Acanthostrongylophora, it exhibits inhibitory activity against Glycogen Synthase Kinase-3 (EC 2.7.11.26). It has the role of metabolite. It has the role of anti-HSV-2 agent. It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor. Its functional parent is manzamine A. It is also related to or classified as alkaloid . It is also related to or classified as isoquinolines, beta-carbolines.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as caproyl (hexanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively. It derives from a hexadecanoic acid, a linoleic acid and a hexanoic acid. It is a conjugate acid of a N-caproyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-).
The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[NH3+]</smiles> is an acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of beta-alanyl-CoA. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>[H][C@@]1(CC[C@@H](OC1)C(C)(C)O)[C@@]1([H])CC[C@@]2(C)C3=C([C@H](O)C[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@]1([H])CC3</smiles> is Hypocrellol D. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>N(=C=S)CCCC[S@@](=O)C</smiles> is A sulforaphane in which the sulfinyl group has S configuration. It is also related to or classified as sulforaphane .
The molecule <smiles>[H][C@]12C[C@]34CN5CCCC\C=C/CC[C@](O)(C=C(c6nccc7c8cc(O)ccc8[nH]c67)[C@]3([H])CC5)[C@]4([H])N1CCCC\C=C/2</smiles> is an alkaloid that is manzamine A with a hydroxy substituent at position 6. Isolated from Haliclona and Acanthostrongylophora, it exhibits inhibitory activity against Glycogen Synthase Kinase-3 (EC 2.7.11.26). It has the role of metabolite. It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor. Its functional parent is manzamine A. It is also related to or classified as alkaloid . It is also related to or classified as isoquinolines, beta-carbolines.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H](C(=O)[C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N</smiles> is a ribonucleotide that is the 3'-dehydro derivative of adenosine 5'-triphosphate. It is a ribonucleotide and a secondary alpha-hydroxy ketone. It derives from an ATP.
The molecule <smiles>[H][C@@]1(CC[C@@H](OC1)C(C)(C)O)[C@@]1([H])CC[C@@]2(C)C3=CC[C@@]4([H])C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C</smiles> is Hypocrellol C. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CC=O</smiles> is (1S)-1-hydroxy-23-oxo-24,25,26,27-tetranorcalciol. It is also related to or classified as aldehyde . It is also related to or classified as hydroxycalciol . It is also related to or classified as oxocalciol .