anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3 C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3 is 4,4,4-trifluoro-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]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCC1(C[C@@H]([C@@H](CO1)C(=O)[C@H](CO)[C@@H]([C@@]2([C@H](O2)[C@@H](C)/C=C\\C)C)O)O)O is a member of the class of oxanes isolated from the Mediterranean bryozoan Myriapora truncata and has been shown to exhibit inhibitory activity against murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is a member of oxanes, a secondary alcohol, an epoxide, a primary alcohol, a beta-hydroxy ketone and a lactol. It derives from a polyketide.
The molecule C1=CC(=C(C=C1S(=O)(=O)O)N=NC2=C(C=C3C(=C2O)C=CC(=C3S(=O)(=O)O)NC4=NC(=NC=N4)NC5=C(C6=CC(=C(C(=C6C=C5)O)N=NC7=C(C=CC(=C7)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O.[Cu].[Cu] is the copper coordination entity formed from Reactive Red 6 hapten by coordination to copper of the two hydroxy groups of each phenylazo-2-naphthyl substituent. It has a role as an epitope. It is a member of azobenzenes, a bis(azo) compound, a diamino-1,3,5-triazine, a naphthalenesulfonic acid and a copper coordination entity. It contains a Reactive Red 6 hapten.
The molecule CCC(=O)N1CC2(C1)[C@H]([C@H](N2C(=O)NC(C)C)CO)C3=CC=CC=C3 CCC(=O)N1CC2(C1)[C@H]([C@H](N2C(=O)NC(C)C)CO)C3=CC=CC=C3 is (2S,3S)-2-(hydroxymethyl)-6-(1-oxopropyl)-3-phenyl-N-propan-2-yl-1,6-diazaspiro[3.3]heptane-1-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CC(=O)OCC1=CC=CC=C1 is the acetate ester of benzyl alcohol. It has a role as a metabolite. It is an acetate ester and a benzyl ester.
The molecule C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)O[C@]11CC[C@@](O1)(C)CO is a steroid saponin that is avenacoside B lacking the 26-O-glucosyl residue. It has a role as a metabolite. It is a steroid saponin, a tetrasaccharide derivative, a spiroketal and a hexacyclic triterpenoid. It derives from a nuatigenin and an avenacoside B.
The molecule C1CCN2CCCCC2C1 C1CCN2CCCCC2C1 is an organic heterobicyclic compound that is the octahydro derivative of 2H-quinolizine. The parent of the class of quinolizidines. It is also related to or classified as quinolizidines .
The molecule COC1=C(C=C2C[NH+]3CC[C@]4([C@@H]3CC(=O)C=C4)C2=C1)O is an organic cation obtained by protonation of the tertiary amino group of (4aS,10bR)-noroxomaritidine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (4aS,10bR)-noroxomaritidine. It is an enantiomer of a (4aR,10bS)-noroxomaritidine(1+).
The molecule C(CNC1=C(C(NC(N1)=O)=O)/N=C/C(=O)C)CCO C(CNC1=C(C(NC(N1)=O)=O)/N=C/C(=O)C)CCO is A nucleobase analogue that is uracil substituted with a (4-hydroxybutyl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has the role of epitope . Its functional parent is uracil . It is also related to or classified as pyrimidone , nucleobase analogue .
The molecule C[C@@H]1C[C@@H]([C@@]2([C@@H]3[C@@]1([C@@H]4CC[C@@H]5C[C@@]4([C@H]3C(=O)O)CC5=C)OC2=O)C)O is an alkyl-gibberellin that is gibberellin A4 carrying an extra methyl substituent at position 1beta (4beta using gibbane skeletal numbering).
The molecule C1=CC=C(C(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O is a carbohydrate acid derivative anion resulting from the removal of a proton from the carboxy group of catechol beta-D-glucuronide. It has a role as a mouse metabolite. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a catechol beta-D-glucuronide.
The molecule C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO is N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as pyrazines .
The molecule C1C=CN(C=C1C(=O)N)[C@@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)([O-])[O-])O)O)O is an organophosphate oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of alpha-NADPH; major species at pH 7.3. It is a conjugate base of an alpha-NADPH.
The molecule C1=NNC(=O)NC1=O is a 1,2,4-triazine compound having oxo-substituents at the 3- and 5-positions. It has a role as an antimetabolite. It is a member of 1,2,4-triazines and a nucleobase analogue.
The molecule CC(=O)N[C@@H](CC1=CN(C=N1)C)C(=O)[O-] is a monocarboxylic acid anion that is the conjugate base of N-acetyl-1-methyl-L-histidine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human blood serum metabolite. It is a conjugate base of a N-acetyl-1-methyl-L-histidine.
The molecule CC1=C(C=C(C=C1)NC2=NC=CC(=N2)N(C)C3=CC4=NN(C(=C4C=C3)C)C)S(=O)(=O)N.Cl is a hydrochloride salt prepared from equimolar amounts of pazopanib and hydrochloric acid. Used for treatment of kidney cancer. It has a role as an antineoplastic agent, a vascular endothelial growth factor receptor antagonist, a tyrosine kinase inhibitor and an angiogenesis modulating agent. It contains a pazopanib(1+).
The molecule C[C@]1(CCCN1C2=NN3C=CC=C3C(=N2)NC4=NNC(=C4)C5CC5)C(=O)NC6=CN=C(C=C6)F is a pyrrolotriazine that is pyrrolo[2,1-f][1,2,4]triazine which is substituted at position 2 by the pyrrolidine nitrogen of (2S)-N-(6-fluoropyridin-3-yl)-2-methylprolinamide, and at position 4 by a (5-cyclopropyl-1H-pyrazol-3-yl)amino group. It is a potent, reversible inhibitor of the insulin-like growth factor 1 receptor/insulin receptor family kinases. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a pyrrolotriazine, a member of pyrazoles, a member of pyridines and a member of pyrrolidines.
The molecule O(C[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCCC)=O)P(OP(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C(N=C(C=C2)N)=O)(=O)O)(=O)O O(C[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCCC)=O)P(OP(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C(N=C(C=C2)N)=O)(=O)O)(=O)O is A CDP-diacylglycerol in which both of the phosphatidyl acyl groups are specified as octadecanoyl (stearoyl). It has the role of Mycoplasma genitalium metabolite . Its functional parent is octadecanoic acid . It is also related to or classified as CDP-diacylglycerol  .
The molecule CC1=CC[C@H](CC1)C(C)(C)O is the (S)-enantiomer of alpha-terpineol. It has a role as a plant metabolite. It is an enantiomer of a (R)-(+)-alpha-terpineol.
The molecule CCC(=O)N(C)C[C@H]1[C@@H]([C@H](N1C(=O)NC(C)C)CO)C2=CC=C(C=C2)C=CC CCC(=O)N(C)C[C@H]1[C@@H]([C@H](N1C(=O)NC(C)C)CO)C2=CC=C(C=C2)C=CC is LSM-40770. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F is (6S,7R,8S)-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C is 2-fluoro-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(=O)NC1=CC(=C(C=C1)O)SCC(C(=O)O)N is a cysteine derivative in which the thiol hydrogen of cysteine is replaced by a 5-acetamido-2-hydroxyphenyl group. It has a role as a human xenobiotic metabolite. It is a cysteine derivative, an organic sulfide, a member of phenols and a member of acetamides. It derives from a paracetamol. It is a tautomer of a S-(5-acetamido-2-hydroxyphenyl)cysteine zwitterion.
The molecule CCCCCCCCCCC(=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 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 undecanoic acid. It derives from an undecanoic acid. It is a conjugate base of an undecanoyl-CoA(4-).
The molecule O([C@H]1[C@H](O)[C@H](OC(O)[C@H]1O)CO)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO O([C@H]1[C@H](O)[C@H](OC(O)[C@H]1O)CO)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO is A glycosylmannose consisting of an alpha-D-galactopyranosyl residue attached to a D-mannopyranose at the 3-position. It is also related to or classified as glycosylmannose .
The molecule O=C1N2[C@@](O)(C(=O)N3[C@]1(O)CCC3)CCC2 O=C1N2[C@@](O)(C(=O)N3[C@]1(O)CCC3)CCC2 is Pelopurin B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)NC(=O)C)O[C@@]8(C[C@@H]([C@H]([C@@H](O8)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O is a sialoheptaosylceramide consisting of a branched octasaccharide made up from one sialyl residue, three galactose residues, two N-acetylgalactosamine residues, one N-acetylglucosamine residue and a glucose residue at the reducing end attached to N-stearoylsphingosine via a beta-linkage.
The molecule C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC(=CC=C3)F C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC(=CC=C3)F is N-[(4R,7R,8S)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCC1CCC(OC1C)(C(C)(C(=O)NC2C(OC(=O)C(N(C(=O)C3CCCNN3C(=O)CNC(=O)C(N(C(=O)C4CCCNN4C2=O)O)COC)O)C)C)O)O is a 19-membered cyclodepsipeptide that is a hexadepsipeptide isolated from the fermentation broth of Streptomyces griseoaurantiacus MK393-AF2 and exhibits potent inhibitory activity against various Gram-positive bacteria including Enterococcus seriolicida and methicillin-resistant Staphylococcus aureus. It has a role as a metabolite, an antimicrobial agent and an antibacterial agent.
The molecule C[C@H]1[C@@H]([C@@H](OC2=C1C=C(C=C2)O)C3=CC=C(C=C3)OCCN4CCCC4)C5=CC=C(C=C5)O is a chromanol that is chroman-6-ol which is substituted at positions 2, 3, and 4 by p-(2-pyrrolidin-1-ylethoxy)phenyl, p-hydroxyphenyl, and methyl groups, respectively (the 2R,3R,4S diastereoisomer). It is a chromanol and a N-alkylpyrrolidine.
The molecule C(CCO)CC(=O)O is an omega-hydroxy fatty acid consisting of pentanoic acid carrying a hydroxy group at C-5. It is an omega-hydroxy fatty acid, a straight-chain fatty acid and a 5-hydroxy monocarboxylic acid. It derives from a valeric acid. It is a conjugate acid of a 5-hydroxypentanoate.
The molecule CCC1(C(=O)N(C(=O)N1)C)C2=CC=CC=C2 is an imidazolidine-2,4-dione (hydantoin) in which the imidazolidine nucleus carries a methyl group at N-3 and has ethyl and phenyl substituents at C-5. An anticonvulsant, it is no longer available in the USA or the UK but is still studied largely because of its interesting hydroxylation polymorphism. It has a role as an anticonvulsant.
The molecule [H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)[C@@]1([H])[C@H](O)C[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC2=O)[C@@](C)(O)[C@H](O)CC[C@](C)(O)CO [H][C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)[C@@]1([H])[C@H](O)C[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC2=O)[C@@](C)(O)[C@H](O)CC[C@](C)(O)CO is (25S)-11alpha,20,26-trihydroxyecdysone. Its functional parent is ecdysone . It is also related to or classified as 11alpha-hydroxy steroid , phytoecdysteroid , 26-hydroxy steroid , 20-hydroxy steroid .
The molecule C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)C)N=N2)[C@H](C)CO C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)C)N=N2)[C@H](C)CO is (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1[C@H]2C[NH2+][C@@H](CC3=C[C@@H](C(=O)C=C3)C4=C(C=CC1=C4)O)CN2 is this is the major tautomer at pH 7.3 of compound 13 of pmid:27690412 It derives from a herquline A(1+).
The molecule CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@H](CCCCCCCCCCC(=O)[O-])O)O is an acyl-CoA oxoanion that is the pentaanion of (S)-3-hydroxytetradecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (3S)-hydroxytetradecanedioyl-CoA.
The molecule O([C@H]1[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@H]2O)CO)O[C@@H]([C@H](O)[C@@H]1O)CO)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO O([C@H]1[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@H]2O)CO)O[C@@H]([C@H](O)[C@@H]1O)CO)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO is A galactotriose composed of three beta-D-galactopyranose units joined by (1->2)-linkages. It is also related to or classified as galactotriose .
The molecule CC(=CCC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)O[C@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C is a polyprenyl glycosyl phosphate consisting of beta-D-arabinofuranose attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of a trans,octacis-decaprenylphospho-beta-D-arabinofuranose(1-).
The molecule C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)C(=O)NC4=CC=CC5=CC=CC=C54)[C@H](C)CO is N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C/C=C\\1/CN2[C@H]3C[C@@H]1[C@@]([C@@H]2CC4=C3N(C5=CC=CC=C45)C)(CO)C(=O)OC is a monoterpenoid indole alkaloid with formula C22H26N2O3, isolated from several Tabernaemontana species. It is a monoterpenoid indole alkaloid, a tertiary amino compound, a primary alcohol, a methyl ester and an organic heteropentacyclic compound.
The molecule CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O.O.O.O is the trihydrate form of docetaxel. It is used for the treatment of breast, ovarian, and non-small cell lung cancer, and with prednisone or prednisolone in hormone-refractory metastatic prostate cancer. It has a role as an antineoplastic agent. It is a hydrate and a secondary alpha-hydroxy ketone. It contains a member of docetaxel anhydrous.
The molecule CCCCC[C@@H](/C=C/C=C\\C=C/C(C/C=C\\C/C=C\\CCC(=O)[O-])OO)OO is a docosanoid anion that is the conjugate base of (4Z,7Z,11Z,13Z,15E,17S)-10,17-bis(hydroperoxy)docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate. It is a conjugate base of a (4Z,7Z,11Z,13Z,15E,17S)-10,17-bis(hydroperoxy)docosapentaenoic acid.
The molecule C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4=CC=CC=N4 C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4=CC=CC=N4 is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(2-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OC[C@H](CO)O is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as (9Z)-octadec-9-enoyl (oleoyl) and hexadecanoyl (palmitoyl) respectively; major species at pH 7.3. It is a conjugate base of a 1-[(9Z)-octadec-9-enoyl]-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol).
The molecule CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)CC4CC4)CC5=CN=CN=C5)CO CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)CC4CC4)CC5=CN=CN=C5)CO is LSM-40796. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O is an aminoheptasaccharide that is the MAN-3 glycan, alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc, in which the (1->6) linked mannosyl group has been glycosylated at positions 3 and 6 by alpha-D-mannopyranosyl groups. It is an amino heptasaccharide and a high-mannose oligosaccharide.
The molecule C/C(=C/1\\C[C@H]2[C@]3(CC[C@H]([C@]3(C[C@@]1(N2C)O)C)N)C)/C(=O)O is an alklaoid isolated from Glechoma hederaceae. It has a role as a metabolite. It is an alkaloid, a monocarboxylic acid and a tertiary alcohol.
The molecule C1CC=C(C1)C2=CC=C3[C@H]4[C@H]([C@@H]([C@H](N4C(=O)C5=CC=NC=C5)CN3C2=O)CO)C(=O)N6CCOCC6 C1CC=C(C1)C2=CC=C3[C@H]4[C@H]([C@@H]([C@H](N4C(=O)C5=CC=NC=C5)CN3C2=O)CO)C(=O)N6CCOCC6 is LSM-12915. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .
The molecule CC(C)(C)C1=CC(=C(C=C1O)C(C)(C)C)O is a member of the class of hydroquinones that is benzene-1,4-diol substituted by tert-butyl groups at position 2 and 5.
The molecule COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)[O-] is a flavonoid oxoanion obtained by deprotonation of the hydroxy group at position 7 of calycosin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antioxidant and a metabolite. It is a conjugate base of a calycosin.
The molecule C(CO)C(=O)C=O is a 2-oxo aldehyde that is 4-hydroxybutanal carrying an oxo group at position 2. It is a degradation product of vitamin C. It has a role as a human xenobiotic metabolite and an antibacterial agent. It is a 2-oxo aldehyde and a beta-hydroxy ketone.
The molecule CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC/C=C\\CCCCCC is a diacylglycerol 34:1 in which the acyl groups specified at positions 1 and 2 are (11Z)-octadecenoyl and hexadecanoyl respectively. It is a diacylglycerol 34:1 and a 1,2-diacyl-sn-glycerol. It derives from a cis-vaccenic acid and a hexadecanoic acid.
The molecule C1=CC=C(C(=C1)C(=O)O)I=O is a benzoic acid compound having an iodosyl substituent at the ortho-position. It has a role as an EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor. It is a member of benzoic acids and an organoiodine compound. It is a tautomer of a 1-hydroxy-3-oxobenziodoxole.
The molecule CCC(C(C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O)O is a DiHDPA obtained by formal dihydroxylation of the 19,20-double bond of docosa-4,7,10,13,16,19-hexaenoic acid. It has a role as a metabolite.
The molecule [O-]C(=O)c1cccnc1C([O-])=O [O-]C(=O)c1cccnc1C([O-])=O is quinolinate(2-). It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as quinolinate , pyridinedicarboxylate .
The molecule C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC(=C3)C)N=N2)[C@@H](C)CO C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC(=C3)C)N=N2)[C@@H](C)CO is (8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(3-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C(CCN)CCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O is a mannooligosaccharide derivative consisting of a D-mannosyl residue alpha-linked to a 5-aminopentyl group and which carries an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl unit linked (1->3) and an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl unit linked (1->6). It is a glycoside and a mannooligosaccharide derivative.
The molecule C(CC(=O)O)C(=O)C(C(=O)O)Cl is an oxo dicarboxylic acid that is adipic acid which is substituted by a chloro group at position 2 and by an oxo group at position 3. It has a role as a bacterial metabolite. It is an organochlorine compound and an oxo dicarboxylic acid. It derives from an adipic acid. It is a conjugate acid of a 2-chloro-3-oxoadipate.
The molecule CCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 21 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
The molecule CC(=O)NCCCC(=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 is an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of 4-acetamidobutanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 4-acetamidobutanoyl-CoA.
The molecule NCC(S)=O NCC(S)=O is A monothiocarboxylic acid that is the thiolacid analogue of glycine. The parent of the class of thioglycines. Its functional parent is ethanethioic S-acid . It is also related to or classified as thioglycines , organosulfur compound .
The molecule C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3CCOCC3 C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3CCOCC3 is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule COC(=O)CCCCCCCCC=C is a fatty acid methyl ester of 10-undecenoic acid. It has a role as a metabolite. It derives from a 10-undecenoic acid.