anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N is a pyridine nucleoside consisting of nicotinamide with a beta-D-ribofuranosyl moiety at the 1-position. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a N-glycosylnicotinamide and a pyridine nucleoside.
The molecule OC(=O)C1CC(NC(=O)C2=C(OCCCC3=CC=C(OCCCCOC4=CC=CC=C4)C=C3)C=CC(=C2)C(O)=O)CCC1 OC(=O)C1CC(NC(=O)C2=C(OCCCC3=CC=C(OCCCCOC4=CC=CC=C4)C=C3)C=CC(=C2)C(O)=O)CCC1 is Benzoic acid, 3-[[(3-carboxycyclohexyl)amino]carbonyl]-4-[3-[4-(4-phenoxybutoxy)phenyl]propoxy]-. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule [C@H]([C@H](C[C@H](/C=C/CCCC/C=C/CCCCCCC)O)O)(C(=O)[O-])[NH3+] [C@H]([C@H](C[C@H](/C=C/CCCC/C=C/CCCCCCC)O)O)(C(=O)[O-])[NH3+] is major microspecies at pH 7.3. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as alpha-amino-acid zwitterion  .
The molecule CC1=C(CC[C@]2([C@H]1CCC3=C2C(=O)C=C(C3=O)C(C)C)C)C(=O)O is a tricyclic diterpenoid with formula C20H24O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an alpha,beta-unsaturated monocarboxylic acid, an abietane diterpenoid, a carbotricyclic compound, a tricyclic diterpenoid, a member of p-quinones and a cyclic terpene ketone.
The molecule C(C(C[C@H](/C=C/CCCC/C=C/CCCCCCC)O)=O)[NH3+] C(C(C[C@H](/C=C/CCCC/C=C/CCCCCCC)O)=O)[NH3+] is major microspecies at pH 7.3. It is also related to or classified as zwitterion  . It is also related to or classified as ammonium ion derivative .
The molecule C1(=C(C=C(C=C1)CNCCC2=CC=C(C=C2)O)O)O C1(=C(C=C(C=C1)CNCCC2=CC=C(C=C2)O)O)O is A phenethylamine alkaloid that is tyramine in which one of the amino hydrogens has been replaced by a 3,4-dihydroxybenzyl group. It has the role of plant metabolite . Its functional parent is tyramine .  It is also related to or classified as catechols  . It is also related to or classified as polyphenol , phenethylamine alkaloid , secondary amino compound .
The molecule [Li+].[O-][N+]([O-])=O [Li+].[O-][N+]([O-])=O is the inorganic nitrate salt of lithium. It has the role of oxidising agent . It is also related to or classified as lithium salt , inorganic nitrate salt .
The molecule [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[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](O[C@H]5[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]5NC(C)=O)O[C@@H]4CO)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[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](O[C@H]5[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]5NC(C)=O)O[C@@H]4CO)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO is A linear amino hexasaccharide comprising a (2->6), (1->4), (1->3), (1->4), (1->3) sequence of alpha-sialyl, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino hexasaccharide .
The molecule C[C@H](CCC(=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)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5CC[C@@H]7[C@@]6(CC[C@H](C7)O)C)O)C is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of allodeoxycholic acid. It derives from an allodeoxycholic acid. It is a conjugate acid of an allodeoxycholoyl-CoA(4-).
The molecule [O-]C(=O)CC([S-])C([O-])=O [O-]C(=O)CC([S-])C([O-])=O is thiomalate(3-). Its functional parent is succinate(2-) . It is also related to or classified as carboxylic acid trianion .
The molecule [H][C@]1(CCN1C(=O)[C@H](NCC(O)=O)C1CCCCC1)C(=O)NCc1ccc(cc1)C(N)=N [H][C@]1(CCN1C(=O)[C@H](NCC(O)=O)C1CCCCC1)C(=O)NCc1ccc(cc1)C(N)=N is A member of the class of azetidines that is (2S)-azetidine 2-carboxylic acid in which the carboxylic acid has been converted to the amide corresponding to formal condensation with 4-(aminomethyl)benzenecarboximidamide and in which the hydrogen attached to the azetidine nitrogen is replaced by a (2R)-2-cyclohexyl-2-[(carboxymethyl)amino]acetyl group. It has the role of anticoagulant . It has the role of serine protease inhibitor . It has the role of EC 3.4.21.5 (thrombin) inhibitor . It is also related to or classified as carboxamidine  . It is also related to or classified as dicarboxylic acid monoamide , azetidines , secondary amino compound , non-proteinogenic alpha-amino acid .
