mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[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@H]4O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O</smiles> is A linear amino tetrasaccharide comprising alpha-D-galactosyl, beta-D-galactosyl, N-acetyl-beta-D-galactosaminyl and N-acetyl-alpha-D-galactosamine residues linked sequentially (1->3), (1->4) and (1->6). It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino sugar, amino tetrasaccharide.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1c(O)ccc2C(=O)c3nccc4c(OC)c5OCOc5c(-c12)c34</smiles> is an isoquinoline alkaloid that is 4,5,6,6a-tetradehydronoraporphin-7-one substituted by a methylenedioxy group across positions 1 and 2, methoxy groups at positions 3 and 11 and a hydroxy group at position 10. Isolated from the roots of Lindera chunii, it exhibits anti-HIV activity. It has the role of metabolite. It has the role of HIV-1 integrase inhibitor. Its functional parent is aporphine.  It is also related to or classified as phenols . It is also related to or classified as isoquinoline alkaloid, aromatic ether, oxacycle, organic heteropentacyclic compound, cyclic ketone.
The molecule <smiles>CC1=C(C=C(C=C1[N+](=O)[O-])N)NO</smiles> is a member of the class of amino-nitrotoluenes that is 4-amino-6-nitrotoluene bearing an additional hydroxylamino group at position 2. It has a role as a xenobiotic metabolite. It is an amino-nitrotoluene and a member of hydroxylamines.
The molecule <smiles>CC1=CC2=C(C(=C1C3=C4C(=C(C=C3C)O)C(=O)C5=C(C4=O)C=CC(=C5O)[O-])O)C(=O)C6=C(C2=O)C=CC(=C6O)[O-]</smiles> is a phenolate anion that is the dianion of cladofulvin, obtained from the deprotonation of the 6 and 7'-hydroxy groups. Major species at pH 7.3. It is a conjugate base of a cladofulvin.
The molecule <smiles>O1C(OC2C(O)C(OC3OCC(O)(C)C(C3O)NC)C(O)CC2N)C(N)CCC1CNC</smiles> is SU-3. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@@H]1O)C(O)=O</smiles> is A pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 3, 19 and 24 (the 3beta,19alpha stereoisomer). It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite. Its functional parent is oleanolic acid.  It is also related to or classified as sapogenin . It is also related to or classified as pentacyclic triterpenoid, hydroxy monocarboxylic acid.
The molecule <smiles>P(=O)([O-])([O-])[O-].[Mg+2].[NH4+]</smiles> is an inorganic phosphate that is the ammonium magnesium salt of phosphoric acid. It has the role of fertilizer. It is also related to or classified as inorganic phosphate, magnesium salt, ammonium salt.
The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC3[C@@H]([C@H]([C@@H]([C@@H](O3)C(=O)O)O)O)O)O)O</smiles> is a UDP-sugar in which the sugar component is L-iduronic acid. It is a member of iduronates and an UDP-sugar. It derives from a L-idopyranuronic acid. It is a conjugate acid of an UDP-L-iduronate(3-).
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)C\C=C/CC([O-])=O</smiles> is pentaanion of cis-3,4-didehydroadipoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC</smiles> is an alanine derivative that is methyl alaninate in which one of the hydrogens attached to the nitrogen is substituted by a methoxyacetyl group, while the other is substituted by a 2,6-dimethylphenyl group. It is an alanine derivative, an aromatic amide, a carboxamide, an ether and a methyl ester.
The molecule <smiles>O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3cc(O)cc(O)c3O2)[C@H](O)[C@H]1O</smiles> is A flavanone glycoside that is 6,8,4'-trihydroxyflavanone attached to a 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl moiety at position 4' via a glycosidic linkage. Isolated from Leucas urticifolia, it acts as a cholinesterase inhibitor. It has the role of metabolite. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. Its functional parent is trans-4-coumaric acid. It is also related to or classified as beta-D-glucoside . It is also related to or classified as cinnamate ester, dihydroxyflavanone, flavanone glycoside.
