anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC/C=C\\C/C=C\\C/C=C\\C=C\\C(C/C=C\\CCCC(=O)[O-])OO is an icosanoid anion that is the conjugate base of (5Z,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3 It is a long-chain fatty acid anion and a hydroperoxyicosapentaenoate. It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a (5Z,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoic acid.
The molecule C\C(\C=N\NC(N)=N)=N/NC(N)=N C\C(\C=N\NC(N)=N)=N/NC(N)=N is A hydrazone obtained by formal condensation of the two carbonyl groups of methylglyoxal with the primary amino groups of two molecules of aminoguanidine. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of EC 4.1.1.50 (adenosylmethionine decarboxylase) inhibitor . Its functional parent is methylglyoxal . Its functional parent is aminoguanidine .  It is also related to or classified as hydrazone  . It is also related to or classified as guanidines .
The molecule [C@]([C@@](/C=C/CCCCCCCCCCC)(O)[H])(NC(=O)CCCCCCCCCCCCCCCC)([H])CO [C@]([C@@](/C=C/CCCCCCCCCCC)(O)[H])(NC(=O)CCCCCCCCCCCCCCCC)([H])CO is Cer(d16:1/17:0). Its functional parent is heptadecanoic acid . It is also related to or classified as Cer(d33:1)  .
The molecule CN1CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12 CN1CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12 is A purine ribonucleoside 5'-diphosphate having 7-methyl-7,8-dihydroguanine as the nucleobase. It is a conjugate acid of 7-methyl-7,8-dihydroguanosine-5'-diphosphate(3-) . It is also related to or classified as purine ribonucleoside 5'-diphosphate .
The molecule COc1c(oc2cc([O-])cc(O)c2c1=O)-c1ccc(O)c(O)c1 COc1c(oc2cc([O-])cc(O)c2c1=O)-c1ccc(O)c(O)c1 is the conjugate base of 3',4',5,7-tetrahydroxy-3-methoxyflavone arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .
The molecule CC1=C2C=CC=C(C2=C(C3=C1C[C@H]4[C@@H](C(=O)C(=C([C@]4(C3=O)O)[O-])C(=O)N)[NH3+])O)O is a zwtterion obtained by transfer of a proton from the 2-hydroxy to the primary amino group of 4-amino-4-de(dimethylamino)anhydrotetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a 4-amino-4-de(dimethylamino)anhydrotetracycline.
The molecule C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)[C@H](O)C)CCSC C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)[C@H](O)C)CCSC is Asn-Met-Thr-Thr. Its functional parent is L-methionine . Its functional parent is L-threonine . Its functional parent is L-asparagine . It is also related to or classified as tetrapeptide  .
The molecule O(C1C(O)C(O)C(OC1OC2=C(OC=3C(=C2)C(O)=CC(=O)C3)C4=CC(O)=C(O)C=C4)COC(=[OH+])/C=C/C5=CC(O)=C(O)C=C5)C6OC(C(O)C(O)C6O)CO O(C1C(O)C(O)C(OC1OC2=C(OC=3C(=C2)C(O)=CC(=O)C3)C4=CC(O)=C(O)C=C4)COC(=[OH+])/C=C/C5=CC(O)=C(O)C=C5)C6OC(C(O)C(O)C6O)CO is [3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene][(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl]oxidanium. It is also related to or classified as glycoside  . It is also related to or classified as flavonoid  .
The molecule C(CCCCCCCC[C@@H](CCCCCCCC)O)(O)=O C(CCCCCCCC[C@@H](CCCCCCCC)O)(O)=O is A hydroxy fatty acid that is octadecanoic acid (stearic acid) in which the pro-R hydrogen has been replaced by a hydroxy group. It is a conjugate acid of (R)-10-hydroxyoctadecanoate . It is also related to or classified as hydroxyoctadecanoic acid .
The molecule C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+][C@H](C([O-])=O)CC(C)C C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+][C@H](C([O-])=O)CC(C)C is major species at pH 7.3. It is also related to or classified as amino-acid betaine .
