anonymous041/ChEBI-Augmented huggingface dataset:
The molecule [H][C@]12Cc3c([nH]c4ccccc34)[C@H](N1C(=O)CN(C)C2=O)c1ccc2OCOc2c1 [H][C@]12Cc3c([nH]c4ccccc34)[C@H](N1C(=O)CN(C)C2=O)c1ccc2OCOc2c1 is A pyrazinopyridoindole that is 2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione substituted at position 2 by a methyl group and at position 6 by a 1,3-benzodioxol-5-yl group (the 6R,12aR-diastereomer). A phosphodiesterase V inhibitor inhibitor, currently marketed in pill form for treating erectile dysfunction under the name Cialis; and under the name Adcirca for the treatment of pulmonary arterial hypertension. It has the role of vasodilator agent . It has the role of EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor . It is also related to or classified as benzodioxoles , pyrazinopyridoindole .
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)CC[C@@](C)([C@]4(CCC5[C@@]4(CCC6[C@]7(CC[C@H](CC7CCC56)O)C)C)[H])[H])=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)CC[C@@](C)([C@]4(CCC5[C@@]4(CCC6[C@]7(CC[C@H](CC7CCC56)O)C)C)[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is A steroidal acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of any 3alpha-hydroxy bile acid; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-)  .
The molecule [H][C@@]1(O[C@H](O[C@H]2[C@H](O)[C@@H](N)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O[C@H]5O[C@]([H])([C@H](O)CO[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6N)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)[C@H](O)[C@@H](O[C@@H]5[C@H](O)C[C@@](O)(O[C@]5([H])[C@H](O)CO)C(O)=O)O[C@]4([H])[C@@H](O)CO)O[C@@H]3CO[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3N)C(O)=O)O[C@@H]2CO[C@H]2O[C@@H](C)[C@@H](NC)[C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](NC(C)=O)[C@@H]3NC(C)=O)C(O)=O)[C@@H]2NC(C)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO [H][C@@]1(O[C@H](O[C@H]2[C@H](O)[C@@H](N)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O[C@H]5O[C@]([H])([C@H](O)CO[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6N)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)[C@H](O)[C@@H](O[C@@H]5[C@H](O)C[C@@](O)(O[C@]5([H])[C@H](O)CO)C(O)=O)O[C@]4([H])[C@@H](O)CO)O[C@@H]3CO[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3N)C(O)=O)O[C@@H]2CO[C@H]2O[C@@H](C)[C@@H](NC)[C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](NC(C)=O)[C@@H]3NC(C)=O)C(O)=O)[C@@H]2NC(C)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO is A twelve-residue oligosaccharide derivative that comprises the core oligosaccharide and distal trisaccharide of the oligosaccharide segment of Bordetella pertussis strain 186 lipooligosaccharide. It is also related to or classified as oligosaccharide derivative .
The molecule O1C(OC=2C(=C3OC(C=CC3=C4OC(=O)C=C(C24)C5=CC=C(O)C=C5)(C)C)C(=O)C(C)C)C(O)C(O)C(O)C1C(O)=O O1C(OC=2C(=C3OC(C=CC3=C4OC(=O)C=C(C24)C5=CC=C(O)C=C5)(C)C)C(=O)C(C)C)C(O)C(O)C(O)C1C(O)=O is 3,4,5-trihydroxy-6-{[4-(4-hydroxyphenyl)-8,8-dimethyl-6-(2-methylpropanoyl)-2-oxo-2H,8H-pyrano[2,3-f]chromen-5-yl]oxy}oxane-2-carboxylic acid.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .
The molecule S(=O)(=O)(N1[C@H](C(SCC1)(C)C)C(=O)NO)C2=CC=C(OC3=CC=NC=C3)C=C2.Cl S(=O)(=O)(N1[C@H](C(SCC1)(C)C)C(=O)NO)C2=CC=C(OC3=CC=NC=C3)C=C2.Cl is A hydrochloride resulting from the formal reaction of equimolar amounts of prinomastat and hydrogen chloride. A selective inhibitor with of matrix metalloproteinases (MMPs) 2, 3, 9, 13, and 14. It has the role of antineoplastic agent . It has the role of matrix metalloproteinase inhibitor . It has the role of EC 3.4.24.35 (gelatinase B) inhibitor . It is also related to or classified as hydrochloride .
