anonymous041/ChEBI-Augmented huggingface dataset:
The molecule O1C(C=C(C=2C=3OC(=CC(=O)C3C(OC)=CC2OC)C4=CC=CC=C4)C1=O)(C)C O1C(C=C(C=2C=3OC(=CC(=O)C3C(OC)=CC2OC)C4=CC=CC=C4)C1=O)(C)C is Hookerianin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule [Mg++].CC([O-])=O.CC([O-])=O [Mg++].CC([O-])=O.CC([O-])=O is the magnesium salt of acetic acid. Its functional parent is acetic acid . It is also related to or classified as magnesium salt .
The molecule CC1=NC(=C(C(C1C(=O)OC)C2=CC=C(C=C2)NC(=O)C)C(=O)OC)C CC1=NC(=C(C(C1C(=O)OC)C2=CC=C(C=C2)NC(=O)C)C(=O)OC)C is 4-(4-acetamidophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid dimethyl ester. It is also related to or classified as anilide  . It is also related to or classified as acetamides .
The molecule C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=CC(=C2O)C(=O)O)O)O)O is a monohydroxybenzoic acid that is 2-hydroxybenzoic acid in which the hydrogen at position 3 is replaced by a beta-D-xylosyloxy group. It has a role as a plant metabolite. It is a beta-D-xyloside and a monohydroxybenzoic acid. It derives from a 2,3-dihydroxybenzoic acid.
The molecule C1CCC(C1)CN2[C@@H]([C@H](C23CN(C3)S(=O)(=O)C4=CC=CC=C4)C5=CC=CC=C5)CO C1CCC(C1)CN2[C@@H]([C@H](C23CN(C3)S(=O)(=O)C4=CC=CC=C4)C5=CC=CC=C5)CO is [(2S,3R)-6-(benzenesulfonyl)-1-(cyclopentylmethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule OC(=O)C1=CC=CC=C1C1=C2C=CC(=O)C=C2OC2=C1C=CC(O)=C2 OC(=O)C1=CC=CC=C1C1=C2C=CC(=O)C=C2OC2=C1C=CC(O)=C2 is A xanthene dye that is highly fluorescent and commonly used as a fluorescent tracer. It has the role of radioopaque medium . It has the role of fluorescent dye .   It is also related to or classified as phenols  . It is also related to or classified as benzoic acids , organic heterotricyclic compound , hydroxy monocarboxylic acid , xanthene dye , cyclic ketone .
The molecule CC(C)(C)OC is an ether having methyl and tert-butyl as the two alkyl components. It has a role as a non-polar solvent, a fuel additive and a metabolite.
The molecule O=C1C2=C(O)C=3C(=CC(C)=CC3)C=C2C(=O)C=4C1=C(O[C@@H]5O[C@@H]([C@@H](O)[C@@]([C@@H]5OC)(O)C)C)C=CC4 O=C1C2=C(O)C=3C(=CC(C)=CC3)C=C2C(=O)C=4C1=C(O[C@@H]5O[C@@H]([C@@H](O)[C@@]([C@@H]5OC)(O)C)C)C=CC4 is (1'S,2'S,3'S,4'R,5'R)-andicoquinone B. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .
The molecule C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O is a linear tetrasaccharide consisting of two adjacent D-galactose residues and two adjacent beta-D-glucose residues (one at the reducing end) joined by (1->4) linkages.
The molecule [H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C(C)=C)[C@]21[H] [H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@@H](C(C)=C)[C@]21[H] is lupeol acetate. It has the role of metabolite . It is also related to or classified as organic molecular entity .
The molecule C[S@@](=O)CC[C@H]([NH3+])C([O-])=O C[S@@](=O)CC[C@H]([NH3+])C([O-])=O is zwitterionic form of L-methionine (R)-S-oxide. It is also related to or classified as amino-acid zwitterion .