The molecule <smiles>C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC(=O)OCC3=CN=CC=C3</smiles> is a member of the class of benzamides resulting from the formal condensation of the carboxy group of the pyridin-3-ylmethyl carbamate derivative of p-(aminomethyl)benzoic acid with one of the amino groups of benzene-1,2-diamine. It is an inhibitor of histone deacetylase isoform 1 (HDAC1) and isoform 3 (HDAC3). It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of pyridines, a carbamate ester, a substituted aniline, a primary amino compound and a member of benzamides. It derives from a 1,2-phenylenediamine.
The molecule <smiles>C(CC[NH+]=C(N)N)C[C@@H](C(=O)[O-])[NH3+]</smiles> is a guanidinium ion that is the conjugate acid of L-homoarginine; major species at pH 7.3. It is a conjugate acid of a L-homoarginine.
The molecule <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O</smiles> is A pentacyclic triterpenoid that is the C-4 epimer of hederagenin. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite. Its functional parent is oleanolic acid.  It is also related to or classified as sapogenin . It is also related to or classified as pentacyclic triterpenoid, dihydroxy monocarboxylic acid.
The molecule <smiles>CCCCCCCCNC(=O)CC1=CC(=C(C=C1)O)OC</smiles> is a monocarboxylic acid amide that is the N-octyl amide of homovanillic acid. It has a role as a protective agent. It is a monocarboxylic acid amide and a member of guaiacols. It derives from a homovanillic acid.
The molecule <smiles>O1C(/C(/[C@H]2[C@@H]1C3=C(C2)C=CC=C3)=C/O[C@H]4OC(C(=C4)C)=O)=O</smiles> is A (3E)-3-{[(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)oxy]methylidene}-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one that has (3aS,8bR) configuration in the indenofuranone moiety and S at the chiral centre in the furanone ring. It is also related to or classified as (3E)-3-{[(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)oxy]methylidene}-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one . It is also related to or classified as synthetic strigolactone.
The molecule <smiles>CCCCCCCC[C@H]([C@H](CCCCCCCC(=O)O)O)O</smiles> is a hydroxy fatty acid that is octadecanoic acid carrying two hydroxy substituents at positions 9 and 10. It is a dihydroxy monocarboxylic acid and a hydroxyoctadecanoic acid. It derives from an octadecanoic acid. It is a conjugate acid of a (9S,10R)-dihydroxyoctadecanoate. It is an enantiomer of a (9R,10S)-dihydroxyoctadecanoic acid.
The molecule <smiles>O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2)[C@H](O)[C@H]1O</smiles> is A flavanone glycoside that is (S)-naringenin attached to a  6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl moiety at position 4' via a glycosidic linkage. Isolated from Leucas urticifolia, it acts as a cholinesterase inhibitor. It has the role of metabolite. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. Its functional parent is (S)-naringenin. Its functional parent is trans-4-coumaric acid. It is also related to or classified as (2S)-flavan-4-one . It is also related to or classified as beta-D-glucoside . It is also related to or classified as cinnamate ester, dihydroxyflavanone, flavanone glycoside.
The molecule <smiles>C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O</smiles> is a trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 6 and 4'. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)NCCO)O)O)O</smiles> is an N-acylethanolamine resulting from the formal condensation of the carboxy group 11-epi-prostaglandin F2alpha with the amino group of ethanolamine. It is a N-acylethanolamine and a monocarboxylic acid amide. It derives from an 11-epi-prostaglandin F2alpha.