The molecule C[C@H]1C[C@@]12C(=O)OC[C@H](C(=O)N[C@H](C(=O)N([C@H]3[C@@H](SC[C@@H](C(=O)N2C)N(C(=O)[C@@H](NC(=O)[C@@H](COC(=O)[C@@]4(C[C@@H]4C)N(C3=O)C)NC(=O)C5=NC6=CC=CC=C6C=C5O)C)C)SC(C)C)C)C)NC(=O)C7=NC8=CC=CC=C8C=C7O is a cyclodepsipeptide antibiotic that is isolated from Streptomyces sp. SNA15896 and also exhibits antitumour activity. It has a role as a bacterial metabolite. It is a peptide antibiotic, a hydroxyquinoline, a heterodetic cyclic peptide, a dithioacetal and a cyclodepsipeptide.
The molecule C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)N[C@@H](CCC(=O)N)C(N1[C@H](C(=O)O)CCC1)=O)CCSC C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)N[C@@H](CCC(=O)N)C(N1[C@H](C(=O)O)CCC1)=O)CCSC is Asn-Met-Gln-Pro. Its functional parent is L-methionine . Its functional parent is L-asparagine . Its functional parent is L-proline . Its functional parent is L-glutamine . It is also related to or classified as tetrapeptide  .
The molecule C(CN1C(NC(C1CCCCCCC(O)=O)=O)=O)C(C2CCCCC2)O C(CN1C(NC(C1CCCCCCC(O)=O)=O)=O)C(C2CCCCC2)O is A imidazolidine-2,4-dione that is 7-(2,5-dioxoimidazolidin-4-yl)heptanoic acid in which the imidazoline ring as substituted at position 3 by a 3-(3-cyclohexyl-3-hydroxypropyl) group.   It is also related to or classified as secondary alcohol  . It is also related to or classified as imidazolidine-2,4-dione , monocarboxylic acid .
The molecule C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C([NH3+])COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C([NH3+])COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O is conjugate acid of 7''-O-phosphohygromycin B arising from protonation of the three amino groups and deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate acid of 7''-O-phosphohygromycin B . It is also related to or classified as ammonium ion derivative .
The molecule C[C@@H]([C@H](C)O)[C@@H](C(=O)[O-])[NH3+] is an amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of (4S)-4-hydroxy-L-isoleucine; major species at pH 7.3. It has a role as a plant metabolite. It is a tautomer of a (4S)-4-hydroxy-L-isoleucine.
The molecule [NH3+][C@@H](CCCNC(=[NH2+])NC(CC([O-])=O)C([O-])=O)C([O-])=O [NH3+][C@@H](CCCNC(=[NH2+])NC(CC([O-])=O)C([O-])=O)C([O-])=O is conjugate base of (N(omega)-L-arginino)succinic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as tricarboxylic acid anion .
The molecule C(=O)([C@@H](N)CCCNC(=N)N)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)[C@H](O)C)[C@H](O)C C(=O)([C@@H](N)CCCNC(=N)N)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)[C@H](O)C)[C@H](O)C is Arg-Thr-Thr-Asp. Its functional parent is L-arginine . Its functional parent is L-threonine . Its functional parent is L-aspartic acid . It is also related to or classified as tetrapeptide  .
The molecule C1=C(CC[NH+](C)C)C=C(C(=C1OC)OC)OC C1=C(CC[NH+](C)C)C=C(C(=C1OC)OC)OC is major microspecies at pH 7.3. It is also related to or classified as ammonium ion derivative .
The molecule CCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)[O-] is a long-chain fatty acid anion that is the conjugate base of 13-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a conjugate base of a 13-PAHSA.
The molecule [H][C@]12C[C@]3([H])[C@@]([H])(C1)[C@]3(C)[C@]2(C)CCC=C(C)C [H][C@]12C[C@]3([H])[C@@]([H])(C1)[C@]3(C)[C@]2(C)CCC=C(C)C is A sesquiterpene consisting of a tricyclo[2.2.1.0(2,6)]heptane skeleton substituted by methyl groups at positions 1 and 7 and by a 4-methylpent-3-en-1-yl group at position 7 (the 1S,2R,4S,6R,7R diastereoisomer). It is also related to or classified as sesquiterpene  . It is also related to or classified as bridged compound .