The molecule O[C@H](COP([O-])([O-])=O)C([O-])=O O[C@H](COP([O-])([O-])=O)C([O-])=O is an organophosphate oxoanion arising from deprotonation of the carboxy and phosphate OH groups of 3-phospho-D-glyceric acid; major species at pH 7.3. It has the role of human metabolite . It has the role of fundamental metabolite . It is also related to or classified as hydroxy monocarboxylic acid anion , organophosphate oxoanion .
The molecule Nc1cc(Cl)nc(C(O)=O)c1Cl Nc1cc(Cl)nc(C(O)=O)c1Cl is an organochlorine pesticide having a 3,6-dichlorinated 4-aminopicolinic acid structure. It has the role of herbicide . Its functional parent is picolinic acid . It is also related to or classified as pyridines , aromatic amine , organochlorine pesticide .
The molecule O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC=2C(=O)C=3C(OC2C4=CC=C(OC)C=C4)=CC(O[C@@H]5OC([C@H](O)[C@H](O)C5O)C)=CC3O)C O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC=2C(=O)C=3C(OC2C4=CC=C(OC)C=C4)=CC(O[C@@H]5OC([C@H](O)[C@H](O)C5O)C)=CC3O)C is Kaempferide 3,7-dirhamnoside. 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)C2=NC(C(=O)N(C3=C2C=C(C=C3)Cl)CCC#N)O)F is a 1,4-benzodiazepinone compound having a 2-cyanoethyl substituent at the 1-position, a hydroxy substituent at the 3-position, a 2-fluorophenyl group at the 5-position and a chloro substituent at the 7-position, it has general properties similar to those of diazepam and has been used for the short-term management of sleep disorders. It has a role as a sedative and an anticonvulsant. It is a 1,4-benzodiazepinone and an organochlorine compound.
The molecule Oc1ccc2C(=O)c3ccccc3C(=O)c2c1O Oc1ccc2C(=O)c3ccccc3C(=O)c2c1O is A dihydroxyanthraquinone that is anthracene-9,10-dione in which the two hydroxy groups are located at positions 1 and 2. It has the role of chromophore . It has the role of dye . It has the role of plant metabolite . It is also related to or classified as dihydroxyanthraquinone  .
The molecule C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)CC5=CC=C(C=C5)C(F)(F)F C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)CC5=CC=C(C=C5)C(F)(F)F is 1-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 20 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
The molecule Nc1cccc2ccccc12 Nc1cccc2ccccc12 is A naphthylamine that is naphthalene substituted by an amino group at position 1. It has the role of human xenobiotic metabolite . It is also related to or classified as naphthylamine  .
The molecule CCCCCCCCCC1=CC(OC(=O)C2=C(CCCCCCCCC)C=C(O)C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1C([O-])=O CCCCCCCCCC1=CC(OC(=O)C2=C(CCCCCCCCC)C=C(O)C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1C([O-])=O is A monohydroxybenzoate that is the conjugate base of exophillic acid resulting from the deprotonation of the carboxy group; Major microspecies at pH 7.3. It is also related to or classified as monohydroxybenzoate .
The molecule [H][C@@]12CC=C3C(=CC[C@@]4(C)[C@]5([H])C[C@@](C)(CC[C@]5(C)CC[C@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)C2(C)C [H][C@@]12CC=C3C(=CC[C@@]4(C)[C@]5([H])C[C@@](C)(CC[C@]5(C)CC[C@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)C2(C)C is A pentacyclic triterpenoid that belongs to the group of D:C-friedooleanane type triterpenoids. It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .
The molecule OC(=O)c1nc(Cl)ccc1Cl OC(=O)c1nc(Cl)ccc1Cl is an organochlorine pesticide having a 3,6-dichlorinated picolinic acid structure. It has the role of herbicide . Its functional parent is picolinic acid . It is also related to or classified as pyridines , organochlorine pesticide .
The molecule C[Se]C[C@H](C(=O)O)[NH3+] is a D-alpha-amino acid cation having methylselanylmethyl as the side-chain. It is a conjugate acid of a Se-methyl-D-selenocysteine. It is an enantiomer of a Se-methyl-L-selenocysteinium.