The molecule C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CC(=O)O is an O-acyl-L-carnitine in which the acyl group is specified as malonyl. It has a role as a metabolite. It derives from a malonic acid. It is an enantiomer of an O-malonyl-D-carnitine.
The molecule C1(=C(C=C2C(=C1)[C@]34[C@](N(C2)CC3)(CC(C=C4)=O)[H])O)OC C1(=C(C=C2C(=C1)[C@]34[C@](N(C2)CC3)(CC(C=C4)=O)[H])O)OC is an isoquinoline alkaloid that is 4,4a-dihydro-3H,6H-5,10b-ethanophenanthridin-3-one carrying additional hydroxy and methoxy substituents at positions 8 and 9 respectively (the 4aR,10bS-diastereomer). It has the role of plant metabolite .  It is also related to or classified as phenols  .      It is also related to or classified as enone  . It is also related to or classified as isoquinoline alkaloid , aromatic ether , bridged compound , organic heterotetracyclic compound , cyclic ketone , tertiary amino compound .
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)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 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)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 is A coenzyme variant specific to Mycobacterium tuberculosis. 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 oligopeptide  . It is also related to or classified as ribitol phosphate , pyrimidoquinolines .
The molecule CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCC)O is a sphingomyelin 39:1 obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of heptadecasphingosine-1-phosphocholine. It has a role as a Papio hamadryas metabolite. It derives from a C17 sphingosine and a docosanoic acid.
The molecule Oc1cccc2oc3c(ccc(O)c3c(=O)c12)[N+]([O-])=O Oc1cccc2oc3c(ccc(O)c3c(=O)c12)[N+]([O-])=O is A member of the class of xanthones that is xanthen-9-one substituted at position 4 by a nitro group and at positions 1 and 8 by hydroxy groups. It has the role of protein kinase inhibitor . It is also related to or classified as polyphenol , C-nitro compound , xanthones .
The molecule BrC1=C(Br)[C@H](O)[C@H](C1=C)O BrC1=C(Br)[C@H](O)[C@H](C1=C)O is 3,4-Dibromo-5-methylenecyclopent-3-ene-1,2-diol. It is also related to or classified as alcohol  . It is also related to or classified as organobromine compound  .
The molecule C1(=C(C=C2C(=C1)[C@@]34[C@@](N(C2)CC3)(CC(C=C4)=O)[H])O)OC C1(=C(C=C2C(=C1)[C@@]34[C@@](N(C2)CC3)(CC(C=C4)=O)[H])O)OC is an isoquinoline alkaloid that is 4,4a-dihydro-3H,6H-5,10b-ethanophenanthridin-3-one carrying additional hydroxy and methoxy substituents at positions 8 and 9 respectively (the 4aS,10bR-diastereomer). It has the role of plant metabolite .  It is also related to or classified as phenols  .      It is also related to or classified as enone  . It is also related to or classified as isoquinoline alkaloid , aromatic ether , bridged compound , organic heterotetracyclic compound , cyclic ketone , tertiary amino compound .
The molecule C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c1[nH]c(=O)[nH]c2=O)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 C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c1[nH]c(=O)[nH]c2=O)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 is the 1,5-dihydro derivative of coenzyme F420-6. Species of coenzyme F420(red.) specific to Mycobacterium tuberculosis. Its functional parent is coenzyme F420-6 . It is also related to or classified as oligopeptide  . It is also related to or classified as ribitol phosphate , pyrimidoquinolines .
The molecule [C@H](C(C[C@H](/C=C/CCCC/C=C/CCCCCCC)O)=O)(C(=O)[O-])N [C@H](C(C[C@H](/C=C/CCCC/C=C/CCCCCCC)O)=O)(C(=O)[O-])N is major microspecies at pH 7.3. It is also related to or classified as long-chain fatty acid anion  .
