anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C/C=C/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 trans,trans-2,3,4,5-tetradehydroacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of trans,trans-2,4-hexadienoyl-CoA; major species at pH 7.3. It is an acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a trans,trans-2,4-hexadienoyl-CoA.
The molecule O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(O)=O O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(O)=O is A 4-oxo monocarboxylic acid derived from quinic acid by oxidation of the hydroxy group at position 3 to the corresponding keto group. It has the role of Escherichia coli metabolite . Its functional parent is (-)-quinic acid . It is a conjugate acid of 3-dehydroquinate . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as 4-oxo monocarboxylic acid , 4-hydroxy monocarboxylic acid , 5-hydroxy monocarboxylic acid , 2-hydroxy monocarboxylic acid .
The molecule [H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]4[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]4O)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456(C[C@H]7O[C@H]([C@H](O)[C@@H]7O)n7cnc8c(N)ncnc78)N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O [H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]4[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]4O)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456(C[C@H]7O[C@H]([C@H](O)[C@@H]7O)n7cnc8c(N)ncnc78)N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O is the conjugate base of adenosylcobalamin 5'-phosphate, formed by loss of two protons from the 5'-phosphate group. It is also related to or classified as R-cob(III)alamin  . It is also related to or classified as organophosphate oxoanion .
The molecule O1C2=C(C(OC)=CC(O)=C2)C(=O)C=C1C3=CC=C(OC)C=C3 O1C2=C(C(OC)=CC(O)=C2)C(=O)C=C1C3=CC=C(OC)C=C3 is 7-hydroxy-5-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule CCCCCCCCCCCCCCCCCCCCCCCC(=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)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O is a glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/24:0). It has a role as a mouse metabolite. It derives from a tetracosanoic acid.
The molecule C1=CC=C(C=C1)C(=O)NCC(=O)NC(CCCCNCC(=O)O)C(=O)O is a lysine derivative in which the alpha-amino nitrogen of the amino acid has entered into amide formation with hippuric acid.
The molecule CCN(CC)CCOC1=CC2=C(C=C1)C3=C(C2=O)C=C(C=C3)OCCN(CC)CC is a member of the class of fluoren-9-ones that is 9H-fluoren-9-one which is substituted by a 2-(diethylamino)ethoxy group at positions 2 and 7. It is an interferon inducer and a selective alpha7 nicotinic acetylcholine receptor (alpha7 nAChR) agonist. Its hydrochloride salt is used as an antiviral drug. It has a role as an antiviral agent, an interferon inducer, an antineoplastic agent, an anti-inflammatory agent and a nicotinic acetylcholine receptor agonist. It is a member of fluoren-9-ones, a tertiary amino compound, an aromatic ether and a diether. It is a conjugate base of a tilorone(2+).
The molecule OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H]1O OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H]1O is A D-tagatofuranose with a beta-configuration at the anomeric center. It is also related to or classified as D-tagatofuranose  .
The molecule CC(=O)C([O-])=O CC(=O)C([O-])=O is A 2-oxo monocarboxylic acid anion that is the conjugate base of pyruvic acid, arising from deprotonation of the carboxy group. It has the role of cofactor . It has the role of fundamental metabolite . Its functional parent is propionate . It is also related to or classified as 2-oxo monocarboxylic acid anion  .
The molecule C[C@H](O)[C@@H](O)CC(=O)C([O-])=O C[C@H](O)[C@@H](O)CC(=O)C([O-])=O is 2-dehydro-3-deoxy-L-fuconate. Its functional parent is L-fuconate . It is also related to or classified as ketoaldonate  . It is also related to or classified as fuconates .
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]5[C@@H](C[C@H]7[C@@]6(CCC(=O)C7)C)O)O)C is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 3-oxocholoyl-CoA; major species at pH 7.3. It is a steroidal acyl-CoA(4-) and a 3-oxo bile acid CoA thioester(4-). It is a conjugate base of a 3-oxocholoyl-CoA.
The molecule CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O)O is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base and hydroxylation at C2 of the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0). It is a conjugate acid of an Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0)(2-).