The molecule CCN1C2=NC=C(C(=C2C=N1)NN=C(C)C)C(=O)OCC CCN1C2=NC=C(C(=C2C=N1)NN=C(C)C)C(=O)OCC is A pyrazolopyridine that is 1H-pyrazolo[3,4-b]pyridine which is substituted at positions 1, 4, and 5 by ethyl, 2-isopropylidenehydrazino, and ethoxycarbonyl groups, respectively. A phosphodiesterase IV inhibitor with antidepressant and anxiolytic properties. It has the role of antidepressant . It has the role of anxiolytic drug . It has the role of antipsychotic agent . It has the role of GABA agent . It has the role of neuroprotective agent . It has the role of phosphodiesterase IV inhibitor . It has the role of alpha-secretase activator . It is also related to or classified as ethyl ester  . It is also related to or classified as hydrazone  . It is also related to or classified as pyrazolopyridine .
The molecule C1[C@]2([C@@]3([C@]2([C@]([C@]1(C3)[H])(C)CC/C=C(/C(=O)O)\C)C)[H])[H] C1[C@]2([C@@]3([C@]2([C@]([C@]1(C3)[H])(C)CC/C=C(/C(=O)O)\C)C)[H])[H] is A sesquiterpenoid that is (+)-alpha-santalene in which one of the methyl groups attached to the C=C double bond has been oxidised to form the corresponding carboxylic acid. It has the role of insecticide . It has the role of plant metabolite . It is also related to or classified as sesquiterpenoid , bridged compound , alpha,beta-unsaturated monocarboxylic acid .
The molecule C1CC(=O)N(C1=O)I is a five-membered cyclic dicarboximide compound having an iodo substituent on the nitrogen atom. It is a dicarboximide and a pyrrolidinone. It derives from a succinimide.
The molecule C(O)(=O)CCCCC#CCC#CCC#CCC#CCC#CCC#CCC C(O)(=O)CCCCC#CCC#CCC#CCC#CCC#CCC#CCC is 6,9,12,15,18,21-tetracosahexaynoic acid. It is also related to or classified as very long-chain fatty acid  .
The molecule CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)Cc1cccnc1 CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)Cc1cccnc1 is indinavir. It has the role of HIV protease inhibitor . It is also related to or classified as dicarboxylic acid diamide , N-(2-hydroxyethyl)piperazine , piperazinecarboxamide .
The molecule CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O is an N-acetyl-D-galactosamine having alpha-configuration at the anomeric centre. It has a role as an epitope. It derives from an alpha-D-galactosamine.
The molecule C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O is the tetra-anion obtained by removing protons from the phosphate and carboxylic acid groups of coenzyme gamma-F420-2. It has the role of coenzyme . Its functional parent is 7,8-didemethyl-8-hydroxy-5-deazariboflavin . It is also related to or classified as ribitol phosphate , tricarboxylic acid anion , dialkyl phosphate anion , pyrimidoquinolines .
The molecule O=C1C(C(CC1)CC(OC)=O)C/C=C\CC O=C1C(C(CC1)CC(OC)=O)C/C=C\CC is MeJA. Its functional parent is jasmonic acid . It is also related to or classified as Jasmonate derivatives .
The molecule C(O)(=O)CCC[C@H]1[C@@H](/C=C/C=C/C=C\C/C=C\C=C\[C@H](CC)O)O1 C(O)(=O)CCC[C@H]1[C@@H](/C=C/C=C/C=C\C/C=C\C=C\[C@H](CC)O)O1 is an epoxy fatty acid that is (7E,9E,11Z,14Z,16E)-icosa-7,9,11,14,16-pentaenoic acid carrying an epoxy group at position 5S and a hydroxy group at position 18S. It is an intermediate in resolvin E1 biosynthesis. It has the role of metabolite .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy polyunsaturated fatty acid , epoxy fatty acid .
The molecule O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O is an organophosphate oxoanion that is a trianion arising from deprotonation of phosphate and carboxylic acid functions of 6-phospho-D-gluconic acid. It has the role of fundamental metabolite . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion , carbohydrate acid derivative anion .
