mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[C@@H]1(C2=CC=CC=C2)[C@@H](N)C1.Cl</smiles> is A hydrochloride obtained by combining (1S,2R)-tranylcypromine with one equivalent of hydrochloric acid. It is also related to or classified as hydrochloride.
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](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]5O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)O[C@@H]4CO)[C@@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino heptasaccharide comprising a linear hexasaccharide chain of alpha-N-acetylneuraminyl, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked sequentially (2->3), (1->4), (1->3), (1->4), (1->6), to the N-acetyl-alpha-D-galactosamine residue at the reducing end of which is also linked (1->3) a further beta-D-galactose residue. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino heptasaccharide.
The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O</smiles> is conjugate base of 7,8-didemethyl-8-hydroxy-5-deazariboflavin arising from deprotonation at the 3-position of the pyrimidoquinoline ring system; major species at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](N)[C@H]1O</smiles> is A dTDP-sugar having 3-amino-3,6-dideoxy-alpha-D-galactopyranose (3-amino-3-deoxy-alpha-D-fucopyranose) as the sugar component. Its functional parent is 3-amino-3,6-dideoxy-alpha-D-galactopyranose. It is a conjugate acid of dTDP-3-amino-3,6-dideoxy-alpha-D-galactopyranose(1-). It is also related to or classified as dTDP-sugar .
The molecule <smiles>CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\\C)/CCC[C@H](C)CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/OS(=O)(=O)[O-]</smiles> is anionic form of a sulfated menaquinone-type compound arising from deprotonation of the sulfate OH; a metabolite from Mycobacterium tuberculosis lipid extracts.
The molecule <smiles>C1(O)=C(C)N=CC(CO)=C1CN.Cl</smiles> is A hydrochloride obtained by combining pyridoxamine with one molar equivalent of hydrochloric acid. Used for treatment of diabetic nephropathy. It has the role of iron chelator. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of nephroprotective agent. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as vitamin B6, hydrochloride.
The molecule <smiles>C1(COP(OP([O-])([O-])=O)([O-])=O)=C(CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C</smiles> is major microspecies at pH 7.3. It is also related to or classified as octahydronaphthalenes, sesquiterpenoid, organophosphate oxoanion.
The molecule <smiles>NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is NADP(+). It has the role of cofactor. It has the role of fundamental metabolite. It is a conjugate acid of NADP zwitterion. It is a conjugate acid of NADP(3-). It is also related to or classified as NAD(P)(+), NADP.
The molecule <smiles>CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O</smiles> is A mycinamicin composed of a 16-membered ring macrolactone core, an N,N-dimethylated deoxysugar desosamine and a 6-deoxysugar 6-deoxyallose. It is also related to or classified as mycinamicin.
The molecule <smiles>CC1=CC=C(Cl)C=C1C(O)=O</smiles> is A member of the class of chlorobenzoic acids that is benzoic acid in which the ring hydrogens at positions 2 and 5 are replaced by methyl and chloro groups, respectively. It is also related to or classified as chlorobenzoic acid, toluenes, monochlorobenzenes.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](CO)O)OC(=O)CCCCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) that is the conjugate base of dimyristoyl phosphatidylglycerol; major species at pH 7.3. It is a conjugate base of a ditetradecanoyl phosphatidylglycerol.
The molecule <smiles>OC[C@H]1O[C@@H](O)[C@@H](F)[C@@H](O)[C@@H]1O</smiles> is 2-deoxy-2-fluoro-beta-D-mannose. Its functional parent is beta-D-mannose. It is also related to or classified as 2-deoxy-2-fluoro-D-mannopyranose .
The molecule <smiles>Cc1ncc(CO)c(C[NH3+])c1O</smiles> is an ammonium ion that is the conjugate acid of pyridoxamine arising from selective protonation of the primary amino group; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of pyridoxamine. It is also related to or classified as organic cation, vitamin B6, ammonium ion derivative.
The molecule <smiles>O[As]([O-])(=O)c1ccccc1</smiles> is the organoarsonic acid anion formed by loss of a single proton from the arsonic acid grouping in phenylarsonic acid. It is also related to or classified as organoarsonic acid anion.
