mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H](Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)O1)C(O)=O</smiles> is an N(2)-carboxyethyl-2'-deoxyguanosine where the N(2)-carboxyethyl group has (S)-configuration. It is also related to or classified as N(2)-carboxyethyl-2'-deoxyguanosine .
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(=O)NC3=CC=CC=C3</smiles> is 1-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12CCC[C@]1([H])[C@H](N(C2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)N[C@@H](CCC)C(=O)C(=O)NC1CC1</smiles> is an oligopeptide consisting of N-(pyrazin-2-ylcarbonyl)cyclohexylalanyl, 3-methylvalyl, octahydrocyclopenta[c]pyrrole-1-carboxy, and 3-amino-N-cyclopropyl-2-oxohexanamide residues joined in sequence. Used for treatment of chronic hepatitis C virus genotype 1 infection. It has the role of antiviral drug. It has the role of peptidomimetic. It has the role of hepatitis C protease inhibitor. It is also related to or classified as oligopeptide . It is also related to or classified as cyclopentapyrrole, pyrazines, cyclopropanes.
The molecule <smiles>[C@H]1(C[C@@H](O)CN1)C(O)=O</smiles> is an optically active form of 4-hydroxyproline having L-trans-configuration. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of human metabolite. It is also related to or classified as 4-hydroxyproline .
The molecule <smiles>O[C@H](Cc1ccc(O)c(O)c1)C(O)=O</smiles> is A (2R)-2-hydroxy monocarboxylic acid that is (R)-lactic acid substituted at position 3 by a 3,4-dihydroxyphenyl group. It is a conjugate acid of (2R)-3-(3,4-dihydroxyphenyl)lactate. It is also related to or classified as 3-(3,4-dihydroxyphenyl)lactic acid . It is also related to or classified as (2R)-2-hydroxy monocarboxylic acid .
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](COC(=O)C[C@@](C)(O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@@H]1O</smiles> is A pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is 3-hydroxy-3-methylglutaric acid. Its functional parent is 16alpha-hydroxygypsogenic acid.   It is also related to or classified as carboxylic ester . It is also related to or classified as hydroxy carboxylic acid, pentacyclic triterpenoid, triterpenoid saponin, tetrasaccharide derivative.
The molecule <smiles>C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CSC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)C(=O)OC)NC(=O)[C@H](CC4=CC=C(C=C4)O)N)O</smiles> is a nine-membered oligopeptide that consists of tyrosyl, threonyl, prolyl, lysyl, valyl, prolyl, tyrosyl, methionyl and methyl S-farnesylcysteinate residues joined in sequence. A peptide pheromone released by Schizosaccharomyces pombe cells of the cellular mating type Minus. It is an oligopeptide, a peptide pheromone and a methyl ester.
The molecule <smiles>C[C@@H](Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)O1)C(O)=O</smiles> is an N(2)-carboxyethyl-2'-deoxyguanosine where the N(2)-carboxyethyl group has (R)-configuration. It is also related to or classified as N(2)-carboxyethyl-2'-deoxyguanosine .
The molecule <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]34CC[C@@H](C[C@]3(O)[C@H](O)C[C@@]21OC4)OS(O)(=O)=O)[C@H](C)\C=C\CC(C)C</smiles> is A steroid sulfate that is 5alpha-cholestane with a double bond at position 22, hydroxy groups at positions 5 and 6, a bridged oxolane between positions 8 and 19 and a sulfate group at position 3. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of antifungal agent. It is a conjugate acid of eurysterol B(1-).  It is also related to or classified as diol . It is also related to or classified as steroid sulfate, bridged compound, 6beta-hydroxy steroid, cyclic ether, 5alpha-hydroxy steroid.
The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. 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([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC[C@@H](C)C([O-])=O</smiles> is A steroid acid anion that is the conjugate base of (25R)-Delta(4)-dafachronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as Delta(4)-dafachronate .