The molecule CCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as tertadecanoyl (myristoyl). It has a role as a plant metabolite and a human metabolite. It is a lysophosphatidylcholine 14:0 and a 2-acyl-sn-glycero-3-phosphocholine.
The molecule O1C(OC2=C3C(CC(OC3=C4CC(O)C(OC4=C2)C5=CC(O)=C(O)C=C5)=O)C6=CC(OC)=C(O)C=C6)C(O)C(O)C(O)C1CO O1C(OC2=C3C(CC(OC3=C4CC(O)C(OC4=C2)C5=CC(O)=C(O)C=C5)=O)C6=CC(OC)=C(O)C=C6)C(O)C(O)C(O)C1CO is 12-(3,4-dihydroxyphenyl)-13-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,11-dioxatricyclo[8.4.0.0?,?]tetradeca-1,7,9-trien-4-one. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule CCCCCCCC(=O)C(=O)[O-] is the anion of 2-oxononanoic acid. It derives from a nonanoate. It is a conjugate base of a 2-oxononanoic acid.
The molecule C12=CC=C(C=C2C=3CC(NC4=CC=CC=C4C3N1)=O)[N+](=O)[O-] C12=CC=C(C=C2C=3CC(NC4=CC=CC=C4C3N1)=O)[N+](=O)[O-] is an organic heterotetracyclic compound that is 1,3-dihydro-2H-1-benzazepin-2-one which shares its 4-5 bond with the 3-2 bond of 5-nitro-1H-indole. It has the role of antineoplastic agent . It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It has the role of anti-HIV-1 agent . It has the role of apoptosis inducer . It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor . It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor . Its functional parent is paullone . It is also related to or classified as caprolactams , C-nitro compound , organic heterotetracyclic compound .
The molecule CCS(=O)(=O)O is an alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is ethyl. It is a conjugate acid of an ethanesulfonate.
The molecule O=C1CC2=C(NC3=CC=CC=C23)C2=CC=CC=C2N1 O=C1CC2=C(NC3=CC=CC=C23)C2=CC=CC=C2N1 is an indolobenzazepine that is 5,6,7,12-tetrahydroindolo[3,2-d][1]benzazepine carrying an oxo substituent at position 6. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor . It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor .  It is also related to or classified as lactam  . It is also related to or classified as indolobenzazepine .
The molecule [H]C(=O)CCCCCCC([H])=C([H])CCCCCCCC [H]C(=O)CCCCCCC([H])=C([H])CCCCCCCC is A monounsaturated fatty aldehyde that is heptadecanal carrying a double bond at position 8. It has the role of plant metabolite . It is also related to or classified as long-chain fatty aldehyde  . It is also related to or classified as monounsaturated fatty aldehyde .
The molecule C1C[C@@H](C([C@]2([C@]1([C@@]3([C@@]([C@@H](C2)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](OC5O)[C@H]6C(C)(C)O6)[H])C)C)[H])C)[H])(C)C)O C1C[C@@H](C([C@]2([C@]1([C@@]3([C@@]([C@@H](C2)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](OC5O)[C@H]6C(C)(C)O6)[H])C)C)[H])C)[H])(C)C)O is isomeliandiol.  It is also related to or classified as epoxide  . It is also related to or classified as tetracyclic triterpenoid , organic heterohexacyclic compound .
The molecule C([C@H]([C@H](C(=O)[O-])O)O)OP(=O)([O-])[O-] is trianion of 4-phospho-D-erythronic acid arising from deprotonation of phosphate and carboxylic acid functions. It is a hydroxy monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 4-phospho-D-erythronic acid.
The molecule OC[C@H](O)[C@H]1O[C@H](O)[C@H](O)[C@H]1O OC[C@H](O)[C@H]1O[C@H](O)[C@H](O)[C@H]1O is l-idofuranose in which the carbon bearing the anomeric hydroxy group has beta configuration. It is also related to or classified as L-idofuranose  .
