anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C1=CC(=CC=C1OCC(CO)O)Cl is glycerol in which the hydrogen of one of the primary hydroxy groups is substituted by a 4-chlorophenyl group. It has antifungal and antibacterial properties, and is used for treatment of cutaneous and vaginal infections. Its 1-carbamate is used as a skeletal muscle relaxant for the treatment of painful muscle spasm. It has a role as a muscle relaxant, an antibacterial drug and an antifungal drug. It is a glycol, a member of propane-1,2-diols and a member of monochlorobenzenes.
The molecule CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\C=C\c3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\C=C\c3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O is A  resin glycoside that is  the pentasaccharide derivative of  jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has the role of metabolite . Its functional parent is dodecanoic acid . Its functional parent is trans-cinnamic acid . Its functional parent is (S)-2-methylbutyric acid . Its functional parent is jalapinolic acid .     It is also related to or classified as dodecanoate ester  . It is also related to or classified as cinnamate ester , pentasaccharide derivative , macrocyclic lactone , resin glycoside .
The molecule O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=C(O)C(OC)=C(OC)C=C4)CO O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=C(O)C(OC)=C(OC)C=C4)CO is 7,2'-Dihydroxy-3',4'-dimethoxyisoflavone 7-O-glucoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .
The molecule O[C@@H](CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1 O[C@@H](CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1 is A  diarylheptanoid that is heptan-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has the role of plant metabolite . It is also related to or classified as catechols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as diarylheptanoid .
The molecule [H][C@]12CC(C)C=[N+](C)[C@]1([H])Cc1c[nH]c3cccc2c13 [H][C@]12CC(C)C=[N+](C)[C@]1([H])Cc1c[nH]c3cccc2c13 is A cationic ergot alkaloid that is the 6,8-dimethyl-6,7-didehydro derivative of ergoline. It is also related to or classified as ergot alkaloid , organic cation .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])CO)O)O is an organophosphate oxoanion obtained by the deprotonation of the carboxy and phospho groups and protonation of the amino group of O-(N-acetylglucosamine-1-phosphoryl)-L-serine: major species at pH 7.3. It is a conjugate base of an O-(N-acetylglucosamine-1-phosphoryl)-L-serine.
The molecule C1C(=O)C2=C(NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O is a coformycin derivative in which the hydroxy group on the diazepine ring of coformycin is replaced by an oxo group. It is a conjugate acid of a dehydrocoformycin(1+).
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O is a quercetin O-glucoside consisting of quercetin having a beta-D-xylopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->6)-beta-D-glucopyranosyl residue at position 3. It is isolated from the leaves of Camellia japonica and exhibits antioxidant activity. It has a role as a metabolite and a radical scavenger. It is a quercetin O-glucoside, a trisaccharide derivative and a beta-D-glucoside.
The molecule CC(C)=CCc1c(oc2cc3OC(C)(C)C=Cc3c(O)c2c1=O)-c1ccc(O)cc1O CC(C)=CCc1c(oc2cc3OC(C)(C)C=Cc3c(O)c2c1=O)-c1ccc(O)cc1O is an extended flavonoid that consists of a pyranochromane skeleton that is 2H,6H-pyrano[3,2-g]chromen-6-one substituted by geminal methyl groups at position 2, a 2,4-dihydroxyphenyl group at position 8, a hydroxy group at position 5 and a prenyl group at position 7. Isolated from Morus alba and Morus species it exhibits anti-inflammatory activity. It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as trihydroxyflavone , extended flavonoid , pyranochromane .
The molecule CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-] is a straight-chain saturated fatty acid anion that is the conjugate base of melissic acid, arising from deprotonation of the carboxylic acid group. It is a straight-chain saturated fatty acid anion, a fatty acid anion 30:0 and an ultra-long-chain fatty acid anion. It is a conjugate base of a triacontanoic acid.
The molecule O[C@H](CC\C=C\c1ccc(O)cc1)CCc1ccc(O)c(O)c1 O[C@H](CC\C=C\c1ccc(O)cc1)CCc1ccc(O)c(O)c1 is A diarylheptanoid that is (6E)-6-hepten-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has the role of plant metabolite . It is also related to or classified as catechols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as diarylheptanoid .