The molecule C[C@@H](CCO)/C=C(\\C)/C=C/C1=CC2=CC3=C(C(=O)O[C@]3([C@@H](C2=CO1)O)C)C(=O)C is an azaphilone that is 9,9a-dihydro-2H-furo[3,2-g]isochromen-2-one substituted by an acetyl group at position 3, a hydroxy group at position 9, a 7-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl group at position 6 and a methyl group at position 9a. It has been isolated from Chaetomium cupreum and exhibits antifungal activity. It has a role as an antifungal agent and a Chaetomium metabolite. It is a gamma-lactone, an azaphilone, a methyl ketone, an organic heterotricyclic compound and a primary alcohol.
The molecule [NH3+][C@@H](CC1=CC=C(O)C(Cl)=C1)C([O-])=O [NH3+][C@@H](CC1=CC=C(O)C(Cl)=C1)C([O-])=O is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 3-chloro-L-tyrosine; major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion  .
The molecule C1=CC=C2C=C(C=CC2=C1)NC(=O)CC[C@@H](C(=O)[O-])N is an L-alpha-amino-acid anion obtained by deprotonation of the carboxy group of N-(gamma-L-glutamyl)-2-naphthylamine. It is a conjugate base of a N-(gamma-L-glutamyl)-2-naphthylamine.
The molecule CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O is A linear tetrasaccharide comprising beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-alpha-D-galactosamine residues linked in sequence (1->4), (1->3) and (1->4). It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino tetrasaccharide .
The molecule [C@H]1(C2=CC=CC=C2)[C@H](N)C1.Cl [C@H]1(C2=CC=CC=C2)[C@H](N)C1.Cl is A hydrochloride obtained by combining (1R,2S)-tranylcypromine with one equivalent of hydrochloric acid. It is also related to or classified as hydrochloride .
The molecule 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)CC5)(CC4)C)[H])(CC3)[H])[H])C=C2 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)CC5)(CC4)C)[H])(CC3)[H])[H])C=C2 is A steroid glucuronide anion that is the conjugate base of 17beta-estradiol 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 C1(=C(C=C(C=C1)CNCCC2=CC=C(C=C2)O)O)OC C1(=C(C=C(C=C1)CNCCC2=CC=C(C=C2)O)O)OC is A phenethylamine alkaloid that is norbelladine in which the phenolic hydrogen at position 4' has been replaced by a methyl group. It has the role of plant metabolite . Its functional parent is norbelladine . It is also related to or classified as guaiacols  . It is also related to or classified as polyphenol , phenethylamine alkaloid , secondary amino compound .
The molecule [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OCCCCCC(O)=O)N2C [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OCCCCCC(O)=O)N2C is an azabicycloalkane that consists of ecgonine having benzoyl and 5-carboxypentyl groups attached to the hydroxy and carboxy functions respectively. It has the role of hapten . Its functional parent is ecgonine . It is also related to or classified as monocarboxylic acid , benzoate ester , azabicycloalkane .
The molecule CC(C)C1=C(C2=C(C=C1)[C@@]3(CCC4=C([C@H]3CC2=O)COC4=O)C)O is a tetracyclic diterpenoid with formula C20H22O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is a gamma-lactone, an organic heterotetracyclic compound, a member of phenols, a tetracyclic triterpenoid, a cyclic terpene ketone and an aromatic ketone.
The molecule CCOP(=O)(SC(C)CC)N1CCSC1=O CCOP(=O)(SC(C)CC)N1CCSC1=O is fosthiazate. It has the role of nematicide . It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as organothiophosphate insecticide , organic phosphonate , phosphonic ester .
The molecule [C@H]1(C2=CC=CC=C2)[C@H]([NH3+])C1 [C@H]1(C2=CC=CC=C2)[C@H]([NH3+])C1 is A primary ammonium ion obtained by protonation of the primary amino function of (1R,2S)-tranylcypromine. It is a conjugate acid of (1R,2S)-tranylcypromine . It is also related to or classified as primary ammonium ion  .