The molecule C=1(C=C(C=C(C1N(S(C=2C=CC(=CC2)OC)(=O)=O)CC=3C=CC=CC3)C(=O)NO)CN(CC)CC)C C=1(C=C(C=C(C1N(S(C=2C=CC(=CC2)OC)(=O)=O)CC=3C=CC=CC3)C(=O)NO)CN(CC)CC)C is A hydroxamic acid that is N-hydroxy-3-methylbenzamide in which the the hydrogens at positions 2 and 5 have been replaced by benzyl[(4-methoxyphenyl)sulfonyl]amino and (diethylamino)methyl groups, respectively. It is a cell-permeable, potent, selective, and reversible inhibitor of matrix metallopeptidase-9 (MMP-9, EC 3.4.24.35). It has the role of EC 3.4.24.35 (gelatinase B) inhibitor .  It is also related to or classified as sulfonamide  . It is also related to or classified as hydroxamic acid , aromatic ether , tertiary amino compound .
The molecule CCCCCCCCCCCCCCCCCCCCC(O)CCCC CCCCCCCCCCCCCCCCCCCCC(O)CCCC is A secondary fatty alcohol that is pentacosane substituted by a hydroxy group at position 5. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as pentacosanol .
The molecule OC1=C(C=C(/N=N/C2=CC=C(C(OCC)=O)C=C2)C=C1)CC(=O)O OC1=C(C=C(/N=N/C2=CC=C(C(OCC)=O)C=C2)C=C1)CC(=O)O is A member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at position 4 by an ethoxycarbonyl group, while the other is substituted by a carboxymethyl group at position 3 and a hydroxy group at position 4. It is a potent and selective inhibitor of 15-hydroxyprostaglandin dehydrogenase (15-hydroxy-PGDH). It has the role of EC 1.1.1.141 [15-hydroxyprostaglandin dehydrogenase (NAD(+))] inhibitor . It is also related to or classified as azobenzenes  . It is also related to or classified as ethyl ester  . It is also related to or classified as phenols  . It is also related to or classified as dicarboxylic acid monoester .
The molecule [O-]C(=O)CCCCCC(=O)C([O-])=O [O-]C(=O)CCCCCC(=O)C([O-])=O is an oxo dicarboxylic acid dianion that is the conjugate base of 2-oxosuberic acid resulting from the deprotonation of the two carboxy groups. Major microspecies at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as oxo dicarboxylic acid dianion .
The molecule IC1=CC(CCN2CCN(CCOC(C3=CC=CC=C3)C3=CC=CC=C3)CC2)=CC=C1N=[N+]=[N-] IC1=CC(CCN2CCN(CCOC(C3=CC=CC=C3)C3=CC=CC=C3)CC2)=CC=C1N=[N+]=[N-] is an N-alkylpiperazine that consists of piperazine bearing 2-(benzhydryloxy)ethyl and 2-(4-azido-3-iodophenyl)ethyl groups at positions 1 and 4 respectively. It has the role of dopamine uptake inhibitor . It is also related to or classified as azide  . It is also related to or classified as ether  . It is also related to or classified as organoiodine compound  . It is also related to or classified as N-alkylpiperazine .
The molecule N1(C(N2[C@@]3([C@]([C@@H]1CO)(NC(N3)=N)[H])C([C@@H](C2)OS(O)(=O)=O)(O)O)=N)O N1(C(N2[C@@]3([C@]([C@@H]1CO)(NC(N3)=N)[H])C([C@@H](C2)OS(O)(=O)=O)(O)O)=N)O is Decarbamoylgonyautoxin 1. It has the role of marine metabolite . It is also related to or classified as paralytic shellfish toxin  . It is also related to or classified as organic heterotricyclic compound .