The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2([C@@H](O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)OS([O-])(=O)=O)O)C([O-])=O)[C@@H]1O)C)[H])[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of estriol 17-O-(3-sulfo-beta-D-glucuronide) arising from deprotonation of the carboxylic and sulfate groups; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC</smiles> is A mycinamicin composed of a 16-membered ring macrolactone core, an N,N-dimethylated deoxysugar desosamine and a 2,3-di-O-methylated 6-deoxysugar mycinose. It is also related to or classified as mycinamicin.
The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C([O-])=O)O)OS([O-])(=O)=O)O)C2=CC3=C([C@@]4([C@]([C@]5([C@@]([C@@H](O)[C@@H](C5)O)(CC4)C)[H])(CC3)[H])[H])C=C2</smiles> is A steroid glucuronide anion that is the conjugate base of estriol 3-O-(3-sulfo-beta-D-glucuronide) arising from deprotonation of the carboxylic and sulfate groups; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>C(CCCCCCCCCCO)CCCCCCCCCC(=O)O</smiles> is an omega-hydroxy-long-chain fatty acid that is henicosanoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is a straight-chain saturated fatty acid and an omega-hydroxy-long-chain fatty acid. It derives from a henicosanoic acid. It is a conjugate acid of a 21-hydroxyhenicosanoate.
The molecule <smiles>NC1=C(C=C(Cl)C=C1)C(O)=O</smiles> is A member of the class of chlorobenzoic acids that is benzoic acid in which the ring hydrogens at positions 2 and 5 are replaced by amino and chloro groups, respectively. It is also related to or classified as aminobenzoic acid, chlorobenzoic acid, monochlorobenzenes.
The molecule <smiles>CCN(CC)C(C)CN1C2=CC=CC=C2SC3=CC=CC=C31</smiles> is a member of the class of phenothiazines that is phenothiazine in which the hydrogen attached to the nitrogen is substituted by a 2-(diethylamino)propyl group. An antimuscarinic, it is used as the hydrochloride for the symptomatic treatment of Parkinson's disease. It has a role as a muscarinic antagonist, an antiparkinson drug, a histamine antagonist, an adrenergic antagonist and an antidyskinesia agent. It is a member of phenothiazines and a tertiary amino compound.
The molecule <smiles>C(=O)(C1=CC=C(C=C1)O)OCC</smiles> is an ethyl ester resulting from the formal condensation of the carboxy group of 4-hydroxybenzoic acid with ethanol,. It has the role of antifungal agent. It has the role of antimicrobial food preservative. It has the role of plant metabolite. It has the role of phytoestrogen. It is also related to or classified as ethyl ester . It is also related to or classified as paraben .
The molecule <smiles>C1=C(OS(O)(=O)=O)C=CC2=C1CC[C@]3([C@@]4(CC[C@]([C@]4(CC[C@@]32[H])C)(C#C)O)[H])[H]</smiles> is A steroid sulfate that is 17alpha-ethynylestradiol in which the phenolic hydrogen at position 3 has been replaced by a sulfo group. It has the role of antineoplastic agent. It has the role of estrogen. Its functional parent is 17alpha-ethynylestradiol. It is a conjugate acid of 17alpha-ethynylestradiol 3-sulfate(1-).  It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as steroid sulfate.
The molecule <smiles>C[C@@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]1NC(C)=O</smiles> is an amino sugar that consists of beta-L-altropyranose having the hydroxy groups at positions 2 and 4 replaced by acetamido groups. It is also related to or classified as amino sugar, trideoxyhexose derivative.
The molecule <smiles>C1(COP([O-])([O-])=O)=C(CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C</smiles> is major microspecies at pH 7.3. It is also related to or classified as octahydronaphthalenes, sesquiterpenoid, organophosphate oxoanion.
The molecule <smiles>CC1=CC(=CC=C1)C(=O)NCC(=O)O</smiles> is an N-acylglycine that is the 3-methyl derivative of hippuric acid. It has a role as a metabolite. It derives from a N-benzoylglycine.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C=3OC(=C(OC4OC(C(O)C(O)C4O)C)C(=O)C3C(O)=C2)C5=CC=C(OC)C=C5)CC=C(C)C)CO</smiles> is Icarin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C(SO)C=C</smiles> is an S-alkylsulfenic acid in which the alkyl group is specified as allyl. It has the role of radical scavenger. It has the role of plant metabolite. It is also related to or classified as S-alkylsulfenic acid .
The molecule <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@@H]1NC(C)=O)C([O-])=O)[C@@H](NC(C)=O)[C@H](C)O</smiles> is A monocarboxylic acid anion arising from deprotonation of the carboxy group of pseudaminic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>C1(=C(C=C([N+](=O)[O-])C=C1)[N+](=O)[O-])SC[C@H](NC(CC[C@H](N)C(=O)O)=O)C(=O)NCC(=O)O</smiles> is A glutathione conjugate in which the thiol hydrogen of glutathione has been replaced by a 2,4-dinitrophenyl group. Its functional parent is glutathione. It is a conjugate acid of S-(2,4-dinitrophenyl)glutathione(1-). It is also related to or classified as glutathione conjugate.
The molecule <smiles>CCOP(=S)(CC)Sc1ccccc1</smiles> is fonofos. It has the role of agrochemical. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is also related to or classified as organothiophosphate insecticide, organic thiophosphate.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C4C(OC2C5=CC(O)=C(O)C(O)=C5)=CC(=[OH+])C=C4OC(=C3)C)CO</smiles> is Pyranodelphinin B. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1=CC(=C(C(=C1)S(=O)(=O)O)O)O</smiles> is a dihydroxybenzenesulfonic acid in which the hydroxy groups are located at positions 2 and 3. It is a conjugate acid of a 2,3-dihydroxybenzenesulfonate.
The molecule <smiles>[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C([S-])[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)O2</smiles> is molybdopterin cytosine dinucleotide protonated to pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[C@@]1([C@@H](C)CC[C@]2([C@@]1([H])CCC=C2C)C)(CCC(C=C)(O)C)C</smiles> is A member of the class of octahydronaphthalenes that is 1,2,3,4,4a,7,8,8a-octahydronaphthalene which is substituted at position 1 by a 3-hydroxy-3-methylpent-1-en-5-yl group and a methyl group, and by further methyl groups at positions 2, 4, and 5 (the 1R,2S,4aS,8aS stereoisomer; the stereochemistry at the tertiary alcohol was not determined). It is also related to or classified as tertiary allylic alcohol .  It is also related to or classified as diterpenoid . It is also related to or classified as octahydronaphthalenes.
The molecule <smiles>CCCCC\C=C/C[C@H](O)\C=C\C=C\C=C\[C@@H](O)CCCC(O)=O</smiles> is A leukotriene that is the 6-trans,12S-isomer of leukotriene B4. Its functional parent is icosa-6,8,10,14-tetraenoic acid. It is a conjugate acid of Delta(6)-trans-12-epi-leukotriene B4(1-).  It is also related to or classified as long-chain fatty acid . It is also related to or classified as leukotriene . It is also related to or classified as hydroxy polyunsaturated fatty acid, dihydroxy monocarboxylic acid.
The molecule <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@@H]1NC(C)=O)C(O)=O)[C@@H](NC(C)=O)[C@H](C)O</smiles> is A nine-membered ketoaldonic acid derivative that is 5,7-diacetamido-3,5,7,9-tetradeoxynon-2-ulopyranosonic acid having L-glycero-alpha-L-manno-configuration. It is a conjugate acid of pseudaminate. It is also related to or classified as ketoaldonic acid derivative.
The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=O)C4)C)C</smiles> is a C21-steroid that is pregnane which contains a double bond between positions 5 and 6 and is substituted by oxo groups at positions 3 and 20. It is a 20-oxo steroid, a C21-steroid and a 3-oxo-Delta(5)-steroid. It derives from a hydride of a pregnane.
The molecule <smiles>CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc12</smiles> is A secondary amino compound that is (S)-colchicine in which the N-acetyl group is replaced by an N-methyl group. Isolable from the autumn crocus, Colchicum autumnale, it is less toxic than colchicine and is used as an antineoplastic. It has the role of antineoplastic agent. It has the role of microtubule-destabilising agent. It is also related to or classified as alkaloid . It is also related to or classified as secondary amino compound.