The molecule C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O is a 2'-deoxycytidine phosphate having cytosine as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a 2'-deoxycytidine phosphate and a pyrimidine 2'-deoxyribonucleoside 5'-triphosphate. It is a conjugate acid of a dCTP(3-).
The molecule C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)C is a limonoid, an epoxide, a hexacyclic triterpenoid, a member of furans, an organic heterohexacyclic compound and a lactone. It has a role as a metabolite, an inhibitor and a volatile oil component.
The molecule OC[C@H]1OC(C[C@@H]1O)OP([O-])([O-])=O OC[C@H]1OC(C[C@@H]1O)OP([O-])([O-])=O is dianion of 2-deoxy-D-ribofuranose 1-phosphate. It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .
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)C4=CC=CC=C4F 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)C4=CC=CC=C4F is N-[(4S,7S,8S)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-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 O1[C@@H]([C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO O1[C@@H]([C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO is A D-mannofuranose in which the carbon bearing the anomeric hydroxy group has alpha configuration. It is also related to or classified as D-mannofuranose  .
The molecule CC(C)NC(=S)NC(=O)C1=CC(=C(C=C1)OC)Br CC(C)NC(=S)NC(=O)C1=CC(=C(C=C1)OC)Br is 3-bromo-4-methoxy-N-[(propan-2-ylamino)-sulfanylidenemethyl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)CO)O)O is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose, alpha-D-galactopyranose and beta-D-galactopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-D-Galp-(1->4)-beta-D-Galp.
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)CC(=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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z,17Z,20Z,23Z)-3-oxohexacosahexaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of an (8Z,11Z,14Z,17Z,20Z,23Z)-3-oxohexacosahexaenoyl-CoA(4-).
The molecule CC(C)=CCc1cc(CC(=O)C([O-])=O)ccc1O CC(C)=CCc1cc(CC(=O)C([O-])=O)ccc1O is A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-dimethylallyl-4-hydroxyphenylpyruvic acid. Its functional parent is pyruvate . It is also related to or classified as 2-oxo monocarboxylic acid anion  .
The molecule OS(=O)(=O)OOS(O)(=O)=O OS(=O)(=O)OOS(O)(=O)=O is peroxydisulfuric acid. It is a conjugate acid of peroxydisulfate . It is also related to or classified as sulfur oxoacid .
The molecule C(CC[NH2+]CC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O)C[C@@H](C(=O)[O-])[NH3+] is an amino-acid cation comprising fructosyllysine having a deprotonated carboxy group and both amino groups protonated; major species at pH 7.3. It is a conjugate acid of a fructosyllysine.
The molecule CC1CC(C=C2C1(CC(CC2)C(=C)C)C)O is a carbobicyclic compound that is 2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol which carries a methyl, methyl and prop-1-en-2-yl groups at positions 4, 4a, and 6, respectively. It is an eremophilane sesquiterpenoid, an olefinic compound, a secondary allylic alcohol and a member of octahydronaphthalenes.
The molecule CC[C@@](C)([H])[C@](CO[C@](CC1=CC=CC=C1)([H])/C(=N/[C@](CCS(C)(=O)=O)([H])C(=O)OC(C)C)/O)([H])NC[C@@](CS)([H])N CC[C@@](C)([H])[C@](CO[C@](CC1=CC=CC=C1)([H])/C(=N/[C@](CCS(C)(=O)=O)([H])C(=O)OC(C)C)/O)([H])NC[C@@](CS)([H])N is L-744832. It has the role of EC 2.5.1.21 (squalene synthase) inhibitor . It is also related to or classified as organic molecular entity .
The molecule C(=N)N is the smallest member of the class of carboxamidines being formic acid with the O and OH groups from the carboxy function replaced by NH and NH2 groups respectively. The parent of the class of formamidines. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a carboxamidine, a member of formamidines and a one-carbon compound. It derives from a formic acid.
The molecule [O-]C(=O)c1ccccc1Cl [O-]C(=O)c1ccccc1Cl is A chlorobenzoate carrying the chloro group at position 2. It has the role of plant metabolite .  It is also related to or classified as 2-halobenzoate  . It is also related to or classified as chlorobenzoate .