The molecule C(C=C)(=O)NC1=CC2=C(N=CN=C2C=C1)NC=3C=C(C=CC3)Br C(C=C)(=O)NC1=CC2=C(N=CN=C2C=C1)NC=3C=C(C=CC3)Br is A member of the class of quinazolines carrying bromoanilino and acrylamido substituents at positions 4 and 6 respectively. It has the role of epidermal growth factor receptor antagonist . It is also related to or classified as secondary carboxamide  . It is also related to or classified as acrylamides , bromobenzenes , quinazolines , substituted aniline .
The molecule C1=C(C2C(C(C1)C2)(C)CC/C=C(\C(O)=O)/C)C C1=C(C2C(C(C1)C2)(C)CC/C=C(\C(O)=O)/C)C is A sesquiterpenoid that is alpha-bergamotene in which one of the methyl groups attached to the exocyclic C=C double bond has been oxidised to form the corresponding carboxylic acid. It has the role of insecticide . It has the role of plant metabolite . Its functional parent is alpha-bergamotene . It is also related to or classified as sesquiterpenoid , bridged compound , alpha,beta-unsaturated monocarboxylic acid .
The molecule Oc1cc(O)c2c(c1)oc1c(O)ccc(O)c1c2=O Oc1cc(O)c2c(c1)oc1c(O)ccc(O)c1c2=O is A member of the class of xanthones that is xanthone which is substituted by hydroxy groups at positions 1, 3, 5, and 8. A natural product found particularly in Iris nigricans and Gentiana campestris. It has the role of antioxidant . It has the role of metabolite . It has the role of mutagen . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of radical scavenger . Its functional parent is xanthone . It is also related to or classified as tetrol , xanthones .
The molecule CC1=CC(=O)[C@@H]2C[C@H]1C2(C)C is a 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one in which both chiral centres have R configuration. It is a component of Spanish verbena oil, from Verbena triphylla. It has a role as a plant metabolite. It is a terpenoid and a 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one. It is an enantiomer of a (S)-(-)-verbenone.
The molecule [H][C@]12CC[C@]3([H])[C@@]1([H])[C@@H](CC[C@]3(C)C2=C)C(C)C [H][C@]12CC[C@]3([H])[C@@]1([H])[C@@H](CC[C@]3(C)C2=C)C(C)C is A sesquiterpene that is octahydro-1H-1,4-methanoindene bearing methyl, isopropyl and methylidene substituents at positions 4, 7 and 8 respectively (the 1S,3aR,4S,7S,7aS-isomer). It has the role of plant metabolite . It is also related to or classified as sesquiterpene  . It is also related to or classified as bridged compound .
The molecule C[C@@H]1O[C@@H](C[C@](C)([NH3+])[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O C[C@@H]1O[C@@H](C[C@](C)([NH3+])[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O is A nucleotide-sugar oxoanion that is the conjugate base of dTDP-beta-L-vancosamine, arising from deprotonation of the diphosphate group and protonation of the amino group; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .
The molecule CN(C)C(=O)N(C)C is a member of the class of ureas that is urea substituted by methyl groups at positions 1, 1, 3 and 3 respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
The molecule O([C@H]1C(O)[C@@H](O)C(O[C@H]1OC2=CC=C(C3OC4=C(C(=O)C3)C(O)=C(C=C4)CC=C(C)C)C=C2)C)[C@@H]5OC[C@@H](O)[C@H](O)C5O O([C@H]1C(O)[C@@H](O)C(O[C@H]1OC2=CC=C(C3OC4=C(C(=O)C3)C(O)=C(C=C4)CC=C(C)C)C=C2)C)[C@@H]5OC[C@@H](O)[C@H](O)C5O is 5,4'-Dihydroxy-6-C-prenylflavanone 4'-xylosyl-(1->2)-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule CC(=[NH+]CCCC[C@@H](C(=O)O)[NH3+])N is an alpha-amino-acid cation obtained by protonation of the alpha-amino and imine functions of N(6)-acetimidoyl-L-lysine It is an alpha-amino-acid cation and a carboxamidinium ion. It is a conjugate base of a N(6)-acetimidoyl-L-lysine.