The molecule CC(=O)N[C@@H](CCCC([O-])=O)C([O-])=O CC(=O)N[C@@H](CCCC([O-])=O)C([O-])=O is an N-acyl-L-alpha-amino acid anion arising from deprotonation of both carboxy groups of N-acetyl-L-2-aminoadipic acid; major species at pH 7.3. It has the role of metabolite . It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .
The molecule OC1=CC=C(C([O-])=O)C(O)=C1 OC1=CC=C(C([O-])=O)C(O)=C1 is A dihydroxybenzoate that is the conjugate base of 2,4-dihydroxybenzoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dihydroxybenzoate  . It is also related to or classified as monocarboxylic acid anion  .
The molecule C=12C=CC3=C4C1[C@]5([C@@](C(C2)=C)(C[C@@]5(C(O[C@]6([C@]7([C@](C(N3)=C46)([C@@]8([C@@](CC7)([C@]9%10[C@](CC8)(O[C@@H]([C@@H]([C@H]9O%10)O)C(=C)C)[H])O)C)C)[H])[H])(C)C)[H])[H])[H] C=12C=CC3=C4C1[C@]5([C@@](C(C2)=C)(C[C@@]5(C(O[C@]6([C@]7([C@](C(N3)=C46)([C@@]8([C@@](CC7)([C@]9%10[C@](CC8)(O[C@@H]([C@@H]([C@H]9O%10)O)C(=C)C)[H])O)C)C)[H])[H])(C)C)[H])[H])[H] is Penitrem B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule [N-]=[N+]=NC1=CC=C(CN2CCC(CCOC(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C=C1 [N-]=[N+]=NC1=CC=C(CN2CCC(CCOC(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C=C1 is A member of the class of piperidines that is piperidine substituted by (4-azidophenyl)methyl and 2-(diphenylmethoxy)ethyl groups at positions 1 and 4, respectively. It binds to the dopamine transporter ligand binding site. It is also related to or classified as azide  .  It is also related to or classified as ether  . It is also related to or classified as benzenes , piperidines , tertiary amino compound , diarylmethane .
The molecule [H][C@]12C\C=C(/C)\C=C\C\C(C)=C\CC\C(C)=C\C[C@]1(C)CC[C@H]2C(C)C [H][C@]12C\C=C(/C)\C=C\C\C(C)=C\CC\C(C)=C\C[C@]1(C)CC[C@H]2C(C)C is A sesterterpene that is produced by several fungal chimeric terpene synthases (PTTS009, PTTS037 and PTTS054). It has the role of fungal metabolite . It is also related to or classified as sesterterpene  . It is also related to or classified as polycyclic olefin , carbobicyclic compound .
The molecule O1[C@@]2(C([C@]3([C@@]4([C@H]([C@H]12)O4)C)[C@@H](C[C@@]([C@@H](C3)Br)(C)Cl)O)(C)C)Br O1[C@@]2(C([C@]3([C@@]4([C@H]([C@H]12)O4)C)[C@@H](C[C@@]([C@@H](C3)Br)(C)Cl)O)(C)C)Br is Prepacifenol epoxide. It is also related to or classified as epoxide  . It is also related to or classified as organochlorine compound  . It is also related to or classified as organobromine compound  .
The molecule Cl[La](Cl)Cl Cl[La](Cl)Cl is the trichloride salt of lanthanum. It has the role of autophagy inducer . It has the role of NMR chemical shift reference compound . It has the role of antineoplastic agent . It has the role of neurotoxin . It has the role of apoptosis inducer . It is also related to or classified as inorganic lanthanum salt , inorganic chloride .
The molecule CCOC(=O)CCN(Cc1ccccc1)SN(C)C(=O)O\N=C(\C)SC CCOC(=O)CCN(Cc1ccccc1)SN(C)C(=O)O\N=C(\C)SC is alanycarb. It has the role of nematicide . It has the role of agrochemical . It has the role of carbamate insecticide . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor .  It is also related to or classified as ethyl ester  . It is also related to or classified as carbamate ester .
