mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O=C1C2=C(O)C=3C(=CC(O[C@@H]4O[C@H]([C@H](O)[C@@H](C4)O)C)=C(C3C)C(=O)OC)C=C2C(=O)[C@@]5([C@@]1(O)C(=O)C=C(OC)[C@H]5O)O</smiles> is 8-demethyl-8-L-digitoxosyltetracenomycin C. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>NC(CCO)C([O-])=O</smiles> is an alpha-amino-acid anion resulting from the removal of a proton from the carboxy group of homoserine. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=CN=C(N=C43)N)O)OP(=O)(O1)O</smiles> is a 3',5'-cyclic purine nucleotide having 2-aminopurine as the nucleobase. It is a 3',5'-cyclic purine nucleotide, a nucleoside 3',5'-cyclic phosphate and a primary amino compound. It derives from a 2-aminopurine.
The molecule <smiles>CC(C)CCCC(C)C\C=C\C(C)=C\C(=O)OCC#C</smiles> is kinoprene. It has the role of juvenile hormone mimic.  It is also related to or classified as terminal acetylenic compound . It is also related to or classified as farnesane sesquiterpenoid.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCCCCC(C)C)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 7-methyloctanoic acid. Its functional parent is 7-methyloctanoic acid. It is a conjugate acid of 7-methyloctanoyl-CoA(4-). It is also related to or classified as medium-chain fatty acyl-CoA.
The molecule <smiles>[H]C(CC(=O)c1ccccc1)=CC(=O)C([O-])=O</smiles> is A dioxo monocarboxylic acid anion that is the conjugate base of 2,6-dioxo-6-phenylhexa-3-enoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dioxo monocarboxylic acid anion.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S([O-])(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C.[Na+]</smiles> is Sodium taurolithocholate. Its functional parent is taurolithocholic acid. It is also related to or classified as bile acid.
The molecule <smiles>COC(=O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O</smiles> is A derivative of uridine, bearing an additional methoxycarbonylmethyl substituent at position 5 on the uracil ring. It is also related to or classified as methyl ester . It is also related to or classified as uridines.
The molecule <smiles>C([C@H](CS)O)(=O)[O-]</smiles> is A (2R)-2-hydroxy monocarboxylic acid anion that is the conjugate base of 3-mercaptolactic acid, obtained by the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as (2R)-2-hydroxy monocarboxylic acid anion .
The molecule <smiles>CC1(CC(CC(C1)(C)CN=C=O)N=C=O)C</smiles> is a diisocyanate in which the two isocyanate groups are linked by an isophorone substituent. It derives from an isophorone.
The molecule <smiles>CCCCCCCC/C=C\CCCCCCCC(OCC[N+](C)(C)C)=O</smiles> is an acylcholine obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of choline. Its functional parent is oleic acid. It is also related to or classified as acylcholine .
The molecule <smiles>Oc1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O</smiles> is A trihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1, 2 and 3. It has the role of plant metabolite. It is also related to or classified as trihydroxyanthraquinone.
The molecule <smiles>CC1(CC(C(=O)O1)CCCBr)C</smiles> is a butan-4-olide having a 3-bromopropyl group at the 3-position and two methyl substituents at the 5-position. It is an organobromine compound and a butan-4-olide.
The molecule <smiles>C([C@H]([C@H]([C@H]([C@H](C=O)O)O)O)O)OP(=O)(O)O</smiles> is an allose phosphate consisting of D-allose having a monophosphate group at the 6-position. It has a role as an Escherichia coli metabolite. It derives from a D-allose. It is a conjugate acid of a D-allose 6-phosphate(2-).
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of tryptophan; major species at pH 7.3. It is a tautomer of a tryptophan.