The molecule C1(=CC(=CC=C1O)CC[NH+](C)C)OC C1(=CC(=CC=C1O)CC[NH+](C)C)OC is major microspecies at pH 7.3. It is also related to or classified as ammonium ion derivative .
The molecule C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)F)C is an acetate ester, a steroid ester, a fluorinated steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, an 11beta-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It derives from a betamethasone.
The molecule [Na+].OC1=C(C=C(O)C=C1)C([O-])=O [Na+].OC1=C(C=C(O)C=C1)C([O-])=O is Gentisic acid sodium. Its functional parent is salicylic acid . It is also related to or classified as hydroxybenzoic acid .
The molecule [H][C@]12C[C@@H](O)C=C[C@]11CC[NH+](C)CC3=C1C(O2)=C(OC)C=C3 [H][C@]12C[C@@H](O)C=C[C@]11CC[NH+](C)CC3=C1C(O2)=C(OC)C=C3 is A tertiary ammonium ion that is conjugate acid of galanthamine resulting from the protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of galanthamine . It is also related to or classified as tertiary ammonium ion  .
The molecule [H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CC\C=C(/C)CO [H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CC\C=C(/C)CO is A 3beta-sterol that is lanosterol carrying a hydroxy group at position 26. Its functional parent is lanosterol . It is also related to or classified as 14alpha-methyl steroid  .  It is also related to or classified as 3beta-sterol  . It is also related to or classified as tetracyclic triterpenoid , 26-hydroxy steroid .
The molecule C(C(=O)C(=O)[O-])C(=O)[O-] is a C4-dicarboxylate resuting from deprotonation of both carboxy groups of oxaloacetic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a C4-dicarboxylate and an oxo dicarboxylic acid dianion. It derives from a succinate(2-). It is a conjugate base of an oxaloacetic acid.
The molecule OC(C(O)C([O-])=O)C(O)=O OC(C(O)C([O-])=O)C(O)=O is A tartaric acid anion that is the conjugate base of 2,3-dihydroxybutanedioic acid. It has the role of plant metabolite . It has the role of human xenobiotic metabolite . It is a conjugate acid of 2,3-dihydroxybutanedioate . It is also related to or classified as tartrate .
The molecule C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O is the penta-anion obtained by removing protons from the imide nitrogen, phosphate, and carboxylic acid groups of coenzyme gamma-F420-2. It is also related to or classified as ribitol phosphate , tricarboxylic acid anion , dialkyl phosphate anion , pyrimidoquinolines .
The molecule CN(C)C(=O)NC1=CC=CC(=C1)C1=CC=C(C=C1)N(C)C CN(C)C(=O)NC1=CC=CC(=C1)C1=CC=C(C=C1)N(C)C is A biphenyl that is 1,1'-biphenyl substituted by (dimethylcarbamoyl)amino and dimethylamino groups at positions 3 and 4', respectively. It is a potent inhibitor of adipose triglyceride lipase activity (IC50 = 700nM). It has the role of EC 3.1.1.3 (triacylglycerol lipase) inhibitor . It has the role of cardioprotective agent . It is also related to or classified as biphenyls , aromatic amine , ureas , tertiary amino compound .
The molecule C1=C(C(=C(N1)CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CO)CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-] is octaanion of preuroporphyrinogen arising from global deprotonation of the eight carboxy groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a preuroporphyrinogen.
The molecule OC(=O)[C@@H](NC1=CC(O)=C(O)C=C1)C OC(=O)[C@@H](NC1=CC(O)=C(O)C=C1)C is 3, 4 Dihydroxy phenyl alanine. It is also related to or classified as alanine derivative .
The molecule C=1(C(=CC(=CC1)Cl)OCC=C)C(=O)NCCN(CC)CC.Cl C=1(C(=CC(=CC1)Cl)OCC=C)C(=O)NCCN(CC)CC.Cl is Alloclamide hydrochloride. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule CC(=O)NC1=C(C=CC(=C1)C(=O)O)[O-] is a carboxylic acid anion resulting from the deprotonation of the carboxy group of 3-acetamido-4-hydroxybenzoic acid. The major microspecies at pH 7.3. It is a conjugate base of a 3-acetamido-4-hydroxybenzoic acid.