The molecule C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCCC5(C)C)C)C is a triterpene that is lanostane in which there is a methylene bridge between the 5- and 9-positions. It derives from a hydride of a lanostane.
The molecule CC1=C(CCOP(O)(=O)OP(O)(=O)OP(O)(O)=O)SC=[N+]1CC1=C(N)N=C(C)N=C1 CC1=C(CCOP(O)(=O)OP(O)(=O)OP(O)(O)=O)SC=[N+]1CC1=C(N)N=C(C)N=C1 is A thiamine phosphate that is thiamine(1+) in which the hydroxy group is replaced by a triphosphate group. It is found in low amounts in most vertebrate tissues and can phosphorylate certain proteins. It has the role of Arabidopsis thaliana metabolite . It has the role of mammalian metabolite . It has the role of mouse metabolite . It has the role of fungal metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It has the role of rat metabolite . It is a conjugate acid of thiamine(1+) triphosphate(1-) . It is also related to or classified as thiamine phosphate , vitamin B1 .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4 C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4 is 1-[(5R,6R,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [C@]1(C(=C)C1)(C[C@@H](C(O)=O)N)[H] [C@]1(C(=C)C1)(C[C@@H](C(O)=O)N)[H] is (2S,4S)-hypoglycin A. It has the role of phytotoxin . It has the role of plant metabolite . It is also related to or classified as 2-amino-3-(2-methylenecyclopropyl)propanoic acid  . It is also related to or classified as non-proteinogenic L-alpha-amino acid .
The molecule C1CCN(CC1)CCC(=O)N2[C@@H]([C@H]([C@H]2C#N)C3=CC=CC=C3)CO C1CCN(CC1)CCC(=O)N2[C@@H]([C@H]([C@H]2C#N)C3=CC=CC=C3)CO is (2S,3S,4S)-4-(hydroxymethyl)-1-[1-oxo-3-(1-piperidinyl)propyl]-3-phenyl-2-azetidinecarbonitrile. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C1(=[NH+]C(=NC(=N1)N)N)N is an organic cation obtained by protonation of one of the three ring nitrogens of melamine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a xenobiotic metabolite. It is a conjugate acid of a melamine.
The molecule NCC[C@@H](O)CNCCCC[C@H](N)C(O)=O NCC[C@@H](O)CNCCCC[C@H](N)C(O)=O is an L-lysine derivative that is L-lysine bearing a (2R)-4-amino-2-hydroxybutyl substituent at position N(6). It is a conjugate acid of hypusinate . It is also related to or classified as L-lysine derivative , non-proteinogenic L-alpha-amino acid .
The molecule OCN1C(NC(=O)NCNC(=O)NC2N(CO)C(=O)NC2=O)C(=O)NC1=O OCN1C(NC(=O)NCNC(=O)NC2N(CO)C(=O)NC2=O)C(=O)NC1=O is imidurea. It has the role of antimicrobial agent . It is also related to or classified as ureas .
The molecule C1(C(=C)C1)(C[C@@H](C(O)=O)N)[H] C1(C(=C)C1)(C[C@@H](C(O)=O)N)[H] is A diastereoisomeric mixture of (2S,4R)- and (2S,4S)- hypoglycin A, found in the edible part of the fruit of the Ackee, Blighia sapida (where the 2S,4R diastereoisomer is more dominant (17% d.e.) than its 2S,4S counterpart) as well as in the sycamore maple tree (Acer pseudoplatanus). It has the role of phytotoxin . It is also related to or classified as diastereoisomeric mixture .
The molecule C[C@H](O)CSCCS([O-])(=O)=O C[C@H](O)CSCCS([O-])(=O)=O is conjugate base of (S)-2-hydroxypropyl-CoM. It is also related to or classified as organosulfonate oxoanion  .
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl. It is a lysophosphatidylcholine (22:5/0:0) and a 1-O-acyl-sn-glycero-3-phosphocholine. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid.