The molecule C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1CC(C)C=O)c23 C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1CC(C)C=O)c23 is A cationic ergot alkaloid that is the conjugate acid of dihydrochanoclavine-I aldehyde, obtained by protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of dihydrochanoclavine-I aldehyde . It is also related to or classified as ergot alkaloid , organic cation , ammonium ion derivative .
The molecule C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O)O)O)O is a heparan composed of a backbone of repeating alpha-L-iduronosyl-(1->4)-alpha-D-glucosamine units joined by (1->4)-linkages. It derives from a L-idopyranuronic acid. It is a tautomer of a heparosan L-iduronic acid zwitterion.
The molecule CN1C=[N+](C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O is a doubly-charged organophosphate oxoanion arising from deprotonation of the three diphosphate OH groups of 7-methylguanosine 5'-diphosphate(1+); major species at pH 7.3. It is a conjugate base of a 7-methylguanosine 5'-diphosphate.
The molecule CCC(C)C(=O)C(O)=O CCC(C)C(=O)C(O)=O is A 2-oxo monocarboxylic acid that is valeric acid carrying oxo- and methyl substituents at C-2 and C-3, respectively. An alpha-keto acid analogue and metabolite of isoleucine in man, animals and bacteria. Used as a clinical marker for maple syrup urine disease (MSUD). It has the role of human metabolite . Its functional parent is valeric acid . It is a conjugate acid of 3-methyl-2-oxovalerate .  It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as branched-chain keto acid .
The molecule COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O is a tetrahydroxyflavone having the 4-hydroxy groups located at the 3'- 4'- 5- and 7-positions as well as a methoxy group at the 2-position. It has a role as a metabolite and an antimicrobial agent. It is a tetrahydroxyflavone and a monomethoxyflavone. It derives from a quercetin. It is a conjugate acid of a 3',4',5-trihydroxy-3-methoxyflavon-7-olate.
The molecule COc1cc(O)c2c(c1)oc1c(O)cccc1c2=O COc1cc(O)c2c(c1)oc1c(O)cccc1c2=O is A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at bpositions 1 and 5 and a methoxy group at position 3. It has the role of plant metabolite . It is also related to or classified as polyphenol , aromatic ether , xanthones .
The molecule O[C@@H](CC\C=C\c1ccc(O)cc1)CCc1ccc(O)c(O)c1 O[C@@H](CC\C=C\c1ccc(O)cc1)CCc1ccc(O)c(O)c1 is A  diarylheptanoid that is (6E)-6-hepten-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has the role of plant metabolite . It is also related to or classified as catechols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as diarylheptanoid .
The molecule [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O is an organic cation obtained by protonation of the five free amino groups of 6'''-hydroxyneomycin C; major species at pH7.3. It is a conjugate acid of 6'''-hydroxyneomycin C . It is also related to or classified as organic cation , ammonium ion derivative .
The molecule COC1=C(C=CC(=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O is a monosaccharide derivative that is vanillyl alcohol attached to a beta-D-glucopyranosyl residue at position 1. It is a beta-D-glucoside, a monosaccharide derivative and a member of guaiacols. It derives from a vanillyl alcohol.
The molecule C([C@@H]1[C@H]([C@@H]([C@@](O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O is a D-fructofuranose 1,6-bisphosphate with an alpha-configuration at the anomeric position. It derives from an alpha-D-fructofuranose. It is a conjugate acid of an alpha-D-fructofuranose 1,6-bisphosphate(4-).
The molecule OC[C@@H](O)[C@@H](O)C(=O)CO OC[C@@H](O)[C@@H](O)C(=O)CO is the D-stereoisomer of ribulose. It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as ribulose  .
The molecule [23Na] is the stable isotope of sodium with relative atomic mass 22.989770, 100 atom percent natural abundance and nuclear spin 3/2.
The molecule C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N is an organophosphate oxoanion arising from global deprotonation of the pentaphosphate OH groups of P(1),P(5)-bis(5'-adenosyl) pentaphosphate. It is a conjugate base of a P(1),P(5)-bis(5'-adenosyl) pentaphosphate.
The molecule [H][C@@]12CC[C@]3(C)Oc4c(C[C@]3([H])[C@@]1(C)CC[C@H](OC(C)=O)C2(C)C)c(O)cc1C(=O)OCc41 [H][C@@]12CC[C@]3(C)Oc4c(C[C@]3([H])[C@@]1(C)CC[C@H](OC(C)=O)C2(C)C)c(O)cc1C(=O)OCc41 is kampanol A. It has the role of metabolite . It is also related to or classified as hydroxyisoflavans .