The molecule C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)C4CCCCC4 C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)C4CCCCC4 is N-[(3R,9S,10S)-9-[[[cyclohexyl(oxo)methyl]-methylamino]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]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule COC(=O)C1=C2C(OCC3=C2O[C@H](C)CC3=O)=C(O)C(OC)=C1 COC(=O)C1=C2C(OCC3=C2O[C@H](C)CC3=O)=C(O)C(OC)=C1 is an organic heterotricyclic compound that is 3,4-dihydro-2H,5H-pyrano[3,2-c]chromene substituted by methyl, oxo, hydroxy, methoxy and methoxycarbonyl groups at positions 2R, 4, 7, 8 and 10, respectively. It is isolated from the fungal strain Ascomycota sp. Ind19F07, which was isolated from the deep sea sediment of the Indian Ocean. It has the role of marine metabolite . It has the role of fungal metabolite . It is also related to or classified as methyl ester  .  It is also related to or classified as phenols  . It is also related to or classified as organic heterotricyclic compound , aromatic ether , cyclic ether , cyclic ketone .
The molecule C1[C@]2([C@]3([C@@](C4=C(N=C(C=C4)C(O)=O)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H] C1[C@]2([C@]3([C@@](C4=C(N=C(C=C4)C(O)=O)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H] is an aza-steroid that is 17-oxoestra-1,3,5(10)-triene-3-carboxylic acid in which the carbon at position 4 in the A-ring has been replaced by a nitrogen. An abiotic metabolite in the 4,5-seco pathway of aerobic estrogen degradation by the bacterium Sphingomonas sp. strain KC8. It has the role of bacterial metabolite . It is a conjugate acid of pyridinestrone-3-carboxylate . It is also related to or classified as 17-oxo steroid  . It is also related to or classified as aza-steroid  . It is also related to or classified as steroid acid .
The molecule C1C(OC2=C(C(=C(C(=C2C1=O)O)C(CCCC(=O)O)/C=C/C3=CC=CC=C3)O)C(CCCC(=O)O)/C=C/C4=CC=CC=C4)C5=CC=CC=C5 is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and 6-carboxy-1-phenylhex-1-en-3-yl groups at positions 6 and 8 respectively. It has been isolated as a racemate from the bark of Cryptocarya chartacea and exhibits inhibitory activity against dengue virus NS5 polymerase. It has a role as an antiviral agent and a plant metabolite. It is a dicarboxylic acid and a dihydroxyflavanone.
The molecule CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(C)=O CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(C)=O is an O-acyltropine in which the acyl group is acetyl. It has the role of mouse metabolite . It is also related to or classified as O-acyltropine  .
The molecule CC(C1=CC=C(C=C1)C2=NNN=N2)(C(=O)O)N CC(C1=CC=C(C=C1)C2=NNN=N2)(C(=O)O)N is MTPG. It has the role of metabotropic glutamate receptor agonist . It is also related to or classified as organic molecular entity .
The molecule CCOC(=O)CC1=C(N2C(=C(C=N2)C3=CC=CC=C3)N=C1C)C CCOC(=O)CC1=C(N2C(=C(C=N2)C3=CC=CC=C3)N=C1C)C is 2-(5,7-dimethyl-3-phenyl-6-pyrazolo[1,5-a]pyrimidinyl)acetic acid ethyl ester. It is also related to or classified as pyrazoles , ring assembly .
The molecule [H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)C(=C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)[C@@]2(C)CO [H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)C(=C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)[C@@]2(C)CO is A pentacyclic triterpenoid that is ursa-12,20(30)-diene substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3 and 23. It is a phytoalexin isolated from the peel of unripe kiwi fruit Actinidia deliciosa. It has the role of metabolite . It has the role of phytoalexin . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid .
The molecule CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C is the dianion resulting from the removal of two protons from the diphosphate group of N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol. It is also related to or classified as organophosphate oxoanion .
The molecule C(CCC(=O)[O-])C[C@H](CCS)S is a dihydrolipoate that is the conjugate base of (R)-dihydrolipoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (R)-dihydrolipoic acid.
The molecule O=C1OC[C@@H]2C=C[C@H]3[C@H]([C@@]2([C@@]1(O)CO)C)CC[C@H](C3)C O=C1OC[C@@H]2C=C[C@H]3[C@H]([C@@]2([C@@]1(O)CO)C)CC[C@H](C3)C is Oblongolide W1. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
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)CC=C 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)CC=C is tetraanion of vinylacetyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-)  .
The molecule C(/C=C/C=C\C=C\[C@@H](OO)CCCCC)=C\[C@H]([C@H](CCCC(O)=O)O)O C(/C=C/C=C\C=C\[C@@H](OO)CCCCC)=C\[C@H]([C@H](CCCC(O)=O)O)O is A hydroperoxy(hydroxy)icosatetraenoic acid that is (7E,9E,11Z,13E)-icosatetraenoic acid carrying 2 hydroxy substituents at positions 5S and 6R as well as a hydroperoxy substituent at position 15S. It is a conjugate acid of (5S,6R)-dihydroxy-(15S)-hydroperoxy-(7E,9E,11Z,13E)-icosatetraenoate . It is also related to or classified as secondary allylic alcohol  .  It is also related to or classified as diol  . It is also related to or classified as hydroperoxy(hydroxy)icosatetraenoic acid .
The molecule CCCCCC1=C(C(=CC=C1)O)C2=N[C@H](CS2)[C@H]3N([C@@H](CS3)[C@H](C(C)(C)C(=O)O)O)C is a member of the class thiazolidines that is (3S)-3-hydroxy-2,2-dimethyl-3-[(4R)-3-methyl-1,3-thiazolidin-4-yl]propanoic acid which is substituted at position 2 by a (4R)-2-(2-hydroxy-6-pentylphenyl)-4,5-dihydro-1,3-thiazol-4-yl group. A cytotoxic antibiotic, it is produced by the fermentation of Agrobacterium. It has a role as a metabolite and an antimicrobial agent. It is a member of thiazolidines, a member of phenols and a 3-hydroxy monocarboxylic acid.
The molecule [H][P-]([H])[H] [H][P-]([H])[H] is trihydridophosphate(.1-). It is also related to or classified as phosphorus hydride , inorganic radical anion .
The molecule C1[C@H]2[C@@H]([C@H](N2C(=O)CN1C(=O)C3=CC=CC=C3F)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5 C1[C@H]2[C@@H]([C@H](N2C(=O)CN1C(=O)C3=CC=CC=C3F)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5 is (6R,7S,8S)-4-[(2-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule [H][C@@]12CCC3C[C@H](OS([O-])(=O)=O)[C@H](C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@H](C)C(OC(=O)CCC)C(OC(=O)CCC)C(CC)C(C)C)[C@@H](O)[C@H](OC(C)=O)[C@@]21[H])OS([O-])(=O)=O [H][C@@]12CCC3C[C@H](OS([O-])(=O)=O)[C@H](C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@H](C)C(OC(=O)CCC)C(OC(=O)CCC)C(CC)C(C)C)[C@@H](O)[C@H](OC(C)=O)[C@@]21[H])OS([O-])(=O)=O is A steroid sulfate oxoanion which is a dianion obtained by the deprotonation of both the sulfate groups of clathsterol disulfonic acid. It is also related to or classified as steroid sulfate oxoanion .
The molecule CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C is A polyprenyl glycosyl diphosphate having N-acetyl-alpha-D-glucosamine as the glycosyl fragment. It is a conjugate acid of N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-) . It is also related to or classified as N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol  .
The molecule C(#N)C1=C(C(=C(C(=C1Cl)C#N)Cl)Cl)O is a member of the class of trichlorophenols that is isophthalonitrile substituted at positions 2, 4 and 5 by chloro groups and at position 6 by a hydroxy group. The major metabolite of chlorothalonil. It has a role as a bacterial xenobiotic metabolite. It is a member of trichlorophenols and a nitrile. It derives from an isophthalonitrile.