The molecule CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(F)cc1 CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(F)cc1 is A  fluorobenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-fluorobenzoic acid. Its functional parent is benzoyl-CoA . Its functional parent is 4-fluorobenzoic acid . It is a conjugate acid of 4-fluorobenzoyl-CoA(4-) . It is also related to or classified as fluorobenzoyl-CoA .
The molecule O(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C(=O)N=C(N)C=C2)P(O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C(=O)N=C(N)C=C4)COP(=O)(O)O)(=O)O O(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C(=O)N=C(N)C=C2)P(O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C(=O)N=C(N)C=C4)COP(=O)(O)O)(=O)O is A 5'-phospho-(3'->5')-dinucleotide composed from two CMP residues. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as 5'-phospho-(3'->5')-dinucleotide .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=N4 C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=N4 is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-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 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=NC=CS3 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=NC=CS3 is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-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 CCCCNC(=O)[C@H](CO)NC(=O)/C(=N\\OC)/C1=CC=CO1 is a monocarboxylic acid amide obtained by formal condensation between N-butyl-L-serinamide and (2Z)-2-(2-furyl)-2-(methoxyimino)acetic acid. It is a member of furans, an oxime O-ether, a monocarboxylic acid amide and a L-serine derivative.
The molecule NNC(=O)c1ccccc1 NNC(=O)c1ccccc1 is benzohydrazide. Its functional parent is benzoic acid . It is also related to or classified as carbohydrazide  .
The molecule S(C1C(O)(C=CC(O)C1)CC(O)=O)CC(N)C(O)=O S(C1C(O)(C=CC(O)C1)CC(O)=O)CC(N)C(O)=O is A cysteine derivative that is cysteine in which the thiol group is substituted by a [2-(carboxymethyl)-2,5-dihydroxycyclohex-3-en-1-yl]sulfanediyl group. Hawkinsinuria is an inherited disorder which is characterized by the inability to break down the amino acid tyrosine. This results in the finding of certain metabolites in the urine, such as hawkinsin. It has the role of biomarker . It has the role of human urinary metabolite . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as tertiary allylic alcohol  .  It is also related to or classified as diol  . It is also related to or classified as cycloalkene  . It is also related to or classified as cysteine derivative , dicarboxylic acid .
The molecule C1(C(=C)C1)CC(C(O)=O)N C1(C(=C)C1)CC(C(O)=O)N is A non-proteinogenic alpha-amino acid that is alanine in which one of the methyl hydrogens has been replaced by a 2-methylenecyclopropyl group. The phytotoxin known as hypoglycin A is a mixture of the diastereoisomers that have L configuration at the amino-bearing carbon. It is also related to or classified as cyclopropanes , olefinic compound , non-proteinogenic alpha-amino acid .
The molecule C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1[C@@H](CC3=O)OC)C)OC(=O)C)C(=C)C(=O)O2 is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, an acetate ester, a cyclic ketone, an ether, an organic heterotricyclic compound and a pseudoguaianolide.
The molecule C1C[C@@H](C[C@]2([C@]1([C@@]3([C@@](CC2)([C@@]4(C[C@@]5(O[C@]6([C@H]([C@@]5([C@]4(CC3)C)[H])C)OC[C@@H](CC6)C)[H])[H])[H])[H])C)[H])O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O C1C[C@@H](C[C@]2([C@]1([C@@]3([C@@](CC2)([C@@]4(C[C@@]5(O[C@]6([C@H]([C@@]5([C@]4(CC3)C)[H])C)OC[C@@H](CC6)C)[H])[H])[H])[H])C)[H])O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O is tigogenin 3-O-beta-D-glucopyranoside. It has the role of metabolite . Its functional parent is tigogenin . It is also related to or classified as sterol 3-beta-D-glucoside  . It is also related to or classified as monosaccharide derivative , hexacyclic triterpenoid , spiroketal .
The molecule C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[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]1NC(C)=O)C(O)=O)C(O)=O C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[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]1NC(C)=O)C(O)=O)C(O)=O is uDP-glycopeptide having N-acetylmuramoyl as the glyco portion and L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine as the peptide portion (attached via an amide bond between the amino terminus and the muramoyl carboxy group). It has the role of Escherichia coli metabolite . It is a conjugate acid of UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alaninate(4-) . It is also related to or classified as UDP-glycopeptide .