The molecule <smiles>[C@]1(CC/C(/C)=C/COP(OP(=O)([O-])[O-])(=O)[O-])([C@@H](C)CC[C@]2([C@@]1([H])CCC=C2C)C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of diphosphate OH groups of (+)-kolavenyl diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1(O)=C(C)N=CC(CO)=C1CN.Cl.Cl</smiles> is A hydrochloride obtained by combining pyridoxamine with two molar equivalents of hydrochloric acid. Used for treatment of diabetic nephropathy. It has the role of iron chelator. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of nephroprotective agent. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as vitamin B6, hydrochloride.
The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1N</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-4-amino-4,6-dideoxy-N-acetyl-alpha-D-glucosamine. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C(C(/C=C/C=C/C=C/[C@H](CCCC(O)=O)O)=O)/C=C\CCCCC</smiles> is A leukotriene consisting of 6-trans-leukotriene B4 having a 12-keto group in place of the 12-hydroxy group. Its functional parent is icosa-6,8,10,14-tetraenoic acid. It is a conjugate acid of 12-oxo-6-trans-leukotriene B4(1-).  It is also related to or classified as long-chain fatty acid . It is also related to or classified as leukotriene . It is also related to or classified as hydroxy polyunsaturated fatty acid, oxo fatty acid.
The molecule <smiles>[Na+].[O-]C(=O)CF</smiles> is sodium fluoroacetate. It has the role of rodenticide. It is also related to or classified as organic sodium salt.
The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2([C@@H](O)[C@@H]1O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)OS([O-])(=O)=O)O)C([O-])=O)C)[H])[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of estriol 16-O-(3-sulfo-beta-D-glucuronide) arising from deprotonation of the carboxylic and sulfate groups; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>C(CP(=O)(O)O)O</smiles> is a phosphonic acid consisting of ethanol with the phospho group at the 2-position. It derives from a phosphonic acid. It is a conjugate acid of a 2-hydroxyethylphosphonic acid(1-).
The molecule <smiles>OC12C3C4N(CC5(C(C4(C6C1C(O)C(C6)C(OC)C2O)C(O)CC5)C3OC)COC)CC</smiles> is Fuziline. Its functional parent is aconitane. It is also related to or classified as diterpene alkaloid.
The molecule <smiles>[C@@]1(CC/C(/C)=C/COP(OP(=O)([O-])[O-])(=O)[O-])([C@H](C)CC[C@@]2([C@]1([H])CCC=C2C)C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of diphosphate OH groups of (-)-kolavenyl diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C(CC(=O)[O-])[C@@H](C(=O)[O-])NC(=O)C[NH3+]</smiles> is a peptide anion that is the conjugate base of Gly-Glu, obtained by deprotonation of the terminal and side-chain carboxy groups and protonation of the terminal amino group. It is a conjugate base of a Gly-Glu.
The molecule <smiles>OC1=CC2=C([C@@]3([C@]([C@]4([C@@]([C@@H](O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C([O-])=O)O)OS([O-])(=O)=O)O)CC4)(CC3)C)[H])(CC2)[H])[H])C=C1</smiles> is A steroid glucuronide anion that is the conjugate base of 17beta-estradiol 17-O-(3-sulfo-beta-D-glucuronide) arising from deprotonation of the carboxylic and sulfate groups; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>C([C@H](/C=C/C=C/C=C/[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC</smiles> is A leukotriene anion that is the conjugate base of 6-trans-leukotriene B4 arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid anion, leukotriene anion.
The molecule <smiles>[H]C(=O)[C@H](OS([O-])(=O)=O)[C@@H](O)CC(=O)C([O-])=O</smiles> is an organosulfate oxoanion that is 5-dehydro-4-deoxy-2-O-sulfo-D-glucuronic acid in which a proton has been removed from both the carboxy and the sulfate group. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organosulfate oxoanion . It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>C1C=CC2C=CC12</smiles> is bicyclo[3.2.0]hepta-2,6-diene. It is also related to or classified as ortho-fused bicyclic hydrocarbon, polycyclic olefin.