The molecule C(\CCCCCCCC(=O)NCC(O)=O)=C\CCCCCCCC C(\CCCCCCCC(=O)NCC(O)=O)=C\CCCCCCCC is A fatty acid derivative that is the 9Z-octadecenoyl derivative of glycine. It is believed to be an intermediate in oleamide biosynthesis. It has the role of metabolite . Its functional parent is oleic acid . It is a conjugate acid of N-oleoylglycinate . It is also related to or classified as N-acylglycine 18:1  . It is also related to or classified as fatty amide .
The molecule 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)[NH+](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 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)[NH+](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 is A mycinamicin cation that is the conjugate acid of mycinamicin VI, obtained by protnation of the tertiary amino group. It is also related to or classified as mycinamicin cation .
The molecule CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCC is a phosphatidylcholine 32:1 in which the acyl groups at C-1 and C-2 are hexadecanoyl and (9Z)-hexadec-9-enoyl respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 32:1 and a 1-acyl-2-palmitoleoyl-sn-glycero-3-phosphocholine. It derives from a hexadecanoic acid and a palmitoleic acid.
The molecule C1=CC2=C(C=C1)[N+](=C(C(=C2C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)[O-])C)[O-] C1=CC2=C(C=C1)[N+](=C(C(=C2C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)[O-])C)[O-] is an organic anion that is the conjugate base of aurachin B, obtained by deprotonation of the 3-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion .
The molecule OP(O)(=O)CP(O)(O)=O OP(O)(=O)CP(O)(O)=O is A 1,1-bis(phosphonic acid) consisting of methane substituted by two phosphonic acid groups. It has the role of chelator . It has the role of bone density conservation agent . It is also related to or classified as 1,1-bis(phosphonic acid)  .
The molecule 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)[NH+](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 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)[NH+](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 is A mycinamicin cation that is the conjugate acid of mycinamicin IV, obtained by protnation of the tertiary amino group. It is also related to or classified as mycinamicin cation .
The molecule CNC(=O)CSP(=O)(OC)OC CNC(=O)CSP(=O)(OC)OC is omethoate. It has the role of acaricide . It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is N-methyl-2-sulfanylacetamide . It is also related to or classified as organothiophosphate insecticide , organic thiophosphate .
The molecule CCCCC(C(=O)N(C1=CC=CC=C1)NC2=CC=CC=C2)C(=O)[O-].CCCCC(C(=O)N(C1=CC=CC=C1)NC2=CC=CC=C2)C(=O)[O-].[Ca+2] is an organic calcium salt having 2-[(1,2-diphenylhydrazino)carbonyl]hexanoate as the counterion. Used (as its hemihydrate) for treatment of rheumatoid arthritis. It has a role as an antipyretic and a non-steroidal anti-inflammatory drug. It contains a bumadizone(1-).
The molecule O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)CO[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)CO[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C is Camelliaside b. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule CCC(C)Cl CCC(C)Cl is A chloroalkane that is butane which carries a chloro group at position 2. It is also related to or classified as chloroalkane  .
The molecule O(C[C@H]1O[C@@H]([N+]2=CC(=CC(=C2)C([O-])=O)C(=O)[S-])[C@@H]([C@@H]1O)O)P([O-])(=O)[O-] O(C[C@H]1O[C@@H]([N+]2=CC(=CC(=C2)C([O-])=O)C(=O)[S-])[C@@H]([C@@H]1O)O)P([O-])(=O)[O-] is an organophosphate oxoanion obtained by deprotonation of the carboxy, thiocarboxy and phosphate OH groups of pyridinium-3-carboxy-5-thiocarboxylic acid mononucleotide; 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 organophosphate oxoanion , organic sulfur anion .
The molecule Cl.CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C Cl.CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C is A hydrochloride obtained by combining 1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide with one molar equivalent of hydrochloric acid. It is also related to or classified as hydrochloride .
The molecule CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by palmitic (hexadecanoic) acid. It derives from a hexadecanoic acid.