The molecule <smiles>C1=COC(=C1)CNC(=O)C2=NOC(=C2)C3=CC=C(C=C3)Cl</smiles> is 5-(4-chlorophenyl)-N-(2-furanylmethyl)-3-isoxazolecarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>C([C@H]([C@H]([C@H](C=O)O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of aldehydo-D-ribose 5-phosphate; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of an aldehydo-D-ribose 5-phosphate.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[[(3R,9R,10R)-16-(dimethylamino)-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-9-yl]methyl]-N-methylmethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](NC(=O)[C@@H]1CC(C(CSC(C)=O)N1O)c1ccc2OCOc2c1)C(=O)OCc1ccccc1</smiles> is (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolyl]-(S)-alanine benzyl ester. It is also related to or classified as peptide . It is also related to or classified as benzyl ester.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)[O-])O)[NH3+]</smiles> is a nucleotide-sugar oxoanion obtained via deprotonation of the diphosphate and carboxy OH groups and protonation of the primary amino group of UDP-2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronic acid; major species at pH 7.3. It is a nucleotide-sugar oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of an UDP-2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronic acid.
The molecule <smiles>OC=1C=CC(=CC1OC)[C@H]2OC3=CC(=CC(=C3C(C2)=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5OC[C@@]([C@@]5([H])O)(CO[C@@H]6OC[C@@]([C@@]6([H])O)(CO)O)O</smiles> is A viscumneoside that is viscumneoside III in which the primary hydroxy group of the beta-D-apiofuranosyl moiety has itself been converted to the corresponding beta-D-apiofuranoside derivative. Found in Viscum coloratum, an evergreen hemiparasitic plant whose stems and leaves are used in traditional Chinese medicine for the treatment of rheumatism. It has the role of plant metabolite. Its functional parent is viscumneoside III. Its functional parent is beta-D-apiose. Its functional parent is homoeriodictyol.  It is also related to or classified as beta-D-glucoside . It is also related to or classified as viscumneoside, flavanone glycoside.
The molecule <smiles>[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C</smiles> is A 17beta-hydroxy steroid that is testosterone that contains an additional double bond between positions 6 and 7. Its functional parent is testosterone. It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as enone .
The molecule <smiles>[Ca++].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O</smiles> is an organic calcium salt composed of calcium cations and atorvastatin anions in a 1:2 ratio. It is also related to or classified as organic calcium salt.
The molecule <smiles>CC1=C(SC2=C1C(=N[C@@H](C3=NN=C(N32)C)CC(=O)OC)C4=CC=C(C=C4)Cl)C</smiles> is a member of the class of thienotriazolodiazepines that is the methyl ester of [(6R)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid. It is a member of monochlorobenzenes, a thienotriazolodiazepine and a methyl ester. It is an enantiomer of a MS-417.
The molecule <smiles>CC(=O)NCCCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 4-acetamidobutanoic acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite. It derives from a butyrate. It is a conjugate base of a 4-acetamidobutanoic acid.
The molecule <smiles>CC(=O)CC(=O)C(=O)[O-]</smiles> is a 2-oxo monocarboxylic acid anion. It derives from a valerate. It is a conjugate base of an acetylpyruvic acid.
The molecule <smiles>O=C1O[C@@H](CC(=O)OC[C@@H](O)CC(=O)O[C@@H](CC=2C(C(O[C@@H](CC(O[C@@H](CC=3C1=C(O)C=C(OC)C3)C)=O)C)=O)=C(O)C=C(O)C2)C)C</smiles> is Calcaride C. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)C(=O)O)[O-])/C)/C)/C)/C)/C)C</smiles> is a 4-hydroxy-3-polyprenylbenzoate in which the polyprenyl chain contains 6 prenyl units; major species at pH 7.3. It is a conjugate base of a 3-hexaprenyl-4-hydroxybenzoic acid.