The molecule C1=C(C=C(C2=C1C(=O)C3=CC4=C([C@@H]([C@H](O4)O)CCO)C(=C3C2=O)[O-])O)O is a phenolate anion obtained by deprotonation of the 8-hydroxy group of (2S-3S)-versiconal hemiacetal. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (2S-3S)-versiconal hemiacetal.
The molecule [H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21 [H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21 is A 17-oxo steroid that is estra-1,3,5(10)-triene substituted by an hydroxy group at position 3 and an oxo group at position 17. It has the role of antineoplastic agent . It has the role of estrogen . It has the role of bone density conservation agent . It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as phenolic steroid  . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as phenols  . It is also related to or classified as 3-hydroxy steroid .
The molecule C[N+](=O)[O-] is a primary nitroalkane that is methane in which one of the hydrogens is replace by a nitro group. A polar solvent (b.p. 101 ℃), it is an important starting material in organic synthesis. It is also used as a fuel for rockets and radio-controlled models. It has a role as an EC 4.3.1.3 (histidine ammonia-lyase) inhibitor, a polar aprotic solvent and an explosive. It is a primary nitroalkane and a volatile organic compound.
The molecule CCC1=NN=C(S1)NC(=O)C2=CC=C(O2)C3=CC=C(C=C3)Cl CCC1=NN=C(S1)NC(=O)C2=CC=C(O2)C3=CC=C(C=C3)Cl is 5-(4-chlorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-furancarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .
The molecule CC1=C2C=CCC(C2=CC=C1)(C)C is an ortho-fused bicyclic hydrocarbon that is 1,2-dihydronaphthalene substituted by methyl groups at positions 1, 1 and 5 respectively. It has a role as a metabolite. It is an ortho-fused bicyclic hydrocarbon and a member of dihydronaphthalenes. It derives from a hydride of a 1,2-dihydronaphthalene.
The molecule COC=1C=C(C=C(C1O)OC)[C@@]2(C3=CC4=C(C=C3[C@@]([C@]5(COC([C@@]52[H])=O)[H])([H])\N=C(\CNCCCNCCCCNCCCN)/O)OCO4)[H] COC=1C=C(C=C(C1O)OC)[C@@]2(C3=CC4=C(C=C3[C@@]([C@]5(COC([C@@]52[H])=O)[H])([H])\N=C(\CNCCCNCCCCNCCCN)/O)OCO4)[H] is F-14512. It has the role of topoisomerase II inhibitor . It has the role of antineoplastic agent . It is also related to or classified as organic molecular entity .
The molecule CC[N+](=C1C=CC2=C(C=C(OC2=C1)C(C)(C)C)/C=C/C=C/3\\C(C4=C(N3CCCCCC(=O)O)C=CC(=C4)S(=O)(=O)[O-])(C)C)CCCS(=O)(=O)[O-] is an anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end. It has a role as a fluorochrome.
The molecule O=C1C2=C(OC(=C1)C3=CC=C(OC)C=C3)O[C@@]4(CC[C@@]5([C@]6(C4C2)CO[C@@](C5(C)C)(O)CC6)O)C O=C1C2=C(OC(=C1)C3=CC=C(OC)C=C3)O[C@@]4(CC[C@@]5([C@]6(C4C2)CO[C@@](C5(C)C)(O)CC6)O)C is Yaminterritrem B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OC(=O)CCCCCCCCCCCCCCC is a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate)(7-).
The molecule O=C1C2=C3OC(=CC(C3=C(C(O)(C(=O)OC)[C@H]4O[C@H]([C@@H](O)[C@H]([C@H]4O)OC)C)C=C2C(=O)C=5C1=C(O)C(=CC5)[C@H]6O[C@H]([C@@H](O[C@@H]7O[C@@H]([C@H](O)[C@H](C7)OC)C)[C@@](C6)(N(C)C)C)C)=O)C8(OC8C)C O=C1C2=C3OC(=CC(C3=C(C(O)(C(=O)OC)[C@H]4O[C@H]([C@@H](O)[C@H]([C@H]4O)OC)C)C=C2C(=O)C=5C1=C(O)C(=CC5)[C@H]6O[C@H]([C@@H](O[C@@H]7O[C@@H]([C@H](O)[C@H](C7)OC)C)[C@@](C6)(N(C)C)C)C)=O)C8(OC8C)C is Altromycin B. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3 C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3 is N-[(5S,6R,9R)-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]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC is a triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as tetradecanoyl, hexadecanoyl and octadecanoyl respectively. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 48:0.