The molecule CCCCCCCCCCCCCC(=O)NCC(O)=O CCCCCCCCCCCCCC(=O)NCC(O)=O is an N-acylglycine in which the acyl group is specified as myristoyl (tetradecanoyl). It has the role of human urinary metabolite . It has the role of human blood serum metabolite . Its functional parent is tetradecanoic acid . It is a conjugate acid of N-myristoylglycinate . It is also related to or classified as N-acylglycine  . It is also related to or classified as fatty amide .
The molecule O[C@H](CC\C=C\c1ccc(O)cc1)CCc1ccc(O)cc1 O[C@H](CC\C=C\c1ccc(O)cc1)CCc1ccc(O)cc1 is A diarylheptanoid that is hept-6-en-3-ol substituted by two 4-hydroxyphenyl groups at the terminal carbon atoms respectively (the R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has the role of plant metabolite . It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as diarylheptanoid .
The molecule CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)O[C@@H]1[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]1O[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1[NH3+] CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)O[C@@H]1[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]1O[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1[NH3+] is A quadruply-charged organic cation obtained by protonation of the four free amino groups of 2'''-acetyl-6'''-hydroxyneomycin C; major species at pH7.3. It is a conjugate acid of 2'''-acetyl-6'''-hydroxyneomycin C . It is also related to or classified as organic cation , ammonium ion derivative .
The molecule C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)CO)O)NC(=O)C)O)O)O is an amino pentasaccharide consisting of a di-N-acetylated lactosediamine to which is linked (1->3) an alpha-L-fucosyl residue and which is in turn linked (1->3) to the galectose residue of a second lactose moiety. Saccharide portion of the antigen lacdiNAc fucopentaose-BSA. It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule C[NH2+][C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl is an ammonium ion resulting from the protonation of the amino group of sertraline. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a sertraline.
The molecule C[C@H](OP(O)(O)=O)C(O)=O C[C@H](OP(O)(O)=O)C(O)=O is the (S)-enantiomer of 2-phospholactic acid. It is a conjugate acid of 2-phospho-L-lactate . It is a conjugate acid of 2-phosphonato-L-lactate(3-) . It is also related to or classified as 2-phospholactic acid  . It is also related to or classified as carboxyalkyl phosphate .
The molecule c1cnc2c(c1)ccc1cccnc21 c1cnc2c(c1)ccc1cccnc21 is 1,10-phenanthroline. It has the role of EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor . It has the role of EC 2.7.1.1 (hexokinase) inhibitor . It is also related to or classified as phenanthroline  .
The molecule [H][C@@]12CC[C@]3(C)Oc4c(C[C@]3([H])[C@@]1(C)CCC(=O)C2(C)C)c(O)cc(C)c4C=O [H][C@@]12CC[C@]3(C)Oc4c(C[C@]3([H])[C@@]1(C)CCC(=O)C2(C)C)c(O)cc(C)c4C=O is Phomoarcherin C. It has the role of metabolite . It is also related to or classified as hydroxyisoflavans .
The molecule CC(CCC[C@@H]1[C@H](CCC1=O)CC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O is a monosaccharide derivative that is (-)-11-hydroxy-9,10-dihydrojasmonic acid attached to a beta-D-glucopyranosyl residue at position 11 via a glycosidic linkage. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative and a dihydrojasmonic acid. It derives from a (-)-11-hydroxy-9,10-dihydrojasmonic acid.
The molecule O[C@@H](CC\C=C\c1ccc(O)cc1)CCc1ccc(O)cc1 O[C@@H](CC\C=C\c1ccc(O)cc1)CCc1ccc(O)cc1 is A  diarylheptanoid that is hept-6-en-3-ol substituted by two 4-hydroxyphenyl groups at the terminal carbon atoms respectively (the S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis and has been shown to inhibit NO production. It has the role of plant metabolite . It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  . It is also related to or classified as diarylheptanoid .
The molecule [H]O[H].[H]O[H].NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O [H]O[H].[H]O[H].NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O is lisinopril dihydrate. It has the role of antihypertensive agent . It is also related to or classified as hydrate .
The molecule C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)NC(=O)C)O)O)O is a branched heptasaccharide derivative consisting of a D-GlcNAc residue at the reducing end with a D-Man-alpha(1->6)-[D-Xyl-beta(1->2)-D-Man-alpha(1->3)]-D-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage. It has a role as a carbohydrate allergen.
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=CCCCC4O)O is tetraanion of 6-hydroxycyclohex-1-ene-1-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 6-hydroxycyclohex-1-ene-1-carbonyl-CoA.
The molecule CC(NC(=O)CCCP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O)C(O)=O CC(NC(=O)CCCP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O)C(O)=O is an alanine derivative having a 4-(4-nitrophenylphospho)butanoyl group attached to the nitrogen of alanine. It is also related to or classified as alanine derivative , C-nitro compound , aryl phosphonate .
The molecule NC(CSSCC(N)C(O)=O)C(O)=O NC(CSSCC(N)C(O)=O)C(O)=O is A sulfur-containing amino acid obtained by the oxidation of two cysteine molecules which are then linked via a disulfide bond. It has the role of mouse metabolite . It has the role of human metabolite .   It is also related to or classified as organic disulfide  . It is also related to or classified as cysteine derivative , sulfur-containing amino acid .
The molecule [H][C@@]12CC[C@]3(C)Oc4c(C[C@]3([H])[C@@]1(C)CCC(=O)C2(C)C)c(O)cc1C(=O)OCc41 [H][C@@]12CC[C@]3(C)Oc4c(C[C@]3([H])[C@@]1(C)CCC(=O)C2(C)C)c(O)cc1C(=O)OCc41 is Phomoarcherin B. It has the role of metabolite . It is also related to or classified as hydroxyisoflavans .
The molecule C([C@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)N is a hexosamine that is beta-L-idopyranose in which the hydroxy groups at positions 2 and 6 are replaced by amino groups It derives from a beta-L-idopyranose.
The molecule [H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)[C@]2(C)CO [H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)[C@]2(C)CO is Rotungenic acid. It has the role of metabolite . It is also related to or classified as triterpenoid  .
The molecule N[C@H]1CC(=O)[C@H](O)[C@@H](O)[C@@H]1O N[C@H]1CC(=O)[C@H](O)[C@@H](O)[C@@H]1O is A trihydroxycyclohexanone that is cyclohexanone having three hydroxy groups located at positions 2, 3 and 4 as well as an amino group at position 5 (the 2S,3R,4S,5R-diastereomer). Its functional parent is scyllo-inositol . It is also related to or classified as primary amino compound , trihydroxycyclohexanone .
The molecule CC(C)CC(C)(C)C is an alkane that consists of pentane bearing two methyl substituents at position 2 and a single methyl substituent at position 4. It has a role as a fuel additive, a non-polar solvent and a nephrotoxin. It is an alkane and a volatile organic compound.
The molecule CCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 25 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
The molecule [H][C@@]12CC[C@]3(C)Oc4c(C[C@]3([H])[C@@]1(C)CC[C@H](O)C2(C)C)c(O)cc1C(=O)OCc41 [H][C@@]12CC[C@]3(C)Oc4c(C[C@]3([H])[C@@]1(C)CC[C@H](O)C2(C)C)c(O)cc1C(=O)OCc41 is Phomoarcherin A. It has the role of metabolite . It is also related to or classified as hydroxyisoflavans .
The molecule CCCCC[C@@H](/C=C/C=C\\C=C\\C=C\\[C@H]1[C@@H](O1)CCCC(=O)O)O is an oxylipin that is the (5S,6S)-epoxy-(15S)-hydroxy derivative of 7E,9E,11Z,13E-icosa-7,9,11,13-tetraenoic acid. It has a role as a metabolite. It is a polyunsaturated fatty acid, an oxylipin and a long-chain fatty acid.
The molecule [H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)[C@@]2(C)CO [H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)[C@@]2(C)CO is Rotundic acid. It has the role of metabolite . It is also related to or classified as triterpenoid  .
