anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)C C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)C is N-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC/C=C\\C[C@H](/C=C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCC(=O)O)O)O)O is a member of the class of resolvins that is (5Z,7E,9E,13Z,15E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 4, 11 and 17 (the 4S,11R,17R-stereoisomer) It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a secondary allylic alcohol, a triol and a hydroxy polyunsaturated fatty acid.
The molecule Cc1cc(=O)c2c(O)cc([O-])cc2o1 Cc1cc(=O)c2c(O)cc([O-])cc2o1 is A phenolate anion obtained by deprotonation of the 7-hydroxy group of noreugenin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of plant metabolite . It is also related to or classified as phenolate anion .
The molecule CCCCCCCCCCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@H]4O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]5O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]4[C@@H]3O)[C@H](OC(=O)CCCCCCCCCCC)[C@@H]2O)[C@H](OC(=O)\C=C\c2ccccc2)[C@@H]1O CCCCCCCCCCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@H]4O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]5O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]4[C@@H]3O)[C@H](OC(=O)CCCCCCCCCCC)[C@@H]2O)[C@H](OC(=O)\C=C\c2ccccc2)[C@@H]1O is A resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. It has been isolated from Ipomoea batatas. It has the role of metabolite . Its functional parent is trans-cinnamic acid . Its functional parent is jalapinolic acid .     It is also related to or classified as dodecanoate ester  . It is also related to or classified as cinnamate ester , tetrasaccharide derivative , macrocyclic lactone , resin glycoside .
The molecule [H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C [H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C is A steroidal acyl-CoA(4-) that is the tetraanion of deoxycholoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has the role of human metabolite . It is also related to or classified as 3alpha-hydroxy bile acid CoA thioester(4-)  . It is also related to or classified as steroidal acyl-CoA(4-)  .
The molecule C1=CSC(=C1)C(=O)C2=C(C(=C(C=C2)OCC(=O)O)Cl)Cl is an aromatic ketone that is 2,3-dichlorophenoxyacetic acid in which the hydrogen at position 4 on the benzene ring is replaced by a thiophenecarbonyl group. A loop diuretic used to treat hypertension, it was withdrawn from the market in 1982 due to links with hepatitis. It has a role as a loop diuretic, an antihypertensive agent and a hepatotoxic agent. It is a member of thiophenes, an aromatic ketone, an aromatic ether, a monocarboxylic acid and a dichlorobenzene.
The molecule O=C(O)C1OC1C(=O)NC(C(=O)NCCCCNCCCN)C(CC)C O=C(O)C1OC1C(=O)NC(C(=O)NCCCCNCCCN)C(CC)C is Kojistatin A. It is also related to or classified as epoxide  . It is also related to or classified as carboxylic acid  .
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)C(=O)C 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)C(=O)C is 1-[(5R,6S,9R)-8-acetyl-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 CCC(C)CC/C=C(\\C)/C(=O)NC1=C[C@]([C@@H](CC1=O)O)(/C=C/C=C/C=C/C(=O)NC2=C(CCC2=O)O)O is a polyene antibiotic that is TMC-1A in which the 2,4-dimethyloct-2-enoyl group has been replaced by a (2E)-2,6-dimethyloct-2-enoyl group. TMC-1B is an antitumour antibiotic isolated from Streptomyces sp. A-230. It has a role as an antineoplastic agent and a bacterial metabolite. It is a tertiary alcohol, a secondary alcohol, a polyene antibiotic, an enol, a cyclic ketone, an enone, an enamide and a secondary carboxamide.
The molecule C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@H]5C4=C[C@@H](C67[C@]5(CC[C@@]6([C@](OC7=O)(C)C(=O)CCC(C)(C)O)O)C)O)C)OS(=O)(=O)[O-])O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)OC)O)O.[Na+] is an organic sodium salt that is a monosodium salt of holothurin A3 acid. Isolated from Holothuria scabra, it exhibits cytotoxic activity against human carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It contains a holothurin A3(1-).
The molecule COc1ccc(cc1)[C@@H]1CC(=O)c2c(O)c(C)c(O)c(C)c2O1 COc1ccc(cc1)[C@@H]1CC(=O)c2c(O)c(C)c(O)c(C)c2O1 is A dihydroxyflavanone that is (2S)-flavanone with hydroxy groups at positions 5 and 7, methyl groups at positions 6 and 8 and a methoxy group at position 4'. It has the role of radical scavenger . It has the role of plant metabolite . Its functional parent is (2S)-flavanone . It is also related to or classified as 4'-methoxyflavanones  . It is also related to or classified as monomethoxyflavanone , dihydroxyflavanone .
The molecule O1[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)C O1[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)C is Isosakuranetin 7-O-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule CCCCCCCCCCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@H]4O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]5O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]4[C@@H]3O)[C@H](O)[C@@H]2OC(=O)CCCCCCCCC)[C@H](OC(=O)\C=C\c2ccccc2)[C@@H]1O CCCCCCCCCCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@H]4O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]5O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]4[C@@H]3O)[C@H](O)[C@@H]2OC(=O)CCCCCCCCC)[C@H](OC(=O)\C=C\c2ccccc2)[C@@H]1O is A  resin glycoside that is the  tetrasaccharide derivative of jalapinolic acid. Isolated from Ipomoea batatas, it exhibits inhibitory activity against COX-1 and COX-2. It has the role of metabolite . It has the role of cyclooxygenase 2 inhibitor . It has the role of cyclooxygenase 1 inhibitor . Its functional parent is trans-cinnamic acid . Its functional parent is jalapinolic acid .     It is also related to or classified as decanoate ester  . It is also related to or classified as dodecanoate ester  . It is also related to or classified as cinnamate ester , tetrasaccharide derivative , macrocyclic lactone , resin glycoside .
The molecule C([C@H]([C@@H]1[C@H]([C@@H]([C@@H](C(O1)OP(=O)(O)O)O)O)O)O)O is an aldoheptose phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a D-glycero-D-manno-heptose 1-phosphate(2-).
The molecule [H][C@@]12CC(=O)N1CCS2 [H][C@@]12CC(=O)N1CCS2 is compound comprising a beta-lactam ring fused to a saturated 5-membered ring containing one sulfur atom.  It is also related to or classified as penams  . It is also related to or classified as natural product fundamental parent .
The molecule OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.CCC(=O)C1=CC2=C(SC3=C(C=CC=C3)N2CCCN2CCN(CCO)CC2)C=C1 OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.CCC(=O)C1=CC2=C(SC3=C(C=CC=C3)N2CCCN2CCN(CCO)CC2)C=C1 is A maleate salt obtained by combining carphenazine with two molar equivalents of maleic acid. It has the role of phenothiazine antipsychotic drug . It has the role of dopaminergic antagonist . It has the role of antiemetic . It is also related to or classified as maleate salt .
The molecule CNCCC(C1=CC=CC=C1)OC2=CC=CC=C2OC is a secondary amino compound that is N-methyl-3-phenylpropan-1-amine substituted at position 3 by a 2-methoxyphenoxy group. It has a role as an antidepressant and an adrenergic uptake inhibitor. It is an aromatic ether and a secondary amino compound.
The molecule CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]\\4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\\7/[C@@]([C@@H](C(=N7)/C=C\\8/C([C@@H](C(=N8)/C(=C4\\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[CH2-][C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O.[Co] is a member of the class of cobalamins that is vitamin B12 in which the cyano group is replaced by a 5'-deoxyadenos-5'-yl moiety. It is one of the two metabolically active form of vitamin B12. It has a role as a coenzyme, a human metabolite, an Escherichia coli metabolite, a cofactor and a prosthetic group. It is a member of cobalamins and a corrinoid.
The molecule N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO is (3S)-3-[(2S)-2-amino-4-hydroxy-3-oxobutyl]pyrrolidin-2-one. It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as pyrrolidin-2-ones  .
The molecule C1=CC=C(C=C1)C2=CC=C(C=C2)CNC3=C(N=NC(=N3)C4=CC=CC=N4)C5=CC=CC=C5 is a member of the class of 1,2,4-triazines in which the triazine ring is substituted at positions 3, 5, and 6 by pyridin-2-yl, ([biphenyl]-4-ylmethyl)amin, and methyl groups, respectively. It is an activator of the hypoxia inducible factor (HIF) pathway. It has a role as a hypoxia-inducible factor pathway activator. It is a member of biphenyls, a member of 1,2,4-triazines, a secondary amino compound and a member of pyridines.
The molecule CN(C)CC(=O)N1CC2(C1)[C@@H]([C@@H](N2S(=O)(=O)C)CO)C3=CC=CC=C3 CN(C)CC(=O)N1CC2(C1)[C@@H]([C@@H](N2S(=O)(=O)C)CO)C3=CC=CC=C3 is 2-(dimethylamino)-1-[(2R,3R)-2-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule N1C(N=C(C=C1)C2C(C(=NC(N2)=O)N)N)=O N1C(N=C(C=C1)C2C(C(=NC(N2)=O)N)N)=O is A member of the class of pyrimidones that is 1,2-dihydropyrimidin-2-one in which the hydrogen at position 4 is replaced by a 5,6-diamino-2-oxo-2,3,4,5-tetrahydropyrimidin-4-yl group. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as ring assembly , pyrimidone , aminopyrimidine .
The molecule CC1=CC(=C(C=C1)C)OCC2=CC=CC=C2C(C(=O)NC)OC is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of {2-[(2,5-dimethylphenoxy)methyl]phenyl}(methoxy)acetic acid with the amino group of methylamine. It is a monocarboxylic acid amide and an aromatic ether.
The molecule CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC=C3[C@]12C)c1ccoc1 CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC=C3[C@]12C)c1ccoc1 is A tetracyclic triterpenoid that is 4,4,8-trimethylandrosta-1,14-diene substituted by an oxo group at position 3, an acetoxy group at position 7 and a furan-3-yl group at position 17. Isolated from Azadirachta indica, it exhibits antiplasmodial and antineoplastic activities. It has the role of antineoplastic agent . It has the role of antiplasmodial drug . It has the role of plant metabolite .     It is also related to or classified as acetate ester  . It is also related to or classified as furans , tetracyclic triterpenoid , cyclic terpene ketone , limonoid .
The molecule C(CCCCCCC(C)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-] C(CCCCCCC(C)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-] is A sphingomyelin 34:1 obtained by formal condensation of the carboxy group of heptadecanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is heptadecanoic acid . Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as sphingomyelin 34:1  .
The molecule O1C=2C(=C(OC)C(OC)=C(OC)C2)C(=O)C(OC)=C1C=3C(OC)=CC(OC)=C(OC)C3 O1C=2C(=C(OC)C(OC)=C(OC)C2)C(=O)C(OC)=C1C=3C(OC)=CC(OC)=C(OC)C3 is Benthamitin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule [H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC(=C)C(C)C(=O)OC [H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC(=C)C(C)C(=O)OC is methyl 4alpha-methylergost-8,24(28)-diene-3,11-dion-26-oate. It has the role of metabolite . It is also related to or classified as ergostanoid .
The molecule C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H](CO)O)O)O is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of CDP-glycerol; major species at pH 7.3. It is a conjugate base of a (2R)-CDP-glycerol.
The molecule C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(\\C)/C(=O)O is a monocarboxylic acid that is 2-methylprop-2-enoic acid which is substituted at position 3 by a 3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl group. A bicyclic sesquiterpenoid constituent of the essential oil of the Valerian plant. It has a role as a sedative, a GABA modulator, a plant metabolite and a volatile oil component. It is a sesquiterpenoid, a carbobicyclic compound and a monocarboxylic acid. It is a conjugate acid of a valerenate.
The molecule CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)/C)/C)/C)C is dianion arising from deprotonation of the diphosphate OH groups of CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol. It is a conjugate base of a CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol.
The molecule CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS(O)(=O)=O)=CC1(C)C)c1cc(ccc1C(O)=O)C(=O)ON1C(=O)CCC1=O CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)c5cc4=C(c3cc2C(CS(O)(=O)=O)=CC1(C)C)c1cc(ccc1C(O)=O)C(=O)ON1C(=O)CCC1=O is the 6-succinimidyloxycarbonyl isomer of Alexa Fluor 594. It is also related to or classified as Alexa Fluor 594 .
The molecule COc1ccc(cc1)-c1cc(=O)c2c(O)c(OC)c(O)cc2o1 COc1ccc(cc1)-c1cc(=O)c2c(O)c(OC)c(O)cc2o1 is A dimethoxyflavone that is the 6,4'-dimethyl ether derivative of  scutellarein. It has the role of plant metabolite . Its functional parent is scutellarein . It is also related to or classified as dimethoxyflavone , dihydroxyflavone .
The molecule CN1C2=CC=CC=C2SC1=NNC(=O)C3=CC=CC=C3Br CN1C2=CC=CC=C2SC1=NNC(=O)C3=CC=CC=C3Br is 2-bromo-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule CCC[C@@H]1CC(=O)N(C1)[C@@H](CC)C(=O)N is a non-proteinogenic amino acid derivative that is butanamide in which the pro-S hydrogen at position 2 is replaced by a (4R)-2-oxo-4-propylpyrrolidin-1-yl. Used for treatment of partial onset seizures related to epilepsy. It has a role as an anticonvulsant. It is a gamma-lactam and a non-proteinogenic amino acid derivative. It derives from a L-alpha-aminobutyric acid.
The molecule C1CCNC(C1)C(=O)O is a piperidinemonocarboxylic acid in which the carboxy group is located at position C-2. It is a conjugate acid of a pipecolate.
The molecule CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@H]4C5=CC(=C(C=C5CCN4)O)O)OC)OC is a pyridoisoquinoline consisting of (1'beta)-emetan substituted by hydroxy groups at positions 6' and 7' and methoxy groups at positions 10 and 11. It is isolated from Psychotria klugii and exhibits antileishmanial activity. It has a role as a metabolite and an antileishmanial agent. It is an isoquinoline alkaloid, a member of isoquinolines, an aromatic ether, a polyphenol and a pyridoisoquinoline.
The molecule O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OCC(C(=O)C3C=C2)C4=CC=C(OC)C=C4)CO O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OCC(C(=O)C3C=C2)C4=CC=C(OC)C=C4)CO is Dihydroformononetin 7-O-glucoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .
The molecule [H][C@@]12CC=C3C(=CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)\C=C\[C@H](C)C(C)C)[C@@]1(C)CC[C@H](O)C2 [H][C@@]12CC=C3C(=CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)\C=C\[C@H](C)C(C)C)[C@@]1(C)CC[C@H](O)C2 is Ergosterol D. It has the role of metabolite . It is also related to or classified as ergostanoid .
The molecule CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC is a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl substituent is specified as oleoyl. It is a conjugate base of a 1-oleoyl-2-arachidonoyl-sn-glycero-3-phosphate.
The molecule COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CC[NH+]3C[C@@]4(C=C)O)O is an organic cation that is the conjugate acid of 3-hydroxyquinine, formed via protonation of the tertiary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 3-hydroxyquinine.
The molecule C1CC(C=C1)CCCCCCCCCCC(=O)O is a cyclopentenyl fatty acid consisting of undecanoic acid having a cyclopent-2-enyl group at the 11-position. It is a cyclopentenyl fatty acid, a monounsaturated fatty acid and a long-chain fatty acid.
The molecule CC(C)CCCCCCCCCCC/C=C/C(=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 2,3-trans-enoyl CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (E)-isoheptadec-2-enoyl-CoA. It is a conjugate base of an (E)-isoheptadec-2-enoyl-CoA.
The molecule [H]C(C=C([H])C(O)=O)=CC([O-])=O [H]C(C=C([H])C(O)=O)=CC([O-])=O is 5-carboxypenta-2,4-dienoate. It is a conjugate acid of muconate . It is also related to or classified as dicarboxylic acid monoanion .
The molecule OC(CCC([O-])=O)C([O-])=O OC(CCC([O-])=O)C([O-])=O is A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 2-hydroxyglutaric acid. Its functional parent is glutarate(2-) .  It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as 2-hydroxyglutarate .
The molecule [H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C(O)=O)C(C)C [H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C(O)=O)C(C)C is an abietane diterpenoid that is abieta-7,13-diene substituted by a carboxy group at position 18. It has the role of plant metabolite . It is a conjugate acid of abietate . It is also related to or classified as monocarboxylic acid , abietane diterpenoid .
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)\C=C/CCC(O)=O 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)\C=C/CCC(O)=O is A cis-2-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the enoic carboxy group of (Z)-hex-2-enedioic acid. Its functional parent is 2-hexenedioic acid . It is a conjugate acid of (Z)-2,3-dehydroadipyl-CoA(5-) .  It is also related to or classified as cis-2-enoyl-CoA  . It is also related to or classified as monounsaturated fatty acyl-CoA .
The molecule O=C(ON=C1OC(CO)C(O)C(O)C1NC(=O)C)NC=2C=CC=CC2 O=C(ON=C1OC(CO)C(O)C(O)C1NC(=O)C)NC=2C=CC=CC2 is the (Z)-isomer of PUGNAc. It has the role of EC 3.2.1.52 (beta-N-acetylhexosaminidase) inhibitor . It has the role of cardioprotective agent . It is also related to or classified as PUGNAc  .
The molecule CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC is a long-chain alkane consisting of an unbranched chain of 44 carbon atoms. It has a role as a human metabolite.
The molecule C1CCC(CC1)NC(=O)N2CC3(C2)[C@H]([C@H](N3CC4CCCC4)CO)C5=CC=CC=C5 C1CCC(CC1)NC(=O)N2CC3(C2)[C@H]([C@H](N3CC4CCCC4)CO)C5=CC=CC=C5 is (2S,3S)-N-cyclohexyl-1-(cyclopentylmethyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CC1=CC(=C(C=C1)C(C)C)OS(=O)(=O)[O-] is a phenyl sulfate oxoanion that is the conjugate base of thymol sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It derives from a thymol. It is a conjugate base of a thymol sulfate.