The molecule [H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](CCO)CC[C@@]21[H] [H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](CCO)CC[C@@]21[H] is pregnan-21-ol.  It is also related to or classified as C21-steroid  . It is also related to or classified as 21-hydroxy steroid .
The molecule CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)N is a tripeptide composed of L-leucine, L-valine and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-valine and a L-aspartic acid.
The molecule C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5O)C(=O)O)OC2=O is a C19-gibberellin, initially identified in Pyrus communis. It differs from gibberellin A1 in the absence of OH groups at C-2 and -7 and the presence of a beta-OH at C-9 (all gibbane numbering). It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone.
The molecule C[C@H]\\1C/C=C/[C@H]2C3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)CCC(=O)C(=O)/C(=C1)/C)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C is a cytochalasan alkaloid found in Chaetomium globosum and Chaetomium subaffine. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, an epoxide, a member of indoles and a macrocycle.
The molecule CC/C=C\\C/C=C\\C[C@@H](/C=C/CCCCCCC(=O)O)OO is a lipid hydroperoxide, obtained by the formal substitution of a hydrogen at position 10 of (8E,12Z,15Z)-octadeca-10,12,15-trienoic acid by a hydroperoxy group (the 10S stereoisomer). It is a lipid hydroperoxide and a monocarboxylic acid. It is a conjugate acid of an (8E,10S,12Z,15Z)-10-hydroperoxyoctadec-8,12,15-trienoate.
The molecule [C@H]1([C@](O[C@@H]([C@H]1O)CO)(CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)O)O [C@H]1([C@](O[C@@H]([C@H]1O)CO)(CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)O)O is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of sucrose 6(G)-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .
The molecule CC1(C)COC(=O)C1=O CC1(C)COC(=O)C1=O is 2-dehydropantolactone. Its functional parent is pantoic acid . It is also related to or classified as tetrahydrofurandione .
The molecule CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)C(=O)OC is the 16-methoxy derivative of tabersonine. It is a monoterpenoid indole alkaloid, an organic heteropentacyclic compound, a methyl ester and a tertiary amino compound. It derives from a tabersonine. It is a conjugate base of a 16-methoxytabersoninium(1+).
The molecule C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3 C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3 is 2-methoxy-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-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 O.O.O.O.O.[O-]S(=O)(=O)[O-].[Cu+2] is the pentahydrate of copper(2+) sulfate. A bright blue crystalline solid. It is a hydrate and a metal sulfate. It contains a copper(II) sulfate.
The molecule CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\\2/C3=C(C=CC(=C3)F)NC2=O)C is a member of pyrroles and a monocarboxylic acid amide. It has a role as an angiogenesis inhibitor, an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, a vascular endothelial growth factor receptor antagonist, an immunomodulator and a neuroprotective agent. It derives from a 3-methyleneoxindole.
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)C4=CC=C(O4)O)O is the S-(5-hydroxy-2-furoyl) derivative of coenzyme A. It derives from a 2-furoyl-CoA. It is a conjugate acid of a 5-hydroxy-2-furoyl-CoA(5-).
The molecule C(=O)([C@@H](NC(=O)[H])CCSC)N[C@H](C(=O)O)CCSC C(=O)([C@@H](NC(=O)[H])CCSC)N[C@H](C(=O)O)CCSC is A dipeptide that is L-methionyl-L-methionine (Met-Met) in which the nitrogen of the N-terminal amino group has been converted into the corresponding formamide. It has the role of Mycoplasma genitalium metabolite . Its functional parent is Met-Met .  It is also related to or classified as dipeptide  . It is also related to or classified as formamides .
The molecule C(CCNCCCCN)C[C@@H](C(=O)O)N is an L-lysine derivative in which the N(6) of the lysine is substituted with a 4-aminobutyl group. It has a role as a human metabolite. It is a non-proteinogenic L-alpha-amino acid and a L-lysine derivative. It derives from a hypusine.