The molecule NC(=O)C1=CN(C=CC1)[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 NC(=O)C1=CN(C=CC1)[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 is the reduced form of NADP+; used in anabolic reactions, such as lipid and nucleic acid synthesis, which require NADPH as a reducing agent. It has the role of cofactor . It has the role of fundamental metabolite . It is a conjugate acid of NADPH(4-) . It is also related to or classified as NAD(P)H , NADP .
The molecule 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)[NH+](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]1OC 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)[NH+](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]1OC is A mycinamicin cation that is the conjugate acid of mycinamicin III, obtained by protnation of the tertiary amino group. It is also related to or classified as mycinamicin cation .
The molecule O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=3C(=CC=4OC(=CC(=O)C4C3O)C)C=CC2)CO O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=3C(=CC=4OC(=CC(=O)C4C3O)C)C=CC2)CO is Cassiaside. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .
The molecule C1CC(OC1)C(Cl)Cl is a member of the class of oxolanes that is oxolane (tetrahydrofuran) substituted by a dichloromethyl group at position 2. It has a role as a metabolite. It is a member of oxolanes and an organochlorine compound. It derives from a hydride of an oxolane.
The molecule [H][C@]12[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O [H][C@]12[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O is A carbapenemcarboxylic acid in which the azetidine and pyrroline rings carry 1-hydroxymethyl and in which the azetidine and pyrroline rings carry 1-hydroxymethyl and 5-(dimethylcarbamoyl)pyrrolidin-3-ylthio substituents respectively. It has the role of antibacterial agent . It has the role of antibacterial drug . It has the role of drug allergen . It is also related to or classified as organic sulfide  . It is also related to or classified as carbapenemcarboxylic acid , pyrrolidinecarboxamide , alpha,beta-unsaturated monocarboxylic acid .
The molecule S1C(=N[C@@H](C1)C(=O)[O-])C2=NC3=C(S2)C=C(C=C3)O S1C(=N[C@@H](C1)C(=O)[O-])C2=NC3=C(S2)C=C(C=C3)O is A monocarboxylic acid anion that is the conjugate base of ent-Photinus luciferin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .
The molecule C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+][C@H](C([O-])=O)C C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+][C@H](C([O-])=O)C is published in DOI:10.1080/00021369.1989.10869245. Major species at pH 7.3. It is also related to or classified as amino-acid betaine .
The molecule C1(O)=C(C)N=CC(CO)=C1C([H])=O.Cl C1(O)=C(C)N=CC(CO)=C1C([H])=O.Cl is A hydrochloride obtained by combining pyridoxal with one molar equivalent of hydrochloric acid. It has the role of cofactor . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae 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 , pyridinium salt .
The molecule CC\C=C/C\C=C/C\C=C/CCCCCCCC([O-])=O CC\C=C/C\C=C/C\C=C/CCCCCCCC([O-])=O is A linolenate that is the conjugate base of alpha-linolenic acid, arising from deprotonation of the carboxylic acid group. It has the role of human metabolite . It is also related to or classified as linolenate .
The molecule 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(=O)[C@H]1O 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(=O)[C@H]1O is A doubly-charged nucleotide-sugar oxoanion arsing from deprotonation of the diphosphate OH groups of dTDP-3-dehydro-6-deoxy-alpha-D-galactose; major microspecies at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .
The molecule O=C(NC(C)(C)C(O)=O)[C@@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@](NC(=O)C=C4)(CC3)[H])C)(CC2)[H])[H])(CC1)[H])C O=C(NC(C)(C)C(O)=O)[C@@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@](NC(=O)C=C4)(CC3)[H])C)(CC2)[H])[H])(CC1)[H])C is Finasteride Carboxylic Acid. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .
The molecule C(CCC=O)C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O is a leukotriene that is leukotriene B4 bearing an additional oxo substituent at position 20. It has a role as a metabolite. It is a leukotriene, a dihydroxy monocarboxylic acid, a hydroxyaldehyde, a polyunsaturated fatty acid, a long-chain fatty acid and an omega-oxo fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid. It is a conjugate acid of a 20-oxoleukotriene B4(1-).
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@H]4N=C(SC4)C5=NC6=C(S5)C=C(C=C6)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@H]4N=C(SC4)C5=NC6=C(S5)C=C(C=C6)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of L-firefly luciferyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .