anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)OC)C is an ergostanoid that is (22E)-ergosta-7,22-diene substituted by hydroxy groups at positions 3 and 5 and a methoxy group at position 6 (the 3beta,5alpha stereoisomer). It has been isolated from the fungus, Xylaria species. It has a role as a fungal metabolite. It is a 3beta-hydroxy steroid, an ergostanoid, a 5alpha-hydroxy steroid and an ether.
The molecule CCCCCCCC(=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 CCCCCCCC(=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 an acyl-CoA(4-) that is the tetraanion of octanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as saturated fatty acyl-CoA(4-)  . It is also related to or classified as medium-chain fatty acyl-CoA(4-)  .
The molecule C1=CC=C(C(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H](N[C@H]3C#N)CO)F C1=CC=C(C(=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H](N[C@H]3C#N)CO)F is (2R,3S,4R)-3-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4O[C@H]([C@@H](O)C(O)C4O)CO)C3)C5=CC(O)=C(O)C=C5)CO)[C@@H]6OC[C@@H](O)C(O)C6OC(=O)/C=C/C7=CC=C(O)C=C7 O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4O[C@H]([C@@H](O)C(O)C4O)CO)C3)C5=CC(O)=C(O)C=C5)CO)[C@@H]6OC[C@@H](O)C(O)C6OC(=O)/C=C/C7=CC=C(O)C=C7 is Quercetin 3-(2'''-p-coumarylsambubioside)-7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C/C(=C\\CC/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/CC(C)(C)O)/C)/C)/CCCC(C)(C)O is a carotenol obtained by formal hydration of a double bond at position 1' of demethylspheroidene. It is a carotenol, a diol and a tertiary alcohol. It derives from a demethylspheroidene.
The molecule NC(CC1=CC=C(CP(O)(O)=O)C=C1)C(O)=O NC(CC1=CC=C(CP(O)(O)=O)C=C1)C(O)=O is A phenylalanine derivative that is phenylalanine substituted by a phosphonomethyl group at position 4. It is also related to or classified as phenylalanine derivative , phosphoamino acid , aromatic amino acid , non-proteinogenic alpha-amino acid .
The molecule C1=CC=C(C=C1)C(=O)CC(C(=O)OCC(=O)C2=CC=CS2)NC3=CC=CC=C3Cl C1=CC=C(C=C1)C(=O)CC(C(=O)OCC(=O)C2=CC=CS2)NC3=CC=CC=C3Cl is 2-(2-chloroanilino)-4-oxo-4-phenylbutanoic acid (2-oxo-2-thiophen-2-ylethyl) ester. It is also related to or classified as alpha-amino acid ester  .
The molecule [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O is A pentacyclic triterpenoid that is bayogenin substituted at the O-3 position by a cellobiosyl residue. It has the role of plant metabolite . Its functional parent is bayogenin .   It is also related to or classified as cellobioside  . It is also related to or classified as monocarboxylic acid , pentacyclic triterpenoid , triterpenoid saponin , disaccharide derivative .
The molecule CC(=O)C[C@@H](C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)[O-] is an organic anion that is the conjugate base of (S)-warfarin, obtained by deprotonation of the hydroxy group. It is a conjugate base of a (S)-warfarin. It is an enantiomer of a (R)-warfarin(1-).
The molecule Oc1ccccc1C(=O)NNC(=O)CC(c1ccccc1)c1ccccc1 Oc1ccccc1C(=O)NNC(=O)CC(c1ccccc1)c1ccccc1 is N'-(3,3-diphenylpropanoyl)-2-hydroxybenzohydrazide. Its functional parent is benzohydrazide . It is also related to or classified as carbohydrazide  .
The molecule O1C(C(O)CC2=C1C=3C(C(=O)C2=O)=CC=CC3)(C)C O1C(C(O)CC2=C1C=3C(C(=O)C2=O)=CC=CC3)(C)C is 3-Hydroxy-beta-lapachone. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule C(=C\C(=C/C(=O)[O-])\C)\C([O-])=O C(=C\C(=C/C(=O)[O-])\C)\C([O-])=O is 3-methyl-cis,cis-muconate. Its functional parent is cis,cis-muconate . It is also related to or classified as polyunsaturated dicarboxylic acid dianion  .
The molecule C1=CC=C(C=C1)C=CC(=O)CC(C2=CC=CC=C2)(C(F)(F)F)O C1=CC=C(C=C1)C=CC(=O)CC(C2=CC=CC=C2)(C(F)(F)F)O is 6,6,6-trifluoro-5-hydroxy-1,5-diphenyl-1-hexen-3-one. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .
The molecule OC(=O)C[C@@H](N)CC1=CC=C(O)C=C1 OC(=O)C[C@@H](N)CC1=CC=C(O)C=C1 is L-beta-Homotyrosine. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])C2=CNC=C2Cl is a member of the class of pyrroles carrying chloro and 3-chloro-2-nitrophenyl substituents at positions 3 and 4 respectively. It has a role as a bacterial metabolite and an antifungal drug. It is a member of pyrroles, a member of monochlorobenzenes, a C-nitro compound and an indole alkaloid.
The molecule N[C@@H](CC1=CC=C(C=C1)N=[N+]=[N-])C(O)=O N[C@@H](CC1=CC=C(C=C1)N=[N+]=[N-])C(O)=O is A 4-azidophenylalanine that has L-configuration. It is used as a bioorthogonal click-chemistry reagent. It is also related to or classified as 4-azidophenylalanine  . It is also related to or classified as L-phenylalanine derivative .
The molecule O1C=2C(=C(OC(=O)C)C(OC)=C(OC(=O)C)C2)C(=O)C=C1C3=CC=C(OC(=O)C)C=C3 O1C=2C(=C(OC(=O)C)C(OC)=C(OC(=O)C)C2)C(=O)C=C1C3=CC=C(OC(=O)C)C=C3 is Hispidulin acetate. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC is a phosphatidylcholine 38:5 in which the acyl groups at positions 1 and 2 are hexadecanoyl and (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl respectively. It has a role as a mouse metabolite. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid and a hexadecanoic acid.
The molecule CC1=C(C(=CC=C1)C)OCC(=O)NNC2=C3C=C(C=CC3=NC2=O)Br CC1=C(C(=CC=C1)C)OCC(=O)NNC2=C3C=C(C=CC3=NC2=O)Br is N'-(5-bromo-2-oxo-3-indolyl)-2-(2,6-dimethylphenoxy)acetohydrazide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule O1C=2C(=C(O)C(O)=C(OC)C2OC)C(=O)C=C1C3=CC(OC)=C(OC)C=C3 O1C=2C(=C(O)C(O)=C(OC)C2OC)C(=O)C=C1C3=CC(OC)=C(OC)C=C3 is Pebrellin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of octanoic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from an octanoic acid. It is a conjugate acid of an octanoyl-CoA(4-).
The molecule C=1(C=CC(=CC1)O)C=2C=NC(=C(N2)CC=3C=CC=CC3)NC(=O)CC=4C=CC=CC4 C=1(C=CC(=CC1)O)C=2C=NC(=C(N2)CC=3C=CC=CC3)NC(=O)CC=4C=CC=CC4 is an aromatic amide obtained by formal condensation of the carboxy group of phenylacetic acid with the exocyclic amino group of 4-(5-amino-6-benzylpyrazin-2-yl)phenol. It has the role of oxidized luciferins . Its functional parent is Renilla luciferin . It is a conjugate acid of oxidized Renilla luciferin(1-) . It is also related to or classified as phenols  . It is also related to or classified as pyrazines , aromatic amide .
The molecule C([C@@H]1[C@H]([C@H](C(O1)O)O)O)OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-] is an organophosphate oxoanion resulting from the deprotonation of all four phosphate OH groups from D-ribose 5-triphosphate; major species at pH 7.3. It is a conjugate base of a D-ribose 5-triphosphate.
The molecule [H]C(=O)NNC(=O)c1ccccc1O [H]C(=O)NNC(=O)c1ccccc1O is N'-formyl-2-hydroxybenzohydrazide. Its functional parent is benzohydrazide . It is also related to or classified as carbohydrazide  .
The molecule [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC)[C@@H]1O)C=O [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@]1(CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC)[C@@H]1O)C=O is thevetin A. Its functional parent is cannogenin . It is also related to or classified as gentiobiosylthevetoside  . It is also related to or classified as trisaccharide derivative .
The molecule CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)NCC5=CC6=C(C=C5)OCO6 CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)NCC5=CC6=C(C=C5)OCO6 is N-[(2S,4aR,12aR)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule C1C=C[C@H]([C@H]2C1=NC3=C(C=CC=C3N2)C(=O)O)C(=O)O is a member of the class of phenazines that is 1,4,10,10a-tetrahydrophenazine substituted at positions 1 and 6 by carboxy groups (the 1R,10aS-diastereomer). It has a role as a bacterial metabolite. It is a member of phenazines and an amino dicarboxylic acid. It is a conjugate acid of a (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1,6-dicarboxylate.
The molecule CC\C=C\C=C\C=C\C=C\CCCCCCCC(O)=O CC\C=C\C=C\C=C\C=C\CCCCCCCC(O)=O is the all-trans- isomer of parinaric acid. It is a conjugate acid of trans-parinarate . It is also related to or classified as parinaric acid  .
The molecule O(C1C(O)C(O)C(OC1C)OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)C)C3)C5=CC=C(O)C=C5)C6OC(C(O)C(O)C6O)C O(C1C(O)C(O)C(OC1C)OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)C)C3)C5=CC=C(O)C=C5)C6OC(C(O)C(O)C6O)C is Kaempferol-3-Rhamnoside-4''-Rhamnoside-7-Rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)N is a tripeptide consisting of L-glutamic acid, glycine and L-phenylalanine residues joined in sequence. It derives from a L-glutamic acid and a L-phenylalanine.
The molecule CC(=O)NNC(=O)c1ccccc1O CC(=O)NNC(=O)c1ccccc1O is N'-acetyl-2-hydroxybenzohydrazide. Its functional parent is benzohydrazide . It is also related to or classified as carbohydrazide  .
The molecule CC(C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=C(NC=N2)C(=O)N3CCN(CC3)C4=CC=CC=C4 CC(C)(C)OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=C(NC=N2)C(=O)N3CCN(CC3)C4=CC=CC=C4 is (2S)-2-[[oxo-[5-[oxo-(4-phenyl-1-piperazinyl)methyl]-1H-imidazol-4-yl]methyl]amino]-3-phenylpropanoic acid tert-butyl ester. It is also related to or classified as tert-butyl ester  . It is also related to or classified as phenylalanine derivative .
The molecule [O-]C(=O)C1=CC=C(C=C1O)C [O-]C(=O)C1=CC=C(C=C1O)C is 4-methylsalicylate. Its functional parent is salicylate . It is also related to or classified as monohydroxybenzoate .
The molecule O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO is an amino disaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-galactopyranoside. Its functional parent is N-acetyl-beta-D-glucosamine . Its functional parent is alpha-D-galactose .   It is also related to or classified as alpha-D-galactoside  . It is also related to or classified as acetamides , amino disaccharide .
The molecule CC(=O)OCCCOC(=O)C is an acetate ester obtained by the formal condensation of the two hydroxy groups of propane-1,3-diol with acetic acid. It has a role as a metabolite. It is a diester and an acetate ester. It derives from a propane-1,3-diol.
The molecule Nc1nc2NCC(CNc3ccc(cc3)C(O)=O)=Nc2c(=O)[nH]1 Nc1nc2NCC(CNc3ccc(cc3)C(O)=O)=Nc2c(=O)[nH]1 is A pteroic acid derivative arising from formal hydrogenation of the 7,8-double bond of pteroic acid. Its functional parent is pteroic acid . It is a conjugate acid of 7,8-dihydropteroate . It is also related to or classified as pteroic acids .
The molecule OC1C=CC=CC1(O)C(O)=O OC1C=CC=CC1(O)C(O)=O is 1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid. It is a conjugate acid of 1,6-dihydroxycyclohexa-2,4-dienecarboxylate . It is also related to or classified as cyclohexadienecarboxylic acid .
The molecule [NH4+].[N+](=O)([O-])[O-] is the ammonium salt of nitric acid. It has a role as a fertilizer, an explosive and an oxidising agent. It is an inorganic molecular entity, an ammonium salt and an inorganic nitrate salt.
The molecule O=C1N2C(=NC3=C1C=CC=C3)[C@@]4(NC([C@@H]2CC=5C=6C=CC=CC6NC45)=O)CO O=C1N2C(=NC3=C1C=CC=C3)[C@@]4(NC([C@@H]2CC=5C=6C=CC=CC6NC45)=O)CO is Fumigatoside E. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .
The molecule C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O is N-acetyl-alpha-D-muramic acid. It is a conjugate acid of N-acetyl-alpha-muramate . It is also related to or classified as N-acetyl-D-muramic acid  .
The molecule [NH2+]1[C@H](C2=C(CC1)C=C(C(=C2)OC)O)CC3=CC(=C(C=C3)OC)O [NH2+]1[C@H](C2=C(CC1)C=C(C(=C2)OC)O)CC3=CC(=C(C=C3)OC)O is major species at pH 7.3. It is also related to or classified as ammonium ion derivative .
The molecule C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C is 2,2,2-trifluoro-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C=C(C(O)=CC2OC)C=3OC=4C(C(=O)C3OC)=C(O)C(OC)=C(OC)C4)CO O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C=C(C(O)=CC2OC)C=3OC=4C(C(=O)C3OC)=C(O)C(OC)=C(OC)C4)CO is 5,2',5'-Trihydroxy-3,6,7,4'-tetramethoxyflavone 5'-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule CC/C=C\\C[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)[O-])OO2)O is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin H3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin H3.
The molecule [H]C(=O)[C@H](O)[C@H](O)[C@H](O)CO [H]C(=O)[C@H](O)[C@H](O)[C@H](O)CO is aldehydo-D-ribose. It is also related to or classified as D-ribose  . It is also related to or classified as aldehydo-ribose  .
The molecule [O]OP([O-])([O-])=O [O]OP([O-])([O-])=O is (dioxido)trioxidophosphate(.2-). It is also related to or classified as phosphorus oxoanion , inorganic radical anion , divalent inorganic anion .
The molecule CC1=NC2=C(C(C1C(=O)OCCOC)C3=CSC=C3)C(=O)CC(C2)C4=CC=CS4 CC1=NC2=C(C(C1C(=O)OCCOC)C3=CSC=C3)C(=O)CC(C2)C4=CC=CS4 is 2-methyl-5-oxo-7-thiophen-2-yl-4-(3-thiophenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylic acid 2-methoxyethyl ester. It is also related to or classified as 2-methoxyethyl ester  .
The molecule CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O is A pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at positions 3, 16, 21, 22 and 28 (the 3beta,16alpha,21beta,22alpha stereoisomer). It has the role of plant metabolite .  It is also related to or classified as sapogenin  . It is also related to or classified as pentol  . It is also related to or classified as pentacyclic triterpenoid .
The molecule SS[S-] is a sulfur hydride. It is a conjugate base of a trisulfane. It is a conjugate acid of a trisulfide(2-).
The molecule CCCCCCCC\C=C/CCCCCCCC([O-])=O CCCCCCCC\C=C/CCCCCCCC([O-])=O is A C18, long straight-chain monounsaturated fatty acid anion; and the conjugate base of oleic acid, arising from deprotonation of the carboxylic acid group. It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It is also related to or classified as octadec-9-enoate  .
The molecule [H]C(=O)c1c(COP(O)(O)=O)cnc(C)c1O [H]C(=O)c1c(COP(O)(O)=O)cnc(C)c1O is the monophosphate ester obtained by condensation of phosphoric acid with the primary hydroxy group of pyridoxal. It has the role of EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor . It has the role of coenzyme . It has the role of cofactor . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is pyridoxal . It is a conjugate acid of pyridoxal 5'-phosphate(2-) . It is also related to or classified as methylpyridines , vitamin B6 phosphate , monohydroxypyridine , pyridinecarbaldehyde .
The molecule Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OS([O-])(=O)=O)[C@@H](O)[C@H]1O Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OS([O-])(=O)=O)[C@@H](O)[C@H]1O is an organic dianion arising from deprotonation of the phosphate and sufate groups of 5'-adenylyl sulfate; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite .  It is also related to or classified as organosulfate oxoanion  . It is also related to or classified as organophosphate oxoanion .
The molecule OP(O)[O-] is a monovalent inorganic anion obtained by deprotonation of phosphorous acid. It is a phosphite ion and a monovalent inorganic anion. It is a conjugate base of a phosphorous acid. It is a conjugate acid of a hydrogenphosphite.
The molecule CCCCCCCCCCCCCCCC([O-])=O CCCCCCCCCCCCCCCC([O-])=O is A long-chain fatty acid anion that is the conjugate base of hexadecanoic acid (palmitic acid); major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as omega-methyl fatty acid anion  . It is also related to or classified as fatty acid anion 16:0  . It is also related to or classified as 2-saturated fatty acid anion  .
The molecule O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)C O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)C is Quercetin 3-(6-O-acetyl-beta-glucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C[C@]12CC[C@H](C1)C(C2=O)(C)C is a fenchone that has 1S,4R stereochemistry. A colourless, oily liquid found in fennel oil, it is used in perfumery and as flavour in foods. It is an enantiomer of a (1R,4S)-fenchone.
The molecule CCCCCCCCCCCCCCCCC([O-])=O CCCCCCCCCCCCCCCCC([O-])=O is A straight-chain saturated fatty acid anion that is the conjugate base of margaric acid, obtained by deprotonation of the carboxy group. It has the role of mammalian metabolite . It is also related to or classified as long-chain fatty acid anion  .  It is also related to or classified as fatty acid anion 17:0  . It is also related to or classified as straight-chain saturated fatty acid anion .
The molecule [NH2+]1[C@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC(=C(C=C3)OC)O [NH2+]1[C@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC(=C(C=C3)OC)O is major species at pH 7.3. It is also related to or classified as ammonium ion derivative .
The molecule CC1=C(NC(=C1C(=O)OC)C)C(=O)C=CC2=CC=CC=C2Cl CC1=C(NC(=C1C(=O)OC)C)C(=O)C=CC2=CC=CC=C2Cl is 5-[3-(2-chlorophenyl)-1-oxoprop-2-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid methyl ester. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .
The molecule O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)CO O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)CO is Syringetin-3-O-galactoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule O1C(OC2=C(CC=C(C)C)C=C3C(OC(=O)C=C3)=C2O)C(O)C(O)C(O)C1C(O)=O O1C(OC2=C(CC=C(C)C)C=C3C(OC(=O)C=C3)=C2O)C(O)C(O)C(O)C1C(O)=O is 3,4,5-trihydroxy-6-{[8-hydroxy-6-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-7-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 C1CCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CC1)[O-])[O-])[O-] is a hydroxamic acid anion resulting from the removal of a proton from each of the hydroxamic acid groups of desferrioxamine E. It has a role as a siderophore. It is a conjugate base of a desferrioxamine E.
The molecule O([C@@H]1O[C@H](C([O-])=O)[C@H]([C@@H]([C@H]1O)O)O)C(CCCCC)\C=C\C=C/C/C=C\C/C=C\CCCC([O-])=O O([C@@H]1O[C@H](C([O-])=O)[C@H]([C@@H]([C@H]1O)O)O)C(CCCCC)\C=C\C=C/C/C=C\C/C=C\CCCC([O-])=O is major species at pH 7.3. It is also related to or classified as beta-D-glucoside  . It is also related to or classified as polyunsaturated fatty acid anion .
The molecule CCOC(=O)NN=CC1=C(N(N=C1C)C2=CC=CC=C2Cl)Cl CCOC(=O)NN=CC1=C(N(N=C1C)C2=CC=CC=C2Cl)Cl is N-[[5-chloro-1-(2-chlorophenyl)-3-methyl-4-pyrazolyl]methylideneamino]carbamic acid ethyl ester. It is also related to or classified as pyrazoles , ring assembly .
The molecule C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC is LSM-14348. 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)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)[C@@H](CCC(=O)O)O)O is a hydroxyglutaryl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-2-hydroxyglutaric acid. It has a role as a bacterial xenobiotic metabolite. It is a conjugate acid of a (R)-2-hydroxyglutaryl-CoA(5-).
The molecule CCCCCCC([O-])=O CCCCCCC([O-])=O is A medium-chain fatty acid anion that is the conjugate base of heptanoic acid; shown in myocardial ischaemia/reperfusion studies to increase levels of C4 Kreb's cycle intermediates. It has the role of plant metabolite .  It is also related to or classified as medium-chain fatty acid anion  . It is also related to or classified as straight-chain saturated fatty acid anion .
The molecule C(CCCC/C=C/C(=O)O)CCCCO is an omega-hydroxy fatty acid that is trans-2-dodecenoic acid in which one of the hydrogens attached to the terminal methyl group is replaced by a hydroxy group. It is an alpha,beta-unsaturated monocarboxylic acid, an omega-hydroxy fatty acid, a medium-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from a trans-2-dodecenoic acid.