The molecule <smiles>Nc1nc(O)c(N)c(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)n1</smiles> is dianion of 2,5-diamino-4-hydroxy-6-(5-phosphoribosylamino)pyrimidine. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)O)N)CC=1C=CC=CC1)O</smiles> is A dipeptide obtained by formal condensation of the side-chain carboxy group of L-glutamic acid with the amino group of L-phenylalanine. It has the role of human urinary metabolite. It is a conjugate acid of gamma-Glu-Phe(1-). It is also related to or classified as dipeptide .
The molecule <smiles>CO[C@H]1CN(CCCOc2ccc(F)cc2)CC[C@H]1NC(=O)c1cc(Cl)c(N)cc1OC</smiles> is the amide resulting from formal condensation of 4-amino-5-chloro-2-methoxybenzoic acid with cis-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-amine. It has been used (as its monohydrate or as its tartrate) for the treatment of gastro-oesophageal reflux disease and for non-ulcer dyspepsia, but its propensity to cause cardiac arrhythmias resulted in its complete withdrawal from many countries, including the U.K., and restrictions on its use elsewhere. It has the role of serotonergic agonist. It has the role of anti-ulcer drug. It has the role of gastrointestinal drug.    It is also related to or classified as organofluorine compound . It is also related to or classified as benzamides, piperidines, aromatic ether, substituted aniline, monochlorobenzenes.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)O)O)O)O)O)O</smiles> is a disaccharide derivative that is (S)-naringenin substituted by a 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as an anti-inflammatory agent, an antioxidant and a metabolite. It is a disaccharide derivative, a dihydroxyflavanone, a member of 4'-hydroxyflavanones, a (2S)-flavan-4-one and a rutinoside. It derives from a (S)-naringenin.
The molecule <smiles>O(P(=O)(OCC[N+](C)(C)C)[O-])C[C@H](O)COC(CCCCCCCCCCCCCC)=O</smiles> is A 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as pentadecanoyl. It has the role of human xenobiotic metabolite. It has the role of rat metabolite. Its functional parent is pentadecanoic acid. It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine . It is also related to or classified as lysophosphatidylcholine 15:0 .
The molecule <smiles>CC(\C=C\C=C(C)\C=C\C1C(C)=CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C)=CCCC1(C)C</smiles> is epsilon-carotene. It is also related to or classified as carotenoid  epsilon-end derivative . It is also related to or classified as cyclic carotene.
The molecule <smiles>C1=CC=C2C(=C1)C=C3C=CC=CC3=N2</smiles> is a polycyclic heteroarene that is anthracene in which one of the central CH groups is replaced by a nitrogen atom. It has a role as a genotoxin. It is a mancude organic heterotricyclic parent, a polycyclic heteroarene and a member of acridines.
The molecule <smiles>C1CC[NH+](CC1)C2(CC[NH+](CC2)CCCC(=O)C3=CC=C(C=C3)F)C(=O)N</smiles> is an ammonium ion resulting from the protonation of both of the tertiary amino groups of pipamperone. It is a conjugate acid of a pipamperone.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(=O)N[C@@H](CC(=O)O)C(=O)O</smiles> is an N-acyl-L-aspartic acid in which the acyl group is specified as indole-3-acetyl. It has a role as a plant metabolite. It is an indole-L-aspartic acid conjugate, an indoleacetic acid amide conjugate and a N-acyl-L-aspartic acid. It derives from an indole-3-acetic acid. It is a conjugate acid of a N-(indole-3-acetyl)-L-aspartate(2-).
The molecule <smiles>COC(=O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O</smiles> is A thiouridine that is 2-thiouridine bearing an additional methoxycarbonylmethyl substituent at position 5 on the thiouracil ring. It is also related to or classified as methyl ester . It is also related to or classified as thiouridine.
The molecule <smiles>CC1=CC(=O)NC(=O)N1</smiles> is a pyrimidone that is uracil with a methyl group at position 6. It has a role as a metabolite. It derives from a uracil.
The molecule <smiles>[NH3+]CCCC[C@@H]([NH3+])C(O)=O</smiles> is the D-enantiomer of lysinium(2+). It has the role of fungal metabolite. It has the role of bacterial metabolite. It is a conjugate acid of D-lysinium(1+). It is also related to or classified as lysinium(2+) .
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O</smiles> is the organophosphate oxoanion that is the tetra-anion arising from deprotonation of all four free triphosphate OH groups of farnesyl triphosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@H]([C@@H](CC(=O)C(=O)O)O)O</smiles> is a ketoaldonic acid comprising D-fuconic acid lacking the 3-hydroxy substituent and having a keto group at the 2-position. It is a ketoaldonic acid and a hexonic acid. It derives from a D-fuconic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-D-fuconate.
The molecule <smiles>C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)[O-])[NH3+])CC=1C=CC=CC1)[O-]</smiles> is A peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of gamma-Glu-Phe. Major species at pH 7.3. It has the role of human urinary metabolite. It is also related to or classified as peptide anion.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=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-])OP(=O)([O-])[O-])O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-bisphosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate.
The molecule <smiles>Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)n1</smiles> is A 2'-deoxyribonucleoside 5'-triphosphate(4-) arising from deprotonation of the triphosphate OH groups of 2'-deoxycytidine 5'-triphosphate (dCTP); major species at pH 7.3. It is also related to or classified as 2'-deoxyribonucleoside 5'-triphosphate(4-) .
The molecule <smiles>[NH3+]CCCC[C@H]([NH3+])C(O)=O</smiles> is the L-enantiomer of lysinium(2+). It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of L-lysinium(1+). It is also related to or classified as lysinium(2+) .
The molecule <smiles>CCCCCC/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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,13Z)-3-hydroxyicosenoic acid. It is a (R)-3-hydroxyacyl-CoA, a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (3R,13Z)-3-hydroxyicosenoyl-CoA(4-).
The molecule <smiles>CONCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O</smiles> is A thiouridine that is 2-thiouridine bearing an additional methoxyaminomethyl substituent at position 5 on the thiouracil ring. It is also related to or classified as thiouridine.
The molecule <smiles>C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)O)N)CCSC)O</smiles> is A dipeptide composed of L-glutamic acid and L-methionine joined by a peptide linkage. It has the role of human metabolite. Its functional parent is L-glutamic acid. Its functional parent is L-methionine. It is a conjugate acid of gamma-Glu-Met(1-). It is also related to or classified as dipeptide .
The molecule <smiles>CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O</smiles> is an L-tyrosine derivative that is the ethyl ester of N-acetyltyrosine.  It is also related to or classified as ethyl ester .  It is also related to or classified as phenols . It is also related to or classified as acetamides, L-tyrosine derivative.
The molecule <smiles>C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)F</smiles> is a pyrimidine ribonucleoside 5'-monophosphate having 5-fluorouracil as the pyrimidine component. It has a role as a drug metabolite. It is a pyrimidine ribonucleoside 5'-monophosphate and an organofluorine compound. It derives from a uridine 5'-monophosphate.
The molecule <smiles>CC(=C)[C@H](CC([C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O)O)O</smiles> is a tetracyclic triterpenoid that is dammarane with an exocyclic double bond at C-25 and substituent hydroxy groups at positions 3, 6, 12, 20, 22 and 24 (the 3beta,6alpha,12beta,24S stereoisomer). It is isolated from the leaves of Panax ginseng and exhibits cytotoxicity in the human hepatoma cell line, HepG2. It has a role as a metabolite and an antineoplastic agent. It is a tetracyclic triterpenoid, a hexol and a tertiary alcohol. It derives from a hydride of a dammarane.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C(=O)C=3C(OC2C4=CC=C(O)C=C4)=CC(OC5OC(C(O)C(O)C5O)CO)=CC3O)COC(=O)C</smiles> is (3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}oxan-2-yl)methyl acetate. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])SSC[C@@H](C(=O)[O-])[NH3+]</smiles> is a cystine zwitterion. It is an enantiomer of a D-cystine zwitterion. It is a tautomer of a L-cystine.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)OC</smiles> is 1-[[(3S,9R,10S)-16-(dimethylamino)-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-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCC</smiles> is a phosphatidylethanolamine 32:0 zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine. It is a tautomer of a 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>CC(CC(=O)[O-])N</smiles> is A branched-chain amino-acid anion that is the conjugate base of 3-aminobutyric acid, obtained by deprotonation of the carboxy group. It is also related to or classified as branched-chain amino-acid anion.
The molecule <smiles>OC(=O)C(CCCC(C)C)C</smiles> is A methyl-branched chain fatty acid that is heptanoic acid substituted by a methyl group at positions 2 and 6. It has the role of bacterial xenobiotic metabolite. It is a conjugate acid of 2,6-dimethylheptanoate. It is also related to or classified as medium-chain fatty acid . It is also related to or classified as methyl-branched fatty acid.
The molecule <smiles>S(=O)(=O)(O[C@H]1C(O)(O)[C@]23NC(N)=N[C@H]2[C@H](COC(=O)C)N=C(N3C1)N)O</smiles> is [(3aS,4R,9R,10aS)-2,6-diamino-10,10-dihydroxy-9-sulooxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl acetate. It has the role of marine metabolite. It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S([C@]1(NC(=O)[C@H](C)NC1=O)CC=2C3=C(C=CC=C3)NC2)C</smiles> is Pseudellone D. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC1=C(C(=CC2=C(C(=C(N2)O)C)CCC(=O)O)NC1=CC3=NC(=O)C(=C3C)C=C)CCC(=O)O</smiles> is a tripyrrole that is an oxidized metabolite of bilirubin, in which methyl groups are present at positions 3, 7 and 13 with a vinyl group at position 2. It derives from a hydride of a tripyrrin.
The molecule <smiles>O1[C@@H](OCC2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)C(O)[C@@H](O)[C@@H]2O)[C@@H](O)C(OC(=O)C)[C@@H](OC(=O)C)C1C</smiles> is Quercetin 3-(3'',4''-diacetylrhamnosyl)-(1->6)-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O1C(CCC=2C(C=3C=4CCC(OC4C(O)=C(OC)C3)C=5C=C(OC)C(OC)=C(O)C5)=CC(OC)=C(O)C12)C6=CC(OC)=C(OC)C(OC)=C6</smiles> is 2-(3-Hydroxy-4,5-dimethoxyphenyl)-5-[8-hydroxy-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-ol. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[NH2+](CC([O-])=O)CCNCC([O-])=O</smiles> is A dicarboxylic acid anion that is the conjugate base of ethylenediaminediacetic acid. It is also related to or classified as dicarboxylic acid anion.
The molecule <smiles>C(CN=C(N)N)[C@@H]([C@@H](C(=O)O)N)O</smiles> is a hydroxy-L-arginine in which the hydroxy group is located at position 3 (the 3S-diastereomer). It is a hydroxy-L-arginine, a secondary alcohol and a member of guanidines. It is a conjugate base of a (3S)-3-hydroxy-L-arginine(1+).
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1C2=C(CC3=C1NC(=O)NC3=O)C=CC(=C2)O)O)O)O</smiles> is the 1,5-dihydro derivative of coenzyme F420-6. Species of coenzyme F420(red.) specific to Mycobacterium tuberculosis. It is a member of pyrimidoquinolines, a ribitol phosphate and an oligopeptide. It derives from a coenzyme F420-6.
The molecule <smiles>C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)[O-])[NH3+])CCSC)[O-]</smiles> is A peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of gamma-Glu-Met. Major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as peptide anion.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCC(=O)O</smiles> is an icosenoic acid having a cis- double bond at position 11. It has a role as a plant metabolite and a human metabolite. It is a conjugate acid of a gondoate.