The molecule <smiles>COC1=CC2=C(C=C1)N(C=C2CC(=O)NO)C(=O)C3=CC=C(C=C3)Cl</smiles> is a hydroxamic acid obtained by formal condensation of the carboxy group of indometacin with the amino group of hydroxylamine. It has a role as a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a non-narcotic analgesic. It is an organochlorine compound, a N-acylindole, an aromatic ether and a hydroxamic acid. It derives from an indometacin.
The molecule <smiles>[H]P([H])[H]</smiles> is the simplest phosphine, consisting of a single phosphorus atom with three hydrogens attached. It has the role of fumigant insecticide. It has the role of carcinogenic agent. It is a conjugate acid of phosphanide. It is also related to or classified as phosphanes . It is also related to or classified as phosphine . It is also related to or classified as mononuclear parent hydride.
The molecule <smiles>C[C@](N)(CC1=CN=CN1)C(O)=O</smiles> is an alpha-methylhistidine that has L-configuration. Its functional parent is L-histidine. It is also related to or classified as alpha-methylhistidine .
The molecule <smiles>[H]C(=O)[C@H](OS(O)(=O)=O)[C@@H](O)CC(=O)C(O)=O</smiles> is A carbohydrate sulfate that is the 2-O-sulphate derivative of 5-dehydro-4-deoxy-D-glucuronic acid. Its functional parent is 5-dehydro-4-deoxy-D-glucuronic acid. It is a conjugate acid of 5-dehydro-4-deoxy-2-O-sulfo-D-glucuronic acid(2-). It is also related to or classified as aldehyde . It is also related to or classified as monocarboxylic acid, carbohydrate sulfate.
The molecule <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=CC(OC)=C(O)C=C4)C=C(OC)C2)C</smiles> is Luteolin 7,3'-dimethyl ether 5-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)N)O</smiles> is a glycosylsphingoid consisting of sphingosine having an alpha-D-galactosyl residue attached at the 1-position. It derives from a sphing-4-enine and a sphingosine.
The molecule <smiles>OC(=O)C1=CC=CC(I)=C1</smiles> is an iodobenzoic acid with a single iodo substituent placed at the 3-position. It is also related to or classified as iodobenzoic acid.
The molecule <smiles>[C@]123[C@]([H])([C@@]4(C)[C@@](C5=C(C=C4)OC=C5)(CC1)[H])CC[C@H](C2)[C@@](C3)(O)CO</smiles> is A diterpenoid with formula C20H26O3, isolated from the beans of Coffea arabica. It exhibits antioxidant, anti-inflammatory, anti-angiogenesis and anti-proliferative properties. It has the role of antioxidant. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of plant metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as diterpenoid .  It is also related to or classified as tertiary alcohol . It is also related to or classified as furans, organic heteropentacyclic compound.
The molecule <smiles>OCCCCCCCCCCCCO</smiles> is A medium-chain primary fatty alcohol that is dodecane carrying hydroxy groups at positions 1 and 12. It has the role of Escherichia coli metabolite. It is also related to or classified as medium-chain primary fatty alcohol . It is also related to or classified as dodecanediol .
The molecule <smiles>C1(O)=C(C)[NH+]=CC(CO)=C1C[NH3+]</smiles> is A pyridinium ion obtained by protonation of both nitrogens of pyridoxamine. It is a conjugate acid of pyridoxaminium(1+). It is also related to or classified as vitamin B6, pyridinium ion.
The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)OS([O-])(=O)=O)O)C=C4)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of estrone 3-O-(3-sulfo-beta-D-glucuronide) arising from deprotonation of the carboxylic and sulfate groups; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is NADP zwitterion. It has the role of fundamental metabolite. It is also related to or classified as NADP.
The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1[NH3+]</smiles> is A nucleotide-sugar oxoanion that is the conjugate base of UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucose, arising from deprotonation of the diphosphate group and protonation of the amino group; major species at pH 7.3. It is a conjugate acid of UDP-2-acetamido-4-azaniumyl-2,4,6-trideoxy-alpha-D-glucose(2-). It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>NC(CC(N)=O)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of asparagine, arising from deprotonation of the carboxy group. It is also related to or classified as alpha-amino-acid anion.