The molecule C(CCC[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](CCCCC)OO)O)(O)=O C(CCC[C@@H](/C=C/C=C\C/C=C\C=C\[C@H](CCCCC)OO)O)(O)=O is A hydroperoxy(hydroxy)icosatetraenoic acid that is (6E,8Z,11Z,13E)-icosatetraenoic acid in which the hydroxy and hydroperoxy substituents are located at positions 5S and 15S respectively. It is a conjugate acid of (5S)-hydroxy-(15S)-hydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoate . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as hydroperoxy(hydroxy)icosatetraenoic acid .
The molecule C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)[O-])OS(=O)(=O)[O-])[O-] is a flavonoid oxoanion arising from deprotonation of the sulfo and 7-hydroxy groups of quercetin 3,3'-bissulfate; major species at pH 7.3. It is a flavonoid oxoanion and an aryl sulfate oxoanion. It is a conjugate base of a quercetin 3,3'-bissulfate.
The molecule O=C(C=C(C)C)[C@@H]([NH3+])CCC(=O)[O-] O=C(C=C(C)C)[C@@H]([NH3+])CCC(=O)[O-] is major microspecies at pH 7.3. It is also related to or classified as carboxylic acid anion  .
The molecule [H][C@]1(O)CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC[C@]24O[C@@H](O)[C@@]5([C@@H](O)CC(C)(C)C[C@@]25[H])[C@H](O)C[C@@]34C)C1(C)C [H][C@]1(O)CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC[C@]24O[C@@H](O)[C@@]5([C@@H](O)CC(C)(C)C[C@@]25[H])[C@H](O)C[C@@]34C)C1(C)C is A hexacyclic triterpenoid that is an oleanane substituted by an epoxy group between positions 13 and 28 and by hydroxy groups at positions 3, 16, 22 and 28 respectively (the 3beta,16alpha,22alpha stereoisomer). It is isolated from the whole plant of Anagallis arvensis. It has the role of metabolite .  It is also related to or classified as secondary alcohol  .  It is also related to or classified as lactol  . It is also related to or classified as tetrol , cyclic ether , hexacyclic triterpenoid .
The molecule [Na+].C[As](C)([O-])=O [Na+].C[As](C)([O-])=O is the organic sodium salt of dimethylarsinate. It has the role of herbicide . It has the role of buffer . It is also related to or classified as organic sodium salt .
The molecule CC1=C(NC(=C1C(=O)C)C)C(=O)OCC2=CC=C(O2)C(=O)OC CC1=C(NC(=C1C(=O)C)C)C(=O)OCC2=CC=C(O2)C(=O)OC is 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (5-methoxycarbonyl-2-furanyl)methyl ester. Its functional parent is 2-furoic acid . It is also related to or classified as carboxylic ester  .
The molecule O([C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]1OC=2C(=C(O)C=C(O)C2)C(=O)CCC3=CC=C(O)C=C3)CO)[C@@H]4O[C@@H]([C@H](O)[C@H]4O)CO O([C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]1OC=2C(=C(O)C=C(O)C2)C(=O)CCC3=CC=C(O)C=C3)CO)[C@@H]4O[C@@H]([C@H](O)[C@H]4O)CO is Phloretin xylosyl-galactoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule COCCOC1=CN=C(N=C1)[N-]S(=O)(=O)C2=CC=CC=C2 is an organic nitrogen anion resulting from the deprotonation of the sulfonamide nitrogen of glymidine. It is the major microspecies at pH 7.3. It is a conjugate base of a glymidine.
The molecule CC(=O)NCCCC[C@H](N)C(O)=O CC(=O)NCCCC[C@H](N)C(O)=O is an N(6)-acyl-L-lysine where the N(6)-acyl group is specified as acetyl. It has the role of human metabolite . It is also related to or classified as N(6)-acyl-L-lysine  . It is also related to or classified as acetyl-L-lysine .
The molecule CC(C)(C)C(O)=O CC(C)(C)C(O)=O is A branched, short-chain fatty acid composed of propanoic acid having two methyl substituents at the 2-position. It is a conjugate acid of pivalate . It is also related to or classified as short-chain fatty acid  . It is also related to or classified as branched-chain saturated fatty acid , methyl-branched fatty acid .