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(C)C(CC[C@]([C@@]4([C@]5(CC[C@@]6([C@]7(CC[C@H](C[C@]7(C[C@H]([C@]6([C@@]5(CC4)[H])[H])O)[H])O)C)[H])C)[H])(C)[H])=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(C)C(CC[C@]([C@@]4([C@]5(CC[C@@]6([C@]7(CC[C@H](C[C@]7(C[C@H]([C@]6([C@@]5(CC4)[H])[H])O)[H])O)C)[H])C)[H])(C)[H])=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is an acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate OH groups of 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-)  .
The molecule CCC(C)C(=O)O[C@@H]1C[C@@H]2[C@@]([C@H](C[C@H]([C@@]23[C@H](O[C@H](C3=C1)OC(=O)C)OC(=O)C)O)C)(C)C/C=C(\\C)/C=C is a diterpenoid of the clerodane group isolated from the leaves and twigs of Casearia membranacea. It exhibits significant cytotoxicity against human prostrate (PC-3) cancer cells. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, an acetate ester, a cyclic ether, an organic heterotricyclic compound and a secondary alcohol.
The molecule OP([O-])([O-])=[Se] OP([O-])([O-])=[Se] is dianionic form of selenophosphoric acid. It is also related to or classified as phosphorus oxoanion , divalent inorganic anion .
The molecule CC1=CC(=C(C=C1)SC2=CC=CC=C2N3CCNCC3)C.Br is a hydrobromide obtained by combining vortioxetine with one molar equivalent of hydrobromic acid. Used for treatment of major depressive disorder. It has a role as an antidepressant, an anxiolytic drug, a serotonergic antagonist and a serotonergic agonist. It contains a vortioxetine(1+).
The molecule C(=O)([C@@H](N)CCSC)N[C@H](C(=O)O)CCSC C(=O)([C@@H](N)CCSC)N[C@H](C(=O)O)CCSC is A dipeptide formed from two L-methionine residues. It has the role of Mycoplasma genitalium metabolite . Its functional parent is L-methionine . It is also related to or classified as dipeptide  .
The molecule OCCS([O-])(=O)=O OCCS([O-])(=O)=O is the alkanesulfonate that is the anion formed from isethionic acid by loss of a proton from the sulfo group; major microspecies at pH 7.3. It is also related to or classified as 1,1-diunsubstituted alkanesulfonate  .
The molecule CC1=C(C2=CC=CC=C2C(=C1SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)O is a glutathione conjugate in which the mercapto hydrogen of glutathione has been replaced by a 1,4-dihydroxy-3-methylnaphthalen-2-yl group It is an aryl sulfide, a member of naphthalenediols and a glutathione conjugate. It derives from a menadiol. It is a conjugate acid of a S-(1,4-dihydroxy-3-methylnaphthalen-2-yl)glutathione(1-).
The molecule O([C@@H]1[C@@H](O)[C@@H](OC1O)[C@H](O)CO)[C@@H]2O[C@H]([C@H](O)[C@H]2O)[C@H](O)CO O([C@@H]1[C@@H](O)[C@@H](OC1O)[C@H](O)CO)[C@@H]2O[C@H]([C@H](O)[C@H]2O)[C@H](O)CO is A glycosylgalactose consisting of a beta-D-galactofuranose residue and a D-galactofuranose residue joined in sequence by a (1->2) glycosidic bond. Its functional parent is D-galactofuranose . Its functional parent is beta-D-galactofuranose . It is also related to or classified as glycosylgalactose .
The molecule OC[C@H]1OC(=O)C[C@@H]1O OC[C@H]1OC(=O)C[C@@H]1O is 2-deoxy-D-ribono-1,4-lactone. It has the role of metabolite . Its functional parent is D-ribonic acid . It is also related to or classified as ribonolactone .
The molecule C(C(C(=O)O)OP(=O)(O)O)OP(=O)(O)O is a bisphosphoglyceric acid that is glyceric acid carrying two phospho substituents at positions 2 and 3. It has a role as a human metabolite. It is a tetronic acid derivative and a bisphosphoglyceric acid. It derives from a glyceric acid. It is a conjugate acid of a 2,3-bisphosphoglycerate.