mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosylglucose in which two beta-D-glucose residues are linked (1->6). It has the role of epitope. It is also related to or classified as glycosylglucose.
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)OC)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-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]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@@H]1[C@H](C2=CC3=C(C(=C(N3)C=C4[C@H]([C@@H](C(=N4)C5=C6C(=C(C(=CC1=N2)N6)C)C(=O)[C@@H]5C(=O)OC)CCC(=O)OC/C=C(\\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)C(=O)C)C</smiles> is a bacteriopheophytin consisting of bacteriochlorophyll a with two hydrogen atoms replacing the magnesium centre. It is a bacteriopheophytin and a methyl ester.
The molecule <smiles>CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C[NH3+])C(N)=O</smiles> is A peptide cation that is the conjugate acid of Gly-L-Leu-L-Met-NH2, arising from the protonation of the N-terminal amino group. Major species at pH 7.3. It is a conjugate acid of Gly-L-Leu-L-Met-NH2. It is also related to or classified as peptide cation.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)[NH2+][C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO</smiles> is an organic cation obtained by protonation of the secondary amino group of acarbose; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an acarbose.
The molecule <smiles>CC(C)[C@H]1[C@H](C)C(C)(C)c2cc(C)c(cc12)C(=O)CCC(O)=O</smiles> is A  4-oxo monocarboxylic acid that is a synthetic musk fragrance and hydrophobic hapten with an indane core. It has the role of fragrance. It has the role of hapten. Its functional parent is traseolide. It is also related to or classified as 4-oxo monocarboxylic acid, indanes.
The molecule <smiles>CCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine having dodecanoyl as the acyl substituent. It has a role as a human metabolite. It is an O-acylcarnitine and a dodecanoate ester.
The molecule <smiles>CC1([C@@H]([C@H]1C(=O)OCC2=C(C(=CC(=C2F)F)F)F)C=C(Cl)Cl)C</smiles> is a carboxylic ester obtained by formal condensation of 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid and 2,3,5,6-tetrafluorobenzyl alcohol. It has a role as a pyrethroid ester insecticide. It is a carboxylic ester, a member of cyclopropanes, an organochlorine compound and an organofluorine compound. It derives from a 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1O)CO[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is A glycosylglucose consisting of alpha-L-fucopyranose and D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is D-glucopyranose. Its functional parent is alpha-L-fucose. It is also related to or classified as glycosylglucose.
The molecule <smiles>C(C[C@H](C(=O)O)N)C[C@@H](C(=O)O)N</smiles> is the meso-isomer of 2,6-diaminopimelic acid. It is a key constituent of bacterial peptidoglycan and is often found in human urine due to the breakdown of the gut microbes. It has a role as a human metabolite. It is a conjugate acid of a meso-2,6-diaminopimelate(2-). It is a tautomer of a meso-2,6-diaminopimelic acid dizwitterion.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC=O</smiles> is an indoleacetaldehyde that is acetaldehyde in which one of the methyl hydrogens are replaced by a indol-3-yl group. It is an intermediate metabolite in the metabolism of tryptophan. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a bacterial metabolite and a mouse metabolite.
The molecule <smiles>CCN(C[C@H]1[C@@H]([C@H](N1)CO)C2=CC=CC=C2)C(=O)C3=CC=NC=C3</smiles> is N-ethyl-N-[[(2R,3S,4S)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-4-pyridinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COC1=CC=CC=C1N=C2C(=C(C(S2)C(=O)NC3=C(C(=CC=C3)Cl)Cl)N)C(=O)N</smiles> is 3-amino-N2-(2,3-dichlorophenyl)-5-(2-methoxyphenyl)imino-2H-thiophene-2,4-dicarboxamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(C)(O)CCc1cc(ccc1O)-c1coc2cc(O)cc(O)c2c1=O</smiles> is A member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4' and a 3-hydroxy-3-methylbutyl moiety at position 3'. Isolated from the root barks of Brosimum utile, it exhibits cytotoxicity  against cell lines like MCF7 (human breast carcinoma), PC3 (human prostate carcinoma), HT29 (human colon cancer) and human dermis fibroblasts. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as tertiary alcohol . It is also related to or classified as 7-hydroxyisoflavones .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylethanolamine 36:2 zwitterion in which the acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It is a 1-acyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion and a phosphatidylethanolamine 36:2 zwitterion. It is a tautomer of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>C/C(=C\\C(=O)N(CCC[C@H]1C(=O)N[C@H](C(=O)N1)CCCN(C(=O)/C=C(\\C)/CCOC(=O)[C@H](CCCN(C(=O)/C=C(\\C)/CCO)[O-])NC(=O)C)[O-])[O-])/CCO</smiles> is a hydroxamic acid anion resulting from the removal of a proton from each of the three hydroxamic acid groups of desferricoprogen. It has a role as a siderophore. It is a conjugate base of a desferricoprogen.
The molecule <smiles>CC1=C(C=CC(=C1)C2=NOC(=N2)C)C3=CC=C(C=C3)C(=O)N4CCC5=CC6=C(C=C54)C7(CC[NH+](CC7)C)CO6</smiles> is an organic cation that is the conjugate acid of SB 224289, arising from protonation of the tertiary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a SB 224289.
The molecule <smiles>C[C@@H]1[C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2(CCC1=C)C(=O)O)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C</smiles> is a pentacyclic triterpenoid that is ursa-12,20(30)-diene substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3 and 23. It is a phytoalexin isolated from the peel of unripe kiwi fruit Actinidia deliciosa. It has a role as a metabolite and a phytoalexin. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an ursane.
The molecule <smiles>Cc1coc2C(=O)c3c(ccc4c3CCCC4(C)CO)C(=O)c12</smiles> is A diterpenoid that is  1,2,3,4-tetrahydrophenanthro[3,2-b]furan-7,11-dione substituted by a hydroxymethyl group at position 4 and methyl groups at positions 4 and 8 respectively. Isolated from Salvia miltiorrhiza, it exhibits platelet aggregation inhibitory activity. It has the role of metabolite. It has the role of platelet aggregation inhibitor. It is also related to or classified as primary alcohol . It is also related to or classified as diterpenoid . It is also related to or classified as p-quinones, cyclic ether, organic heterotetracyclic compound.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deox-beta-D-glucoyranosyl, beta-D-mannopyranosyl and 2-acetamido-2-deoxy-D-glucopyranosyl residues joined in sequence by (1->4) glycosidic linkages. Its functional parent is beta-D-Manp-(1->4)-D-GlcpNAc. It is also related to or classified as acetamides, amino sugar, amino trisaccharide.
The molecule <smiles>C1C(O1)COC2=CC=C(C=C2)CC3=CC=C(C=C3)OCC4CO4</smiles> is an aromatic ether that is bisphenol F where the hydrogens of both hydroxy groups have been replaced by a oxiran-2-ylmethyl group. It is an aromatic ether, an epoxide and a diarylmethane. It derives from a bisphenol F.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> is 1-[(5S,6S,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(C=O)C(CO)C(=O)O</smiles> is a 4-oxo monocarboxylic acid that is 4-oxobutanoic acid which is substituted by a hydroxymethyl group at position 2. It is a 4-oxo monocarboxylic acid, a 3-hydroxy monocarboxylic acid and an alpha-CH2-containing aldehyde. It derives from a butyric acid. It is a conjugate acid of a 2-(hydroxymethyl)-4-oxobutanoate.
The molecule <smiles>[H][C@]1(O[C@H](COC(=O)\C=C\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O[C@@H](C)[C@H](O)[C@H]1O)Oc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c(OC)c1</smiles> is A glycosyloxyflavone that consists of isorhamnetin substituted by a alpha-L-(6''''-p-coumaroyl-beta-D-glucopyranosyl)-(1->2)-rhamnopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from Ginkgo biloba, it exhibits antioxidant activity. It has the role of metabolite. Its functional parent is trans-4-coumaric acid. Its functional parent is isorhamnetin. It is also related to or classified as monomethoxyflavone .   It is also related to or classified as glycosyloxyflavone . It is also related to or classified as trihydroxyflavone, cinnamate ester, disaccharide derivative.
The molecule <smiles>CO[C@@H]1C[C@]23C4=C(CCN2CC=C3C=C1)COC(=O)C4</smiles> is an organic heterotetracyclic indole alkaloid isolated from the seeds and other parts of Erythrina species. It differs from the alpha isomer in having the double bond of the dihydropyranone ring located beta,gamma- to the lactone carbonyl group instead of alpha,beta-. It has a role as a muscle relaxant and a plant metabolite. It is an indole alkaloid, a delta-lactone, an organic heterotetracyclic compound and a tertiary amino compound.
The molecule <smiles>CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)NC</smiles> is an N-acyl-amino acid obtained by formal condensation of the carboxy group of (2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoic acid with the amino group of N-methyl-L-tryptophanamide. A cell permeable broad-spectrum matrix metalloproteinase (MMP) inhibitor It has a role as an EC 3.4.24.24 (gelatinase A) inhibitor, a neuroprotective agent, an anti-inflammatory agent, an antibacterial agent and an antineoplastic agent. It is a L-tryptophan derivative, a hydroxamic acid and a N-acyl-amino acid.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CC=C(C=C5)OC</smiles> is N-[(5R,6S,9S)-5-methoxy-8-[(4-methoxyphenyl)methyl]-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCC(=O)OC(C)C</smiles> is a fatty acid ester obtained by the formal condensation of carboxy group of dodecanoic acid with propan-2-ol. A metabolite found in human saliva. It has a role as a human metabolite. It is a fatty acid ester and an isopropyl ester. It derives from a dodecanoic acid.
The molecule <smiles>[H][C@]1(CC(=O)c2c(O)cc(O)cc2O1)c1cc(O)c(O)c(C\C=C(/C)CCC=C(C)C)c1</smiles> is A tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 4 and a geranyl group at position 5'. Isolated from Propolis from Okinawa, Japan, it exhibits radical scavenging activity. It has the role of metabolite. It has the role of radical scavenger. Its functional parent is (2S)-flavanone. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as tetrahydroxyflavanone.
The molecule <smiles>CC1CC[C@H](CC1OO)C(=C)C</smiles> is a peroxol (hydroperoxide) derived from (R)-limonene. It has a role as an allergen and a hapten. It derives from a hydride of a (4R)-limonene.
The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(O)C=3OC(=C(O)C(=O)C3C(O)=C2)C4=CC(OC)=C(O)C=C4)CO)[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> is Haploside F. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])O)O)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) arising from deprotonation of the phosphate OH groups of 1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-myo-inositol-5'-phosphate); major species at pH 7.3. It is a 1-phosphatidyl-1D-myo-inositol 3-phosphate(3-) and a 1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-3'-phosphate)(3-).
The molecule <smiles>CCCCCC1=C(C=C(C=C1)C)O</smiles> is a phenol having the structure of m-cresol substituted at the 6-position with an amyl group. It has a role as an antiseptic drug. It derives from a m-cresol.
The molecule <smiles>[H][C@@]12C[C@@H](CO)CC[C@]1(C)CC[C@]1(C)C3=CC=C4C(C)=C(O)C(=O)C=C4[C@]3(C)CC[C@@]21C</smiles> is A pentacyclic triterpenoid that is a bisnortriterpene isolated from Salacia madagascariensis and exhibits antileishmanial and antileukemic activities. It has the role of metabolite. It has the role of antileishmanial agent. It is also related to or classified as primary alcohol .  It is also related to or classified as enol . It is also related to or classified as enone . It is also related to or classified as quinomethanes . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@@H]1C)C)OC)C</smiles> is N-[(5R,6R,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]-4-oxanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[2HH]</smiles> is the stable isotope of hydrogen with relative atomic mass 2.014102 and a natural abundance of 0.0115 atom percent (from Greek deltaepsilonupsilontauepsilonrhoomicronnu, second). It contains a deuteron.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9S,10R)-9-[(dimethylamino)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]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CSCCCCCC[C@@H](C(=O)O)N</smiles> is an L-polyhomomethionine in which there are six methylene groups between the alpha-carbon and sulfur atoms. It is a L-polyhomomethionine and a tetrahomomethionine. It is a tautomer of a L-tetrahomomethionine zwitterion.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)NCCO</smiles> is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of oleic acid. The monounsaturated analogue of the endocannabinoid anandamide It has a role as a PPARalpha agonist and an EC 3.5.1.23 (ceramidase) inhibitor. It is a N-(long-chain-acyl)ethanolamine, an endocannabinoid and a N-acylethanolamine 18:1. It derives from an oleic acid.