The molecule C[C@@H](C(=O)N[C@@H](C(C)O)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2 is an oligopeptide composed of L-proline, L-arginine, L-tyrosine, L-valine, L-lysine, L-glutamine, L-asparagine, L-threonine, L-leucine, L-lysine, L-leucine, L-alanine and L-threonine joined in sequence by peptide linkages.
The molecule [C@@H]1(/C=C/[C@@H](O)CCCCC)[C@H]([C@H](C[C@H]1O)O)C/C=C\CCCC([O-])=O [C@@H]1(/C=C/[C@@H](O)CCCCC)[C@H]([C@H](C[C@H]1O)O)C/C=C\CCCC([O-])=O is A prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin F2alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human metabolite . Its functional parent is prostaglandin F2alpha-CoA(4-) . It is also related to or classified as prostaglandin carboxylic acid anion .
The molecule CCOC(=O)C1=C(SC=C1C2=CC=C(O2)C)NC(=O)CN3CCOCC3 CCOC(=O)C1=C(SC=C1C2=CC=C(O2)C)NC(=O)CN3CCOCC3 is 4-(5-methyl-2-furanyl)-2-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3-thiophenecarboxylic acid ethyl ester. It is also related to or classified as amino acid amide .
The molecule CCCCCC\C=C/CCCCCCCCCCCCC#C[C@@H](OS([O-])(=O)=O)C(O)=O CCCCCC\C=C/CCCCCCCCCCCCC#C[C@@H](OS([O-])(=O)=O)C(O)=O is A organosulfate oxoanion that is the monoanion obtained by the deprotonation of the sulfate function of callysponginol sulfonic acid A. It is also related to or classified as organosulfate oxoanion  .
The molecule [Na+].[O-]S(=O)(=O)CCN1CCOCC1 [Na+].[O-]S(=O)(=O)CCN1CCOCC1 is the organic sodium salt that is the sodium salt of 2-(N-morpholino)ethanesulfonic acid. It is also related to or classified as organic sodium salt .
The molecule CCCCOCCOC(=O)c1cccnc1 CCCCOCCOC(=O)c1cccnc1 is beta-Butoxyethyl nicotinate. It is also related to or classified as pyridines , aromatic carboxylic acid .
The molecule O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)C=O O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)C=O is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of aldehydo-D-ribose 5-phosphate; major species at pH 7.3. It has the role of fundamental metabolite . It is also related to or classified as organophosphate oxoanion .
The molecule C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)O is a nicotinic acid dinucleotide. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a deamido-NAD zwitterion.
The molecule C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)O)C is a 16alpha-hydroxy steroid, a 3-oxo steroid, a 17-oxo steroid, an androstanoid and a secondary alpha-hydroxy ketone. It has a role as a mouse metabolite.
The molecule C1=CC(=C(C2=NC=C(C=C21)Cl)C(=O)O)Cl is a quinolinemonocarboxylic acid that is quinoline-8-carboxylic acid in which the hydrogens at positions 3 and 7 have been replaced by chlorines. It is used (particularly as its dimethylamine salt, known as quinclorac-dimethylammonium) as a (rather persistent) herbicide for the post-emergence control of weeds in rice, grass and turf. It is not approved for use within the European Union. It has a role as a herbicide, an agrochemical and a synthetic auxin. It is a quinolinemonocarboxylic acid, an organochlorine compound and a monocarboxylic acid. It is a conjugate acid of a quinclorac(1-).
The molecule O=C1OC(CCCCCCC)=NC1=CC2=CC=C(O)C=C2 O=C1OC(CCCCCCC)=NC1=CC2=CC=C(O)C=C2 is Heptyltyrazolone. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule O=C1N2[C@H](C(=O)N[C@H]1CC3=CC=C(O)C=C3)C[C@H](C2)O O=C1N2[C@H](C(=O)N[C@H]1CC3=CC=C(O)C=C3)C[C@H](C2)O is Cyclo-(L-tyrosyl-trans-4-hydroxy-L-proline). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .