anonymous041/ChEBI-Augmented huggingface dataset:
The molecule Oc1ccc2c(c1)oc(-c1ccc(O)c(O)c1)c([O-])c2=O Oc1ccc2c(c1)oc(-c1ccc(O)c(O)c1)c([O-])c2=O is A flavonoid oxoanion that is the conjugate base of fisetin. It is also related to or classified as flavonoid oxoanion .
The molecule [H][C@@]12CCC[C@H](C)[C@@]1(C)[C@H](OC(=O)[C@](C)(N)CC)c1c(C)coc1C2=O [H][C@@]12CCC[C@H](C)[C@@]1(C)[C@H](OC(=O)[C@](C)(N)CC)c1c(C)coc1C2=O is (R)-((4S,4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan-4-yl) 2-amino-2-methylbutanoate. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .
The molecule CCCCC/C=C\\C/C=C\\C[C@H]1[C@H](O1)C/C=C\\CCCC(=O)O is an 8,9-EET in which the epoxy moiety has 8R,9S-configuration. It has a role as a human xenobiotic metabolite, a marine xenobiotic metabolite, a rat metabolite and a mouse metabolite. It is a conjugate acid of an (8R,9S)-EET(1-). It is an enantiomer of an (8S,9R)-EET.
The molecule C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)CC4=CC=CC=N4)[C@H](C)CO C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)CC4=CC=CC=N4)[C@H](C)CO is 4-[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .
The molecule COC1=CC(=C(C=C1)[C@@H]2COC3=C(C2O)C=CC(=C3)O)O is a 7,2'-dihydroxy-4'-methoxyisoflavanol that has R configuration at position 3. It is an aromatic ether, a secondary alcohol, a member of hydroxyisoflavans, a methoxyisoflavan and a 7,2'-dihydroxy-4'-methoxyisoflavanol. It is a conjugate base of a (3R)-7,2'-dihydroxy-4'-methoxyisoflavanol 4-oxonium cation. It derives from a hydride of a (R)-isoflavan.
The molecule C[C@@H]1CCCC2=CC[C@H](C[C@]12C)C(=C)C is a sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene substituted by methyl groups at positions 4 and 4a and a prop-1-en-2-yl group at position 6 (the 4R,4aR,6R-stereoisomer). It has a role as a plant metabolite. It is a sesquiterpene, a carbobicyclic compound and a member of octahydronaphthalenes.
The molecule C(=O)([O-])COC C(=O)([O-])COC is A monocarboxylic acid anion that is the conjugate base of methoxyacetic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion  .
The molecule C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N=CN2 is 4H-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position is substituted by chlorine and that at position 7 is substituted by a sulfonamide group. A diuretic, it is used for treatment of oedema and hypertension. It has a role as a diuretic and an antihypertensive agent.
The molecule [H][C@@]12CCC[C@H](C)[C@@]1(C)[C@H](OC(=O)C(C)C)c1c(C)coc1C2=O [H][C@@]12CCC[C@H](C)[C@@]1(C)[C@H](OC(=O)C(C)C)c1c(C)coc1C2=O is (4S,4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan-4-yl isobutyrate. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .
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,9R,10R)-12-[(2R)-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 C1=CC(=CC(=C1)F)C[C@@H](C(=O)O)N is a phenylalanine derivative that is L-phenylalanine in which the hydrogen at position 3 on the benzene ring is replaced by a fluoro group. It is a L-phenylalanine derivative, a non-proteinogenic L-alpha-amino acid and a member of monofluorobenzenes.
The molecule OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O is A ketoheptose phosphate consisting of sedoheptulose having a phosphate group at the 7-position. It is an intermediate metabolite in the pentose phosphate pathway. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is sedoheptulose . It is a conjugate acid of sedoheptulose 7-phosphate(2-) . It is also related to or classified as ketoheptose phosphate , sedoheptulose derivative .
The molecule CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])[O-])CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O[C@@]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])C(=O)[O-])OP(=O)([O-])[O-])OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O is (KDO)3-lipid IVA deprotonated at both phosphono groups and at the uronic acid carboxy groups. It is the major species at pH 7.3. It is a conjugate base of a (KDO)3-lipid IVA.
The molecule C1=CC(=CC=C1C[C@H](C(=O)[O-])N)[O-] is the D-enantiomer of tyrosinate(2-). It has a role as an Escherichia coli metabolite. It is a conjugate base of a D-tyrosinate(1-). It is an enantiomer of a L-tyrosinate(2-).
The molecule CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)COS(=O)(=O)[O-])OS(=O)(=O)[O-])O is a UDP-N-acetyl-D-galactosamine 4,6-bissulfate(4-) in which the anomeric centre of the galactosamine fragment has alpha-configuration It is a conjugate base of an UDP-N-acetyl-alpha-D-galactosamine 4,6-bissulfate.
The molecule CCCCCCCC\C=C/CCCCCCCC(=O)NCCO CCCCCCCC\C=C/CCCCCCCC(=O)NCCO is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of oleic acid. The monounsaturated analogue of the endocannabinoid anandamide. It has the role of geroprotector . It has the role of PPARalpha agonist . It has the role of EC 3.5.1.23 (ceramidase) inhibitor . Its functional parent is oleic acid . It is also related to or classified as N-acylethanolamine 18:1  . It is also related to or classified as N-(long-chain-acyl)ethanolamine  . It is also related to or classified as endocannabinoid .
The molecule CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC)[C@H](C[C@H]2C)OC CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC)[C@H](C[C@H]2C)OC is A macrolide lactam containing a 23-membered lactone ring, originally isolated from the fermentation broth of a Japanese soil sample that contained the bacteria Streptomyces tsukubaensis. It has the role of immunosuppressive agent . It has the role of bacterial metabolite . It is also related to or classified as macrolide lactam .
The molecule C[C@H]1[C@H](O)CCC2=CC(=O)[C@@H](C[C@]12C)C(\C)=C\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C[C@H]1[C@H](O)CCC2=CC(=O)[C@@H](C[C@]12C)C(\C)=C\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O is (3S,4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-((E)-1-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one. It has the role of metabolite . It is also related to or classified as terpene glycoside .
The molecule [Na+].C(=O)([O-])CO [Na+].C(=O)([O-])CO is an organic sodium salt comprising equal numbers of sodium and glycolate ions. It has the role of keratolytic drug . It is also related to or classified as organic sodium salt .
The molecule CC(COC(=O)C)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C is a hopanoid that is hopane substituted by an acetoxy group at position 29. It has a role as a plant metabolite. It is a hopanoid, an acetate ester and a pentacyclic triterpenoid.
The molecule CCCC(C)O is a secondary alcohol that is pentane substituted at position 2 by a hydroxy group. It has a role as a polar solvent and a metabolite. It is a secondary alcohol and a pentanol. It derives from a hydride of a pentane.
The molecule CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])[O-])O is dianion of 2'-deoxy-5-methyl-5'-cytidylic acid arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a 2'-deoxy-5-methyl-5'-cytidylic acid.
The molecule C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4 C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4 is N-[(3S,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C=1N=C(N=CC1)N2CC[NH+](CC2)CCCCN3C(CC4(CC3=O)CCCC4)=O C=1N=C(N=CC1)N2CC[NH+](CC2)CCCCN3C(CC4(CC3=O)CCCC4)=O is an ammonium ion resulting from the addition of a proton to the piperazine nitrogen that is not attached to the pyrimidinyl group. The major species at pH 7.3. It is a conjugate acid of buspirone . It is also related to or classified as ammonium ion derivative .
The molecule CC[C@H]1[C@H](O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-] is a docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a docosanoid anion. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoate.
The molecule O1C(OC[C@H]2OC(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 O1C(OC[C@H]2OC(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-D-glucopyranose residue and a 2-acetamido-2-deoxy-D-galactopyranose residue joined in sequence by a (1->6) glycosidic bond. Its functional parent is N-acetyl-D-galactosamine . It is also related to or classified as partially-defined glycan , acetamides , amino disaccharide , galactosamine oligosaccharide , glucosamine oligosaccharide .
The molecule C[C@H]1[C@@H](O)CCC2=CC(=O)[C@@H](C[C@]12C)C(\C)=C\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C[C@H]1[C@@H](O)CCC2=CC(=O)[C@@H](C[C@]12C)C(\C)=C\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O is (3S,4aR,5R,6S)-6-hydroxy-4a,5-dimethyl-3-((E)-1-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one. It has the role of metabolite . It is also related to or classified as terpene glycoside .
The molecule C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CNC C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CNC is 1-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)NC(=N4)N)N=C3SC5=CC=C(C=C5)Cl)O)OP(=O)(O1)O is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic GMP in which the hydrogen at position 2 on the purine fragment is replaced by a 4-chlorophenylthio group. It has a role as a protein kinase agonist. It is a 3',5'-cyclic purine nucleotide, a ribonucleotide, an aryl sulfide and an organochlorine compound. It derives from a 3',5'-cyclic GMP. It is a conjugate acid of an 8-(4-chlorophenylthio)-cGMP(1-).
The molecule C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)[NH3+])[NH3+] is an organic cation obtained by protonation of the primary amino groups of 3''-deamino-3''-hydroxykanamycin C. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a 3''-deamino-3''-hydroxykanamycin C.
The molecule Oc1ccc(cc1)C1(NC(=O)NC1=O)c1ccccc1 Oc1ccc(cc1)C1(NC(=O)NC1=O)c1ccccc1 is A imidazolidine-2,4-dione that consists of hydantoin bearing phenyl and 4-hydroxyphenyl substituents at position 5. It has the role of metabolite . Its functional parent is hydantoin .  It is also related to or classified as phenols  . It is also related to or classified as imidazolidine-2,4-dione .
The molecule C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CNC C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CNC is 4-chloro-N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O is a catechin with (2R,3R)-configuration. It has a role as an antioxidant. It is a polyphenol and a catechin. It is an enantiomer of a (+)-epicatechin.
The molecule [Na+].C1(=CC(NC(N1)=O)=O)C(=O)[O-] [Na+].C1(=CC(NC(N1)=O)=O)C(=O)[O-] is an organic sodium salt comprising equal numbers of sodium and orotate ions. 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 organic sodium salt .
The molecule C[C@H]1CC[C@@H](O)C2=CC(=O)[C@@H](C[C@]12C)C(\C)=C\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C[C@H]1CC[C@@H](O)C2=CC(=O)[C@@H](C[C@]12C)C(\C)=C\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O is (3S,4aR,5S,8R)-8-hydroxy-4a,5-dimethyl-3-((E)-1-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one. It has the role of metabolite . It is also related to or classified as terpene glycoside .
The molecule NC(=N)c1ccccc1 NC(=N)c1ccccc1 is A carboxamidine that is benzene carrying an amidino group. It has the role of serine protease inhibitor . Its functional parent is benzoic acid .  It is also related to or classified as carboxamidine  . It is also related to or classified as benzenes .
The molecule C1=CC(=C(C=C1Cl)Cl)C(CN2C=CN=C2)OCC3=C(SC=C3)Cl is a member of the class of imidazoles that comprises 2-(2,4-dichlorophenyl)ethylimidazole carrying an additional (2-chloro-3-thienyl)methoxy substituent at position 2. It is an ether, a member of imidazoles, a member of thiophenes and a dichlorobenzene.
The molecule COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)OC is a member of the class of furofurans that is tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-1,3-benzodioxole carrying an additional 3,4-dimethoxyphenyl substituent at position 4. It has a role as a plant metabolite. It is a furofuran, a lignan, a dimethoxybenzene and a member of benzodioxoles.
The molecule C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CNC C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CNC is 4-fluoro-N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CN1CCC=C(C1)C(=O)OC is a tetrahydropyridine that is 1,2,5,6-tetrahydropyridine with a methyl group at position 1, and a methoxycarbonyl group at position 3. An alkaloid found in the areca nut, it acts as an agonist of muscarinic acetylcholine. It has a role as a muscarinic agonist and a metabolite. It is a tetrahydropyridine, an enoate ester, a pyridine alkaloid and a methyl ester.
The molecule CC(C)CCCC(C)CCCC(C)CC\C=C(/C)C(=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 CC(C)CCCC(C)CCCC(C)CC\C=C(/C)C(=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 is A long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-2,3-didehydropristanic acid. It is a conjugate acid of (E)-2,3-didehydropristanoyl-CoA(4-) .   It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as trans-2-enoyl-CoA  . It is also related to or classified as 11,12-saturated fatty acyl-CoA  . It is also related to or classified as monounsaturated fatty acyl-CoA , multi-methyl-branched fatty acyl-CoA .
The molecule O1N2[C@@H](C[C@@H]([C@H]([C@H]1C3=CC=CC=C3)C2)O)CCCCCCCCC O1N2[C@@H](C[C@@H]([C@H]([C@H]1C3=CC=CC=C3)C2)O)CCCCCCCCC is Asperidine C. It is also related to or classified as oxazole  . It is also related to or classified as organonitrogen heterocyclic compound .
The molecule C[C@H]1CCCC2=CC(=O)[C@@H](C[C@]12C)C(\C)=C\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C[C@H]1CCCC2=CC(=O)[C@@H](C[C@]12C)C(\C)=C\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O is (3S,4aR,5S)-4a,5-dimethyl-3-((E)-1-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one. It has the role of metabolite . It is also related to or classified as terpene glycoside .
The molecule CCOC(=O)C1=C(C2=C(N=CN=C2S1)NCC(C3=CC=CS3)N(C)C)C CCOC(=O)C1=C(C2=C(N=CN=C2S1)NCC(C3=CC=CS3)N(C)C)C is 4-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-5-methyl-6-thieno[2,3-d]pyrimidinecarboxylic acid ethyl ester. It is also related to or classified as thienopyrimidine  . It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .
The molecule C1C(OC2=C(C1=O)C(=C(C(=C2)O)C(/C=C/CCCC(=O)O)C3=CC=CC=C3)O)C4=CC=CC=C4 is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a 6-carboxy-1-phenylhex-1-en-1-yl group at position 6. It has been isolated as a racemate from the bark of Cryptocarya chartacea. It has a role as a plant metabolite. It is a dihydroxyflavanone and a monocarboxylic acid.
The molecule CCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and (9Z,12Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine and a phosphatidylcholine (P-34:2). It derives from a linoleic acid.
The molecule CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(O)=O)C(O)=O)C(O)=O CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(O)=O)C(O)=O)C(O)=O is an L-lysine derivative that is N(alpha)-citryl-L-lysine having hydroxy and acetyl substituents attached to the side-chain amino group. Its functional parent is citric acid . It is a conjugate acid of N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine(3-) . It is also related to or classified as L-lysine derivative .
The molecule C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)O)O is a propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a 1H-indol-3-yl group at the 3-position. It derives from a propionic acid and a 1H-indole. It is a conjugate acid of a (R)-indole-3-lactate.
The molecule CCCCCCCCCCCCCCC\C=C/C(O)=O CCCCCCCCCCCCCCC\C=C/C(O)=O is an octadec-2-enoic acid having a cis- double bond. It is also related to or classified as octadec-2-enoic acid  .
The molecule C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)CC4=CC=CC=N4)[C@@H](C)CO C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)CC4=CC=CC=N4)[C@@H](C)CO is 4-[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .
The molecule [Na+].C(CCCCCC)C(=O)[O-] [Na+].C(CCCCCC)C(=O)[O-] is an organic sodium salt comprising equal numbers of sodium and octanoate ions. It is also related to or classified as organic sodium salt .
The molecule C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C is N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@@]12C[C@H](O)C[C@H](C)[C@@]1(C)[C@H](O)c1c(CO)coc1C2=O [H][C@@]12C[C@H](O)C[C@H](C)[C@@]1(C)[C@H](O)c1c(CO)coc1C2=O is Velatumin. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .
The molecule C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O is a branched amino tetrasaccharide comprising N-acetyl-D-galactosamine at the reducing end with a N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position. It is an amino tetrasaccharide and a galactosamine oligosaccharide.
The molecule C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)CC(=O)O is a uridine phosphate in which the uridine bears an additional carboxymethyl substituent at position 5 and the phosphono group is at the 5'-oxygen.
The molecule C(\CC)=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)[O-])O C(\CC)=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)[O-])O is A HEPE(1-) that is the conjugate base of 15(S)-HEPE, arising from deprotonation of the carboxylic acid group; major species at pH 7.3.  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as HEPE(1-) .
The molecule C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O is an aminotetrasaccharide that is beta-D-Galp-(1->4)-beta-D-Galp-(1->3)-GalpNAc in which the non-terminal galatopyranosyl group has been glycosylated at position 2 by an alpha-L-fucopyranosyl group. It is an amino tetrasaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GalpNAc.
The molecule NC(=N)N1CC(O)c2ccccc2C1 NC(=N)N1CC(O)c2ccccc2C1 is an isoquinoline that is 3,4-dihydroisoquinoline bearing amidino and hydroxy substituent at positions 2 and 4 respectively. It has the role of metabolite .  It is also related to or classified as carboxamidine  . It is also related to or classified as secondary alcohol  . It is also related to or classified as isoquinolines .
The molecule C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C is 1-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(C)(COP([O-])([O-])=O)[C@@H](O)C(=O)NCCC([O-])=O CC(C)(COP([O-])([O-])=O)[C@@H](O)C(=O)NCCC([O-])=O is an organophosphate oxoanion that is the trianion of (R)-5-phosphopantothenic acid arising from deprotonation of the carboxy and phosphate OH groups; major species at pH 7.3. It has the role of human metabolite . Its functional parent is (R)-pantothenic acid . It is also related to or classified as organophosphate oxoanion .
The molecule [H][C@@]12CCC[C@H](C)[C@@]1(C)[C@H](OC2=O)C1=C(C)COC1=O [H][C@@]12CCC[C@H](C)[C@@]1(C)[C@H](OC2=O)C1=C(C)COC1=O is epi-Velatumolide. It has the role of metabolite . It is also related to or classified as gamma-lactone  .