The molecule CNC(=O)O\N=C(\C)C(C)SC CNC(=O)O\N=C(\C)C(C)SC is butocarboxim. It has the role of acaricide . It has the role of agrochemical . It has the role of carbamate insecticide . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is 3-(methylsulfanyl)butan-2-one oxime . It is also related to or classified as carbamate ester .
The molecule CC(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)CO)O)O)NC(=O)C)C(=O)N[C@@H]3[C@H]([C@@H]([C@H](O[C@@H]3OC4[C@@H]([C@H](C([C@H]([C@H]4O)O)O)O)O)CO)O)O is the disulfide resulting from oxidative coupling of the thiol groups of two molecules of mycothiol. It derives from a mycothiol.
The molecule CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@@H]1C)C)OC)C CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@@H]1C)C)OC)C is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule N[C@@H](CCC(=O)N[C@@H](CSC1=CC(=CC=C1O)O)C(=O)NCC(=O)O)C(=O)O N[C@@H](CCC(=O)N[C@@H](CSC1=CC(=CC=C1O)O)C(=O)NCC(=O)O)C(=O)O is A glutathione conjugate in which the thiol hydrogen of glutathione has been replaced by a 2,5-dihydroxyphenyl group. It has the role of nephrotoxic agent . It has the role of human xenobiotic metabolite . It is a conjugate acid of 2-(glutathion-S-yl)-1,4-hydroquinone(1-) .  It is also related to or classified as hydroquinones  . It is also related to or classified as glutathione conjugate , aryl sulfide .
The molecule C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4CC4 C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4CC4 is N-[(5S,6R,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCC(C)/C=C(\\C)/C1=CC2=C(C(O1)OC)C(=C3C(=C2)C=C(C(=O)C3=O)OC)O is an organic heterotricyclic compound that is 1H-benzo[g]isochromene-8,9-dione substituted by a hydroxy group at position 10, methoxy groups at positions 1 and 7 and a 4-methylhex-2-en-2-yl group at position 3. Isolated from the stem of the fruiting bodies of the basidiomycete strain Laccaria amethystea, it exhibits inhibitory activity against proteases. It has a role as a metabolite and a protease inhibitor. It is a member of isochromenes, an organic heterotricyclic compound, a member of phenols, a member of orthoquinones, a cyclic acetal and an enol ether.
The molecule CC1=C(CCOP(O)(=O)OP(O)(O)=O)SC=[N+]1CC1=C(N)N=C(C)N=C1 CC1=C(CCOP(O)(=O)OP(O)(O)=O)SC=[N+]1CC1=C(N)N=C(C)N=C1 is A thiamine phosphate that is thiamine(1+) in which the hydroxy group has been replaced by a diphosphate group. It is the active form of vitamin B1 and an essential cofactor for enzymes in key metabolic pathways. It has the role of cofactor . It has the role of fundamental metabolite . It is a conjugate acid of thiamine(1+) diphosphate(1-) . It is also related to or classified as thiamine phosphate , vitamin B1 .
The molecule CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3=CC=NC=C3)C)OC)C CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3=CC=NC=C3)C)OC)C is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [NH3+][C@@H](CCC(=O)N[C@@H](CSC1=CC(=CC=C1O)O)C(=O)NCC(=O)[O-])C(=O)[O-] [NH3+][C@@H](CCC(=O)N[C@@H](CSC1=CC(=CC=C1O)O)C(=O)NCC(=O)[O-])C(=O)[O-] is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the amino group of 2-(glutathion-S-yl)hydroquinone; major species at pH 7.3. It is also related to or classified as S-substituted glutathione(1-)  .
The molecule C1=CC=C(C(=C1)C(=O)CC(=O)C(=O)[O-])N is the conjugate base of 4-(2-aminophenyl)-2,4-dioxobutanoic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 4-(2-aminophenyl)-2,4-dioxobutanoic acid.