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](COC(=O)C[C@@](C)(O)CC(O)=O)O[C@H]1OC[C@H]1O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@]5([H])CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A pentacyclic triterpenoid saponin isolated from the aerial parts of  Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is 3-hydroxy-3-methylglutaric acid. Its functional parent is 16alpha-hydroxygypsogenic acid.  It is also related to or classified as carboxylic ester . It is also related to or classified as pentacyclic triterpenoid, hydroxy monocarboxylic acid, triterpenoid saponin.
The molecule <smiles>CN1CCOC(C2=CC=CC=C2C1)C3=CC=CC=C3</smiles> is a member of the class of benzoxazocines that is 3,4,5,6-tetrahydro-1H-2,5-benzoxazocine substituted by phenyl and methyl groups at positions 1 and 5 respectively. It is a benzoxazocine and a tertiary amino compound.
The molecule <smiles>O[C@H]1CC[C@@H](CC1)C(O)=O</smiles> is trans-4-hydroxycyclohexanecarboxylic acid. It is a conjugate acid of trans-4-hydroxycyclohexanecarboxylate. It is also related to or classified as 4-hydroxycyclohexanecarboxylic acid .
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1nc(NCC(O)=O)[nH]c2=O</smiles> is A guanosine derivative having a carboxymethyl group attached at the N(2)-position. It is also related to or classified as guanosines.
The molecule <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]34CC[C@@H](C[C@]3(O)[C@H](O)C[C@@]21OC4)OS(O)(=O)=O)[C@H](C)CCCC(C)C</smiles> is A steroid sulfate that is 5alpha-cholestane substituted by hydroxy groups at positions 5 and 6, a bridged oxolane at positions 8 and 19 pand a sulfate group at position 3. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of antifungal agent. It is a conjugate acid of eurysterol A(1-).  It is also related to or classified as diol . It is also related to or classified as steroid sulfate, bridged compound, 6beta-hydroxy steroid, cyclic ether, organic heteropentacyclic compound, 5alpha-hydroxy steroid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12CC=C3[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC[C@@H](C)C([O-])=O)[C@@]1(C)CCC(=O)C2</smiles> is A steroid acid anion that is the conjugate base of (25R)-Delta(7)-dafachronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as steroid acid anion.
The molecule <smiles>[H][C@@]1(C[C@@H](O)[C@@H](O)[C@@H](C)O1)c1c(OC)cc2oc(cc(=O)c2c1O)-c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1</smiles> is A C-glycosyl compound that is flavone substituted by hydroxy group at position 5, a methoxy group at position 7, a beta-D-glucopyranosyloxy group at position 4' and a beta-D-oliopyranosyl moiety at position 6. Isolated from Drymaria diandra, it exhibits natioxidant activity. It has the role of antioxidant. It has the role of metabolite.  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 C-glycosyl compound, monohydroxyflavone.
The molecule <smiles>C(=C/C(=O)[O-])\\C(=O)O.[Na+]</smiles> is an organic sodium salt resulting from the replacement of the proton from one of the carboxy groups of fumaric acid by a sodium ion. It has a role as a food acidity regulator. It contains a fumarate(1-).
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino tetrasaccharide comprising an alpha-N-acetylneuraminyl residue (2->3)-linked to a beta-D-galactopyranosyl residue which is itself linked at position 4 to a beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl group. It is also related to or classified as galactosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>CC[C@H]1\C=C(C)\[C@@H](O)C\C=C\C=C(CO[C@@H]2O[C@H](C)[C@@H](OC(=O)c3c(O)c(Cl)c(O)c(Cl)c3CC)[C@H](O)[C@@H]2OC)\C(=O)OC(C\C=C(C)\C=C(C)\[C@@H]1O[C@@H]1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]1O)[C@@H](C)O</smiles> is an 18-membered macrolide that is a fermentation product obtained from the Actinomycete Dactylosporangium aurantiacum. A narrow spectrum antibiotic used for treatment of Clostridium difficile-related infections. It has the role of antibacterial drug. It has the role of EC 2.7.7.6 (RNA polymerase) inhibitor. It has the role of bacterial metabolite. It is also related to or classified as glycoside .  It is also related to or classified as phenols . It is also related to or classified as organochlorine compound . It is also related to or classified as carboxylic ester . It is also related to or classified as macrolide antibiotic.
The molecule <smiles>[C@@H]1(C[C@H](O)CN1)C(O)=O</smiles> is A 4-hydroxy-D-proline in which the hydroxy group at position 4 has S-configuration. It is also related to or classified as 4-hydroxy-D-proline .
The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC[C@H](C)C([O-])=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> is A steroid acid anion that is the conjugate base of (25S)-dafachronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as steroid acid anion.
The molecule <smiles>[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)CCC[C@@]2(C)C(=O)O[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1O)C(=C)C4</smiles> is an ent-kaurane diterpenoid that is ent-kaur-16-en-18-oic acid substituted by a beta-L-3',5'-diacetoxy-arabinofuranosyl moiety at position 18 via a glycosidic linkage. It is isolated from the whole herb of Sagittaria pygmaea and exhibits antibacterial activity against the oral pathogens. It has the role of metabolite. It has the role of antibacterial agent. Its functional parent is beta-L-arabinofuranose.  It is also related to or classified as acetate ester . It is also related to or classified as ent-kaurane diterpenoid.
The molecule <smiles>C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\\C=C(\\C(=O)NC2=CC(=C(C(=C2O)C1)NCC=C)O)/C)OC)OC(=O)N)\\C)C)O)OC</smiles> is an ansamycin that is tanespimycin in which the benzoquinone moiety has been reduced to the corresponding hydroquinone. A semi-synthetic analogue of geldanamycin, it is used (generally as the hydrochloride salt) in cancer treatment. It has a role as a Hsp90 inhibitor and an antineoplastic agent. It is a member of hydroquinones, an ansamycin, an organic heterobicyclic compound, a secondary amino compound, a semisynthetic derivative and a carbamate ester. It derives from a geldanamycin. It is a conjugate base of a retaspimycin(1+).
The molecule <smiles>CC(Nc1nc2[nH]cnc2c(=O)[nH]1)C(O)=O</smiles> is an alanine derivative consisting of alanine having a 6-oxo-6,9-dihydro-1H-purin-2-yl group attached to the amino function. Its functional parent is guanine. It is also related to or classified as alanine derivative.
The molecule <smiles>COC(=O)C(=O)OC</smiles> is Methyl oxalate. Its functional parent is oxalic acid.  It is also related to or classified as methyl ester . It is also related to or classified as diester . It is also related to or classified as dicarboxylic acids and O-substituted derivatives.
The molecule <smiles>[H]C(=O)\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@H](O)CC1(C)C</smiles> is (3S)-all-trans-3-hydroxyretinal. Its functional parent is all-trans-retinal. It is also related to or classified as retinoid .
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC[C@H](C)C([O-])=O</smiles> is A steroid acid anion that is the conjugate base of (25S)-cholestenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 3beta-hydroxycholest-5-en-26-oate .
The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@@]4(C)C=CC(=O)[C@@H](C)[C@]4([H])[C@H](OC(C)=O)C(=O)[C@]3(C)[C@@]1(C)C[C@H](OC(C)=O)\C2=C(\CCCC(C)(C)O)C(O)=O</smiles> is A tetracyclic triterpenoid that is 29-nordammara-1,17(20)-diene substituted by acetoxy groups at positions 6 and 16, a carboxy group at position 21, a hydroxy group at position 25 and oxo groups at positions 3 and 7 respectively. It is isolated from the marine-derived fungal strain  Aspergillus sydowii PFW1-13 and exhibits antibacterial activity. It has the role of antibacterial agent. It has the role of Aspergillus metabolite. It is also related to or classified as 3-oxo-Delta(1) steroid . It is also related to or classified as tertiary alcohol .   It is also related to or classified as acetate ester . It is also related to or classified as tetracyclic triterpenoid, oxo monocarboxylic acid, alpha,beta-unsaturated monocarboxylic acid, cyclic ketone.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O[C@H]([C@H](CO)NC(=O)C)[C@H]([C@@H](CO)O)O)CO)OC2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O</smiles> is a glycosyl alditol derivative consisting of D-galactopyranose, 2-acetamido-2-deoxy-D-glucopyranose and 2-acetamido-2-deoxy-D-galactitol residues joined in sequence by (1->4) and (1->3) glycosidic bonds. It is a glycosyl alditol derivative, a partially-defined glycan and a member of acetamides. It derives from a N-acetyl-D-galactosaminitol, a D-Galp-(1->4)-D-GlcpNAc and a 3-O-(N-acetyl-D-glucosaminyl)-N-acetyl-D-galactosaminitol.
The molecule <smiles>O([C@@H]1[C@H](O[C@@H](O)[C@H](O)[C@H]1O)CO[C@@H]2O[C@@H]([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 that is beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding alpha-D-glucopyranosyl and beta-D-glucopyranosyl derivatives, respectively. Its functional parent is beta-maltose. Its functional parent is beta-D-Glcp-(1->6)-beta-D-Glcp. It is also related to or classified as glucotriose.
The molecule <smiles>CC(Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(O)=O</smiles> is A guanosine derivative having a 1-carboxyethyl group attached at the N(2)-position. It is also related to or classified as guanosines.
The molecule <smiles>O([C@@H]1[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O[C@@H]([C@H]1O)CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide that is beta-D-glucopyranose in which the hydroxy groups at positions 2 and 3 have been glycosylated by beta-D-glucopyranosyl and beta-D-galactopyranosyl groups, respectively. Its functional parent is beta-D-Galp-(1->3)-beta-D-Glcp. It is also related to or classified as trisaccharide.
The molecule <smiles>Nc1ccc(O)c(c1)C(=O)NCC(O)=O</smiles> is an N-acylglycine in which the acyl group is specified as 5-amino-2-hydroxybenzoyl. It has the role of metabolite. Its functional parent is salicyluric acid. It is also related to or classified as N-acylglycine .
The molecule <smiles>C1=2C(NC(CN1)C(C(C)O)O)(C(N=C(N2)N)=O)O</smiles> is A tetrahydropterin that is 5,6,7,8-tetrahydrobiopterin carrying an additional hydroxy substituent at the 4a-position. It has the role of human metabolite. Its functional parent is 5,6,7,8-tetrahydrobiopterin.  It is also related to or classified as hemiaminal . It is also related to or classified as tetrahydropterin.
The molecule <smiles>[H][C@]12N=C(C(C)C3=N[C@@](C)(CC4=C(CCC(O)=O)[C@](C)(CC(O)=O)C(/C=C5\N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)=N4)C(C)=C3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O</smiles> is A precorrin containing seven C-methyl groups introduced into the tetrapyrrole framework. It is a conjugate acid of precorrin-7(6-). It is also related to or classified as precorrin.
The molecule <smiles>[H][C@]1(O[C@@H](C)[C@@H](O)[C@@H](NC)[C@H]1O)O[C@H]1CC[C@H](C)CCC[C@H](CC)CCCNC(=O)[C@@H]1C</smiles> is A lactam that is 4-hydroxyazacyclotetradecan-2-one substituted by an ethyl group at position 11, methyl group at positions 3 and 7 and a 3,6-dideoxy-3-(methylamino)-alpha-L-talopyranosyl moiety at position 4 via a glycosyl linkage (the 3R,4S,7R,11S stereoisomer). It is isolated from the fermentation broth of Nonomuraea turkmeniaca MA7364 and exhibits anthelminthic activity. It has the role of metabolite. It has the role of anthelminthic drug. Its functional parent is fluvirucin A1. It is also related to or classified as lactam .  It is also related to or classified as macrocycle . It is also related to or classified as aminoglycoside.
The molecule <smiles>CCN(CC)CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F</smiles> is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a 2-(diethylamino)ethyl group, 2-fluorophenyl group and chloro group at positions 1, 5 and 7, respectively. It is a partial agonist of GABAA receptors and used for the treatment of insomnia. It has a role as a sedative, an anticonvulsant, a GABAA receptor agonist and an anxiolytic drug. It is a 1,4-benzodiazepinone, an organochlorine compound, a member of monofluorobenzenes and a tertiary amino compound.
The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O</smiles> is a triterpenoid saponin that has 3,16-dihydroxyolean-12-en-28-oic acid as the aglycone. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as a plant metabolite and an anti-inflammatory agent. It is a beta-D-glucosiduronic acid, a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC(=C(C=C6)O)O)CO)O)O)O)O)O</smiles> is a quercetin O-glycoside that is quercetin attached to a alpha-L-rhamnopyranosyl(1->2)-beta-D-galactopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. It has been isolated from Vicia faba and Lotus edulis. It has a role as a plant metabolite. It is a quercetin O-glycoside, an alpha-L-rhamnoside, a beta-D-galactoside and a trihydroxyflavone.
The molecule <smiles>C(SCCNC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)(=O)C(CCC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@](C[C@@H]2O)([C@@]4([C@@](C[C@@H](CC4)O)(C[C@H]3O)[H])C)[H])[H])(CC1)[H])C)[H])C)C</smiles> is an S-acyl-4'-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine; major species at pH 7.3. It is also related to or classified as S-acyl-4'-phosphopantetheine(2-) .
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCO</smiles> is a long-chain primary fatty alcohol that is (5Z,8Z,11Z,14Z)-icosatetraene in which one of the methyl hydrogens at position 1 is replaced by a hydroxy group.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=S)[C@@H](O)[C@H]1O</smiles> is guanosine 5'-[gamma-thio]triphosphate. Its functional parent is GTP. It is also related to or classified as nucleoside triphosphate analogue.
The molecule <smiles>C(=O)([O-])C[C@@H]1[C@H](C(CC1)=O)C/C=C\CCO</smiles> is A 5-oxo monocarboxylic acid anion that is the conjugate base of 12-hydroxyjasmonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is jasmonate(1-). It is also related to or classified as 12-hydroxyjasmonates .
The molecule <smiles>C/C=C/C=C/C1=C2[C@@H]3[C@@H](O1)[C@H](CCN3C=C4C2=CC(=O)C(C4=O)(C)OC(=O)CC(C)O)O</smiles> is a organic heterotetracyclic compound isolated from the fermentation broth of Trichoderma harzianum and exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an organic heterotetracyclic compound, a beta-diketone, an organonitrogen heterocyclic compound, an enone, a cyclic ether, a carboxylic ester and a secondary alcohol. It derives from a 3-hydroxybutyric acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)O</smiles> is a 2-hydroxy fatty acid that is pentacosanoic acid substituted by a hydroxy group at position 2. It is a 2-hydroxy fatty acid and a very long-chain fatty acid anion. It derives from a pentacosanoic acid. It is a conjugate acid of a 2-hydroxypentacosanoate.
The molecule <smiles>C(CCC([O-])=O)/C=C\C/C=C\C/C=C\CCCCCCC(C)O</smiles> is an (omega-1)-hydroxy fatty acid anion that is the conjugate base of 19-HETrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy polyunsaturated fatty acid anion . It is also related to or classified as long-chain fatty acid anion .  It is also related to or classified as (omega-1)-hydroxy fatty acid anion . It is also related to or classified as icosanoid anion.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1-stearoyl-2-docosahexaenoyl-sn-glycerol; major species at pH 7.3. It is a conjugate base of a CDP-1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycerol.
The molecule <smiles>CC(=C)[C@H](CC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)O</smiles> is a tetracyclic triterpenoid that is dammer-25-ene substituted by hydroxy groups at positions 20 and 24 and an oxo group at position 3 (the 24S-stereoisomer). It has been isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a cyclic terpene ketone and a diol. It derives from a hydride of a dammarane.
The molecule <smiles>CC1=CC(=CC(=C1C)C)OC(=O)NC</smiles> is a carbamate ester that consists of 3,4,5-trimethylphenol carrying an O-(N-methylcarbamoyl) group. One of two constituents of trimethacarb. It has a role as an agrochemical and an insecticide. It derives from a 3,4,5-trimethylphenol.