The molecule O1C(C=2C(OC)=C(OC)C(OC)=C(OC)C2)=CC(=O)C=3C1=CC(OC)=C(OC)C3OC O1C(C=2C(OC)=C(OC)C(OC)=C(OC)C2)=CC(=O)C=3C1=CC(OC)=C(OC)C3OC is Agehoustin B. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule [H][C@@]1(CC[C@@]2([H])C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@]1([H])CC3=O)[C@H](C)CCC(=C)C(C)C(=O)OC [H][C@@]1(CC[C@@]2([H])C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@]1([H])CC3=O)[C@H](C)CCC(=C)C(C)C(=O)OC is methyl antcinate H. It has the role of metabolite . It is also related to or classified as cholanoid .
The molecule C1[C@H]2C(=O)N[C@@H](CC3=CC(=C(C=C3)O)C4=C(C=CC1=C4)O)C(=O)N2 is an organic heterotetracyclic compound obtained via intramolecular oxidative aromatic coupling of cyclo(L-tyrosyl-L-tyrosyl). It has a role as a metabolite. It is a polyphenol, an organic heterotetracyclic compound and a member of 2,5-diketopiperazines. It derives from a cyclo(L-tyrosyl-L-tyrosyl).
The molecule O1[C@@H](OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](O)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H](O)[C@H]1CO O1[C@@H](OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](O)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H](O)[C@H]1CO is an amino disaccharide consisting of a 2-acetamido-2-deoxy-beta-D-galactopyranose residue and a 2-acetamido-2-deoxy-alpha-D-galactopyranose residue joined in sequence by a (1->6) glycosidic bond. Its functional parent is N-acetyl-beta-D-galactosamine . Its functional parent is N-acetyl-alpha-D-galactosamine . It is also related to or classified as acetamides , amino disaccharide , glycosylgalactose derivative .
The molecule CCCCCC(/C=C/C=C\\CCCCCCCC(=O)O)O is a HODE that consists of 9Z,11E-octadecadienoic acid carrying a 13-hydroxy substituent. It has a role as a metabolite. It is a conjugate acid of a 13-HODE(1-).
The molecule CC1CC(NC1=O)C2=C(C=C(C3=C2OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O is a tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 7 and 4' and a 4-methyl-5-oxopyrrolidin-2-yl group at position 8. It has a role as a plant metabolite. It is a tetrahydroxyflavone, a member of pyrrolidin-2-ones and a 7-hydroxyflavonol.
The molecule CC1=C(CCC([O-])=O)C2=[N+]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N+]5[Fe-]3(n14)n1c(=C6)c(C)c(CCC([O-])=O)c1=C2 CC1=C(CCC([O-])=O)C2=[N+]3C1=Cc1c(C)c(C=C)c4C=C5C(C)=C(C=C)C6=[N+]5[Fe-]3(n14)n1c(=C6)c(C)c(CCC([O-])=O)c1=C2 is ferriheme b carrying an overall charge of -1, caused by loss of a proton from each of the two carboxy groups. It is also related to or classified as heme b  .
The molecule CN[C@@H](Cc1c[nH]c2cccc(CC=C(C)C)c12)C(O)=O CN[C@@H](Cc1c[nH]c2cccc(CC=C(C)C)c12)C(O)=O is A methy-amino acid that is L-tryptophan substituted at the N(alpha)-position by a methyl group and at the 4-position by a 3-methylbut-2-enyl group. It is also related to or classified as N-methyl-L-alpha-amino acid , L-tryptophan derivative .
The molecule [C@@H]1(N2C=3N=C(NC(=O)C3N=C2)N)OC(COP(OP(OP([O-])(=O)[O-])(=O)[O-])(=O)[O-])=C[C@H]1O [C@@H]1(N2C=3N=C(NC(=O)C3N=C2)N)OC(COP(OP(OP([O-])(=O)[O-])(=O)[O-])(=O)[O-])=C[C@H]1O is A modified GTP nucleotide lacks a hydroxyl group at the 3' carbon of the ribose moiety; major microspecies at pH 7.3. Its functional parent is GTP(4-) . It is also related to or classified as organophosphate oxoanion .
The molecule C[C@@H](N)[C@@H](O)C1=CC=CC=C1 C[C@@H](N)[C@@H](O)C1=CC=CC=C1 is an amphetamine that is propylbenzene substituted by a hydroxy group at position 1 and by an amino group at position 2 (the 1S,2R-stereoisomer). It is also related to or classified as amphetamines , phenethylamine alkaloid .