The molecule <smiles>C1CC1CC(=O)N2C[C@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CC5=CC(=CC=C5)F</smiles> is (6R,7S,8R)-4-(2-cyclopropyl-1-oxoethyl)-7-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(COC(C)=O)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]21C</smiles> is A pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite. It is also related to or classified as diol .   It is also related to or classified as acetate ester . It is also related to or classified as pentacyclic triterpenoid, cyclic terpene ketone.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NCCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as palmitoyl while the phosphatidyl acyl groups are both specified as oleoyl; major species at pH 7.3. It is a conjugate base of a N-palmitoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>O=C1C23C(=O)NC(C2C(C)C(=CC3C=C(CCC(C(C(C1)O)O)O)C)C)CC(C)C</smiles> is Aspochalasin E. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>[H][C@]12CC(C)(C)CC1=C(C)[C@H](CO)CC[C@H]2C</smiles> is A carbobicyclic compound that is 1,2,3,3a,4,5,6,7-octahydroazulene substituted by methyl groups at positions 2, 2, 4 and 8, and by a hydroxymethyl group at position 8 (the 5R,8R,8aR-stereoisomer). It is a sesquiterpenoid synthesised by heterologous expression of a sesquiterpene synthase from the basidiomycete Irpex lacteus. It is also related to or classified as sesquiterpenoid, carbobicyclic compound.
The molecule <smiles>CCC1=CC=CO1</smiles> is a member of the class of furans that is furan in which the hydrogen atom at position 2 has been replaced by an ethyl group. It has a role as a plant metabolite, a fragrance, a Maillard reaction product and a bacterial metabolite. It is a member of furans and a volatile organic compound. It derives from a furan.
The molecule <smiles>CCNc1nc(NC(C)(C)C)nc(SC)n1</smiles> is A methylthio-1,3,5-triazine that is 2-(methylsulfanyl)-1,3,5-triazine substituted by a tert-butylamino and an ethylamino group at positions 2 and 4 respectively. It has the role of herbicide. It has the role of xenobiotic. It has the role of environmental contaminant. It is also related to or classified as diamino-1,3,5-triazine, methylthio-1,3,5-triazine.
The molecule <smiles>[H][C@@]1(O[C@@H]2C[C@]3([H])[C@H](O)C[C@]4([H])[C@]([H])(CC[C@@]5(C)[C@@]4([H])C[C@]4([H])O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@]54[H])[C@@]3(C)C[C@H]2O)O[C@H](CO)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A spirostanyl glycoside that is agigenin attached to a pentasaccharide unit via a glycosidic linkage. Isolated from the flowers of Allium leucanthum, it exhibits antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is agigenin. It is also related to or classified as 2alpha-hydroxy steroid, spirostanyl glycoside, pentasaccharide derivative.
The molecule <smiles>C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)OP(=O)(O)O</smiles> is a ketoheptose phosphate consisting of sedoheptulose having a phosphate group at the 7-position. It is an intermediate metabolite in the pentose phosphate pathway. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a sedoheptulose derivative and a ketoheptose phosphate. It derives from a sedoheptulose. It is a conjugate acid of a sedoheptulose 7-phosphate(2-).
The molecule <smiles>CCS(=O)(=O)CCN1C(=NC=C1[N+](=O)[O-])C</smiles> is 1H-imidazole substituted at C-1 by a (2-ethylsulfonyl)ethyl group, at C-2 by a methyl group and at C-5 by a nitro group. It is used as an antiprotozoal, antibacterial agent. It has a role as an antiprotozoal drug, an antibacterial drug and an antiparasitic agent.
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])OP(=O)([O-])OP(=O)(O)[O-])O)N=C(NC2=O)N</smiles> is a ribonucleoside triphosphate oxoanion that is the hexaanion of guanosine 3'-diphosphate 5'-triphosphate; major species at pH 7.3. It is a conjugate base of a guanosine 3'-diphosphate 5'-triphosphate. It is a conjugate acid of a guanosine 3'-diphosphate 5'-triphosphate(7-).
The molecule <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]21C</smiles> is A pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite. It is also related to or classified as pentacyclic triterpenoid, triol, cyclic terpene ketone.
The molecule <smiles>C[C@H]1[C@@H]([C@@](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)NO)OC</smiles> is a dTDP-sugar having N-hydroxy-beta-L-evernosamine as the sugar component. It is a dTDP-sugar and a member of hydroxylamines. It is a conjugate acid of a dTDP-N-hydroxy-beta-L-evernosamine(2-).
The molecule <smiles>CC(N)CC(N)C([O-])=O</smiles> is an alpha-amino-acid anion that is the  conjugate base of 2,4-diaminopentanoic acid. Its functional parent is valerate. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>[H][C@@]12C(=C)[C@@]34COC(=O)[C@H]3C[C@](C)(C[C@]43CC[C@]4([H])[C@](C)(C=CC(=O)OC4(C)C)[C@]13[H])C2=O</smiles> is A meroterpenoid with formula C25H30O5. It is isolated from the fungus Aspergillus stellatus. It has the role of marine metabolite. It has the role of Aspergillus metabolite. It is also related to or classified as gamma-lactone . It is also related to or classified as cyclic ketone, epsilon-lactone, organic heterohexacyclic compound, meroterpenoid.
The molecule <smiles>[H][C@]12CC[C@@H](C)[C@]1([H])[C@@](O)(C(=O)[C@@H](C)CC[C@H]1OC(=O)C=C1C)C1=CC(C)(C)O[C@]1(O)[C@@H]2C</smiles> is A natural product found in Leucosceptrum canum. It has the role of metabolite. It has the role of angiogenesis inhibitor. It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is also related to or classified as tertiary alpha-hydroxy ketone .     It is also related to or classified as butenolide . It is also related to or classified as tertiary alcohol . It is also related to or classified as sesterterpenoid, terpene ketone, organic heterotricyclic compound, terpene lactone.
The molecule <smiles>CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)N</smiles> is a dipeptide composed of L-glutamic acid and L-leucine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-leucine.
The molecule <smiles>[H+].C[C@@H](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2.[Cl-]</smiles> is a hydrochloride. It has a role as an antineoplastic agent, a cardiovascular drug, a chelator and an immunosuppressive agent. It contains a (+)-dexrazoxane.
The molecule <smiles>CC(C)[C@@H]1C[C@@H](OC(C)=O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]21C</smiles> is A pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as diol .   It is also related to or classified as acetate ester . It is also related to or classified as pentacyclic triterpenoid, cyclic terpene ketone.
The molecule <smiles>C1COC2=C([C@]13C(=O)NC(=O)N3)C=C(C=C2)F</smiles> is an azaspiro compound having a monofluoro-substituted chromane skeleton spiro-linked to an imidazolidinedione ring. It has a role as an EC 1.1.1.21 (aldehyde reductase) inhibitor and an antioxidant. It is an imidazolidinone, a member of chromanes, an oxaspiro compound, an azaspiro compound and an organofluorine compound.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)COC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide consisting of D-galactopyranose, beta-D-galactopyranose and D-glucopyranose joined in sequence by (1->6) and (1->4) glycosidic bonds. Its functional parent is lactose. It is also related to or classified as partially-defined glycan, trisaccharide.
The molecule <smiles>O(C(C[N+](C)(C)C)C(=O)C)C</smiles> is Acetyl-methylcholine. It is also related to or classified as ketone . It is also related to or classified as organic amino compound.
The molecule <smiles>OC(=O)CC1(Cl)OC(=O)C(Cl)=C1</smiles> is an organochlorine compound that is 2,5-dihydro-2-furylacetic acid substituted by chloro groups at positions 2 and 4 and an oxo group at position 5. It is a conjugate acid of 2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetate.  It is also related to or classified as organochlorine compound . It is also related to or classified as 5-oxo-2-furylacetic acid.
The molecule <smiles>[H][C@]12CC[C@@H](C)[C@]1([H])[C@@](O)(C(=O)[C@@H](C)C[C@H]1[C@H](O)C=C(C)C1=O)[C@]1(O)C=C(C)CO[C@]1(O)[C@@H]2C</smiles> is A sesterterpenoid isolated from Leucosceptrum canum. It has been shown to exhibit anti-angiogenic and inhibitory activity against prolyl endopeptidase ( EC 3.4.21.26 ). It has the role of metabolite. It has the role of angiogenesis inhibitor. It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is also related to or classified as tertiary alpha-hydroxy ketone .    It is also related to or classified as secondary alcohol . It is also related to or classified as tertiary alcohol . It is also related to or classified as sesterterpenoid, terpene ketone, organic heterotricyclic compound.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)CCC)C)OC)C</smiles> is N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at position 1 and 2 are specified as arachidonoyl and palmitoyl respectively. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and a phosphatidylcholine (20:4/16:0). It derives from a hexadecanoic acid and an arachidonic acid.
The molecule <smiles>C[C@@H]1C(=O)[C@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of dTDP-4-dehydro-6-deoxy-alpha-D-gulose. It is a conjugate base of a dTDP-4-dehydro-6-deoxy-alpha-D-gulose.
The molecule <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O)[C@H](O)C[C@]4(C)C3=CC[C@]21C</smiles> is A pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has the role of metabolite. It has the role of plant metabolite.  It is also related to or classified as pentol . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>OC(=O)C=Cc1ccc(O)c(O)c1</smiles> is A hydroxycinnamic acid that is cinnamic acid in which the phenyl ring is substituted by hydroxy groups at positions 3 and 4. It exists in cis and trans forms; the latter is the more common. It has the role of antioxidant. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor. It has the role of EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It has the role of EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor. It has the role of EC 2.5.1.18 (glutathione transferase) inhibitor. It has the role of plant metabolite.  It is also related to or classified as catechols . It is also related to or classified as hydroxycinnamic acid.
The molecule <smiles>CCCCCC[C@@H](O)C/C=C\\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\\C[C@H](O)CCCCCC)COC(=O)CCCCCCC/C=C\\C[C@H](O)CCCCCC</smiles> is a triglyceride formed by acylation of the three hydroxy groups of glycerol with ricinoleic acid, ((9Z,12R)-12-hydroxydec-9-enoic acid). It is the main constituent of castor oil. It is a triglyceride, a homoallylic alcohol and a secondary alcohol. It derives from a ricinoleic acid.
The molecule <smiles>COC1CC(\C(=C\C#N)\C(C1OC)O)O</smiles> is 2-(2,6-dihydroxy-3,4-dimethoxycyclohexylidene)acetonitrile. It is also related to or classified as nitrile . It is also related to or classified as cyclitol .
The molecule <smiles>S(O)(N[C@@H]1[C@@H](O)[C@H](O[C@H]2OC(=C(O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O[C@H]1O)CO)(=O)=O</smiles> is an L-threo-hex-4-enopyranuronosyl-(1->4)-D-GlcpNS in which both anomeric centres have beta configuration. It is also related to or classified as L-threo-hex-4-enopyranuronosyl-(1->4)-D-GlcpNS .
The molecule <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@@](C)(O)\C=C\[C@@H](CC)C(C)C</smiles> is A member of the class of phytosterols that is stigmasta-5,22-diene substituted by hydroxy groups at positions 3 and 20 (the 3beta,22E stereoisomer). Isolated from the whole plants of Leucas urticifolia, it exhibits cholinesterase inhibitory activity. It has the role of metabolite. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid .  It is also related to or classified as tertiary alcohol . It is also related to or classified as 3beta-sterol . It is also related to or classified as phytosterols.
The molecule <smiles>CCCCCCCCCCCCCCCC(=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</smiles> is a saturated fatty acyl-CoA(4-) that is palmitoyl-CoA in which the phosphate and diphosphate groups have been deprotonated to give the corresponding tetra-anion. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a saturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a palmitoyl-CoA.
The molecule <smiles>CN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6O)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC</smiles> is a diterpene alkaloid with formula C24H39NO9 that is isolated from the roots of Aconitum carmichaelii. It has a role as a plant metabolite. It is a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tertiary amino compound and a pentol. It derives from a hydride of an aconitane.
The molecule <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C</smiles> is A pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite. It is also related to or classified as pentacyclic triterpenoid, tetrol.