The molecule <smiles>CC1(CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)OC)O)O</smiles> is a naphtho-gamma-pyrone that is fonsecin in which the hydroxy group at position 8 (meta to the methoxy group) has been converted to the corresponding methyl ether. Found in Aspergillus fonsecaeus. It has a role as an Aspergillus metabolite. It is a naphtho-gamma-pyrone, an aromatic ether, a member of phenols and a cyclic hemiketal. It derives from a fonsecin.
The molecule <smiles>CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)C3CC(=C)CC[C@]3(C)CC[C@]12C</smiles> is A pentacyclic triterpenoid that is a bisnortriterpene isolated from Salacia madagascariensis and exhibits antileishmanial and antileukemic activities. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of antileishmanial agent.  It is also related to or classified as enol . It is also related to or classified as enone . It is also related to or classified as quinomethanes . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CSCC#N)OC)SC2)C(=O)[O-].[Na+]</smiles> is an organic sodium salt that is the sodium salt of cefmetazole. It has a role as an antimicrobial agent. It contains a cefmetazole(1-).
The molecule <smiles>CC(=O)OC1=CC2=C(S1)CCN(C2)[C@H](C3=CC=CC=C3F)C(=O)C4CC4</smiles> is an 5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl acetate that is the (R)-enantiomer of prasugrel (the racemate is a cardiovascular drug). It is a conjugate base of a (R)-prasugrel(1+). It is an enantiomer of a (S)-prasugrel.
The molecule <smiles>C1=CC=C2C=C3C=C4C=C5C=C6C=C7C=C8C=C9C=CC=CC9=CC8=CC7=CC6=CC5=CC4=CC3=CC2=C1</smiles> is an acene that consists of nine ortho-fused benzene rings in a rectilinear arrangement. It is an acene and a member of nonacenes.
The molecule <smiles>CN1[C@@H](Cc2ccc(Oc3cc4cc(-c5ccc6c(C[C@@H](NC(=O)C(=O)c7cc(Cl)c(O)c(Cl)c7)C(=O)N[C@@H](C(=O)N[C@H]4C(=O)N[C@@H](C1=O)c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1)c[nH]c6c5)c3O)cc2)C(=O)N[C@@H](C(O)=O)c1ccc(O)cc1</smiles> is A heterodetic cyclic peptide which is a atropisomer of complestatin. It is isolated from the culture broth of Streptomyces and has anti-HIV-1 activity. It has the role of metabolite. It has the role of HIV-1 integrase inhibitor.    It is also related to or classified as organochlorine compound . It is also related to or classified as heterodetic cyclic peptide, polyphenol, organic heterobicyclic compound, cyclic ether.
The molecule <smiles>C=1C=2C[C@@H]3[C@]4([C@@](C2C=C(C1)OC)(CCCC4)CCN3C)[H]</smiles> is A 6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene in which the stereocenters at positions 4a, 10 and 10a have R-configuration. It is a prodrug of levorphanol and a strong narcotic analgesic, and listed as a schedule II controlled substance. It has the role of opioid analgesic. It has the role of prodrug. Its functional parent is Levorphanol. It is also related to or classified as 6-methoxy-11-methyl-1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene .
The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC/C=C\\CC(/C=C/C=CCC=C/C=C\\C(CCCCCC(=O)O)O)O</smiles> is a dihydroxydocosapentaenoic acid (DiHDPE) that is (8Z,15E,19Z)-docosa-8,10,13,15,19-pentaenoic acid carrying two hydroxy substituents at positions 7 and 17. An intermediate of specialized proresolving mediators It has a role as a specialised pro-resolving mediator and a human xenobiotic metabolite. It is a conjugate acid of a 7,17-dihydroxy-(8Z,15E,19Z)-docosa-8,10,13,15,19-pentaenoate.
The molecule <smiles>CN1/C(=C/C2=CC=[N+](C3=CC=CC=C23)CCC[N+](CCC[N+](CCC[N+]4=CC=C(C5=CC=CC=C45)/C=C/6\\SC7=CC=CC=C7N6C)(C)C)(C)C)/SC8=CC=CC=C18</smiles> is the tetracation of ToTo-1 dye. It has a role as a fluorochrome. It is a quinolinium ion, a benzothiazolium ion, a cyanine dye and a quaternary ammonium ion.
The molecule <smiles>Oc1ccccc1Cc1c(O)c2Cc3ccccc3Oc2c(C(=O)CCc2ccccc2)c1O</smiles> is A member of the class of a xanthenes that is 9H-xanthene substituted by hydroxy groups at positions 1 and 3, a 2-hydroxybenzyl group at position 2 and a 3-phenylpropanoyl group at position 4. Isolated from the roots of Uvaria acuminata, it exhibits potent cytotoxicity against human promyelocytic leukemia HL-60 cells. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as polyphenol, xanthenes, dihydrochalcones.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-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>C1=CC(=CC(=C1)OS(=O)(=O)O)O</smiles> is an aryl sulfate that is resorcinol with one of the two hydroxy groups substituted by a sulfo group. It is an aryl sulfate and a member of phenols. It derives from a resorcinol.
The molecule <smiles>C(C[C@@H](C(=O)[O-])[NH3+])C[NH+]=C(N)N</smiles> is the L-enantiomer of argininium(1+). It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a L-argininium(2+). It is a conjugate acid of a L-arginine. It is an enantiomer of a D-argininium(1+).
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)[O-])O)O)O)O)O)O</smiles> is a carbohydrate acid anion that is the conjugate base of cellobionic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a cellobionic acid.
The molecule <smiles>[H][C@]1(Oc2cc(O)cc(O)c2C(=O)[C@]1([H])[C@]1([H])C(=O)c2c(O)cc(O)cc2O[C@]1([H])c1ccc(OC)cc1)c1ccc(OC)cc1</smiles> is A biflavonoid that consists of two units of 5,7-dihydroxy-4'-methoxyflavanone attached at the C-3 position (the meso-isomer). Isolated from Stellera chamaejasme, it exhibits antimitotic and antifungal activity. It has the role of antifungal agent. It has the role of antimitotic. It has the role of plant metabolite. It is also related to or classified as 4'-methoxyflavanones . It is also related to or classified as hydroxyflavanone . It is also related to or classified as ring assembly, biflavonoid.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-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]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C/C=C(\\C)/C(=O)O[C@H]1[C@]2(C[C@@]3([C@]1([C@H](C4=C5[C@H](C(=O)O[C@H]([C@@]5(CC[C@@H]4[C@@]3([C@H]2CC(=O)OC)C)C)C6=COC=C6)OC(=O)C(C)(C)O)OC(=O)C)O)OC(=O)C)C</smiles> is a limonoid that is the 1,30-diacetyl derivative of trichagmalin F. It has been isolated from Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, a methyl ester, a tertiary alcohol, a secondary alcohol and an acetate ester. It derives from a 2-hydroxyisobutyric acid, a tiglic acid and a trichagmalin F.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 19 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)O</smiles> is a linear amino trisaccharide consisting of alpha-neuraminyl, beta-D-galactosyl and N-acetyl-D-glucosamine residues linked in a (2->3) and (1->4) sequence. It is a glucosamine oligosaccharide and a trisaccharide derivative.