The molecule OC[C@H]1OC(OC(=O)c2c[nH]c3cc(O)ccc23)[C@H](O)[C@@H](O)[C@@H]1O OC[C@H]1OC(OC(=O)c2c[nH]c3cc(O)ccc23)[C@H](O)[C@@H](O)[C@@H]1O is an O-acyl carbohydrate obtained by formal condensation of the carboxy group of 6-hydroxyindole-3-carboxylic acid with the anomeric hydroxy group of D-glucose. It has the role of metabolite . Its functional parent is indole-3-carboxylic acid .  It is also related to or classified as D-glucoside  . It is also related to or classified as indolyl carbohydrate , O-acyl carbohydrate .
The molecule C1=CC(=C(C=C1[NH3+])Cl)[NH3+] is an organic cation obtained by protonation of the two amino groups of 2-chloro-1,4-phenylenediamine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2-chloro-1,4-phenylenediamine.
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]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)[O-])O)O)CO)O)O)O)O)O is the monocarboxylic acid anion formed from soyasaponin I. It is the major microspecies present at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a soyasaponin I.
The molecule [H]C(=O)[C@H](O)COP(O)(O)=O [H]C(=O)[C@H](O)COP(O)(O)=O is D-glyceraldehyde 3-phosphate. It has the role of mouse metabolite . Its functional parent is D-glyceraldehyde . It is a conjugate acid of D-glyceraldehyde 3-phosphate(2-) . It is also related to or classified as glyceraldehyde 3-phosphate  .
The molecule C1=CC(=C(C(=C1C[C@@H](C(=O)O)N)SC[C@@H](C(=O)O)N)O)O is an L-tyrosine derivative that is L-DOPA in which the hydrogen at position 2 on the phenyl ring is replaced by a cysteinyl group. Found in the urine of patients with melanoma. It has a role as a human urinary metabolite. It is a member of catechols, a S-organyl-L-cysteine, a L-tyrosine derivative, an aryl sulfide, an amino dicarboxylic acid, a diamine and a S-conjugate. It derives from a L-dopa.
The molecule O=C(c1c[nH]c2ccccc12)c1nc2ccccc2c2cc[nH]c12 O=C(c1c[nH]c2ccccc12)c1nc2ccccc2c2cc[nH]c12 is Marinoquinoline F. It has the role of metabolite . It is also related to or classified as pyrroloquinoline  .
The molecule [H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)[C@@]2(C)C=O [H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)[C@@]2(C)C=O is 23-Aldehydepomolic acid. It has the role of metabolite . It is also related to or classified as triterpenoid  .
The molecule OC[C@H]1OC(Oc2ccc3c(c[nH]c3c2)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O OC[C@H]1OC(Oc2ccc3c(c[nH]c3c2)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O is an indolyl carbohydrate that is 6-hydroxyindole-3-carboxylic acid in which the hydroxy group is substituted by a D-glucosyl residue. It has the role of metabolite . Its functional parent is indole-3-carboxylic acid .  It is also related to or classified as D-glucoside  . It is also related to or classified as indolyl carbohydrate .
The molecule C([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)C(=O)O is a ketoaldonic acid phosphate comprising 5-dehydro-2-deoxy-D-gluconic acid having the phosphate group at the 6-position. It is a conjugate acid of a 6-phosphonato-5-dehydro-2-deoxy-D-gluconate(3-).
The molecule CCOC(=O)C1=CC=CC=C1C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)[O-])Br)Br)Br is the anionic form of ethyl eosin. It has a role as a fluorochrome. It is an organobromine compound and an organic anion.
The molecule O([C@@H]1O[C@H]([C@@H](O)C1O[C@@H]2OC[C@H](O)C(O)C2O)CO)[C@H]3C(O)[C@@H](O)[C@@H](OC3CO)OC4=C(OC=5C(C4=O)=C(O)C=C(O)C5)C6=CC(O)=C(O)C=C6 O([C@@H]1O[C@H]([C@@H](O)C1O[C@@H]2OC[C@H](O)C(O)C2O)CO)[C@H]3C(O)[C@@H](O)[C@@H](OC3CO)OC4=C(OC=5C(C4=O)=C(O)C=C(O)C5)C6=CC(O)=C(O)C=C6 is Primflaside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule CC(N)C([O-])=O CC(N)C([O-])=O is an alpha-amino-acid anion that is the conjugate base of alanine, arising from deprotonation of the carboxy group. It has the role of metabolite . It is also related to or classified as alpha-amino-acid anion .