anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O is alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc with beta configuration at the anomeric carbon of the GlcNAc residue at the reducing end. It has the role of epitope . It is also related to or classified as alpha-D-Galp-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-D-GlcpNAc  .
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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)NC(=O)C)O)CO)O)O)O is a branched amino pentasaccharide consisting of the linear trisaccharide N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine having alpha-L-fucosyl residues attached at position 2 of the galactose and position 4 of the glucosamine. Corresponds to a partial structure of blood group A type 1 oligosaccharide. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
The molecule O=C(O)/C=C/C=C/[C@@H]1[C@@H](C(=C[C@H]2[C@H]1[C@H](C[C@H](C2)O)C)C)C(=CCOC(=O)C)C O=C(O)/C=C/C=C/[C@@H]1[C@@H](C(=C[C@H]2[C@H]1[C@H](C[C@H](C2)O)C)C)C(=CCOC(=O)C)C is Carneic acid M. It is also related to or classified as medium-chain fatty acid  .
The molecule C[NH2+]CCCC=O C[NH2+]CCCC=O is 4-methylammoniobutanal. Its functional parent is butanal . It is a conjugate acid of 4-Methylaminobutanal . It is also related to or classified as alpha-CH2-containing aldehyde  .
The molecule Oc1c(F)cc2cc(C(=O)ON3C(=O)CCC3=O)c(=O)oc2c1F Oc1c(F)cc2cc(C(=O)ON3C(=O)CCC3=O)c(=O)oc2c1F is an N-hydroxysuccinimide ester derived from 6,8-difluoro-7-hydroxycoumarin-3-carboxylic acid (pacific blue). A fluorescent dye of excitation wavelength 403 nm and emission wavelength 455 nm. It has the role of fluorochrome . Its functional parent is pacific blue . It is also related to or classified as organofluorine compound  .  It is also related to or classified as N-hydroxysuccinimide ester  . It is also related to or classified as hydroxycoumarin .
The molecule CS(=O)CCCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O is an omega-[(methylsulfiny)alkyl]glucosinolic acid in which the omega-(methylsulfinyl)alkyl group is specified as 6-(methylsulfinyl)hexyl. It has a role as an Arabidopsis thaliana metabolite.
The molecule O=C1C=C2C(=CC[C@]3([C@@]2(O)CC[C@@H]4[C@@]3(C=5NC=6C=C7C8=C(C(OC(C8)(C)C)(C)C)CC7=CC6C5C4)C)C)O[C@@H]1C(O)(C)C O=C1C=C2C(=CC[C@]3([C@@]2(O)CC[C@@H]4[C@@]3(C=5NC=6C=C7C8=C(C(OC(C8)(C)C)(C)C)CC7=CC6C5C4)C)C)O[C@@H]1C(O)(C)C is Shearinine O. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule [O-]C(=O)C(=O)CCCC(=O)c1ccccc1 [O-]C(=O)C(=O)CCCC(=O)c1ccccc1 is conjugate acid of 2,6-dioxo-6-phenylhexanoate. It is also related to or classified as 2-oxo monocarboxylic acid anion  .
The molecule OC(=O)c1cc2cc(F)c(O)c(F)c2oc1=O OC(=O)c1cc2cc(F)c(O)c(F)c2oc1=O is A hydroxycoumarin having the hydroxy group located at position 7 and bearing two fluoro substituents at positions 6 and 8 as well as a carboxy group at position 3. A fluorescent dye of excitation wavelength 403 nm and emission wavelength 455 nm. It has the role of fluorochrome .  It is also related to or classified as organofluorine compound  . It is also related to or classified as monocarboxylic acid , hydroxycoumarin .
The molecule CC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O is a beta-bitter acid in which the acyl group is specified as isobutanoyl. It is a conjugate acid of a colupulone(1-).
The molecule C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O is A branched amino pentasaccharide consisting of the linear trisaccharide alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine having alpha-L-fucosyl residues attached at position 2 of the galactose and position 4 of the glucosamine. It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide .
The molecule C(CCCCO)CCC/C=C\\CCCCCCCC(=O)[O-] is an omega-hydroxy fatty acid anion that is the conjugate base of 18-hydroxyoleic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an oleate. It is a conjugate base of a 18-hydroxyoleic acid.
The molecule C(CCCCCC(CC)C)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)CO C(CCCCCC(CC)C)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)CO is A dihydroceramide obtained by formal condensation of the carboxy group of pentacosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is pentacosanoic acid . It is also related to or classified as dihydroceramide  .
The molecule C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)CO C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)CO is A ceramide obtained by formal condensation of the carboxy group of pentacosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is pentacosanoic acid . Its functional parent is 14-methylhexadecasphingosine . It is also related to or classified as Cer(d42:1)  . It is also related to or classified as ceramide  .
The molecule CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O is an amino trisaccharide that consists of a galactose residue attached by a beta-(1->3)-linkage to an N-acetylglucosamine residue, that is in turn attached to a second galactose by a beta-(1->6)-linkage. It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)O)O)O is a quercetin O-glycoside that is quercetin substituted by a alpha-6'''-caffeoylglucosyl-beta-1,2-rhamnosyl residue at position 3 via glycosidic linkage. Isolated from Sedum sarmentosum, it exhibits inhibitory activity against angiotensin-converting enzyme. It has a role as a metabolite and an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It is a disaccharide derivative, a cinnamate ester and a quercetin O-glycoside. It derives from a trans-caffeic acid.
The molecule [1H] [1H] is the stable isotope of hydrogen with relative atomic mass 1.007825 and a natural abundance of 99.9885 atom percent (from Greek pirhoomegatauomicronsigma, first). It is also related to or classified as hydrogen atom  .
The molecule [3H+] [3H+] is nucleus of the (3)H atom. It is also related to or classified as hydron  .
The molecule C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)O)N)CC=1C=CC(=CC1)O)O C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)O)N)CC=1C=CC(=CC1)O)O is A dipeptide composed of L-glutamic acid and L-tyrosine joined by a peptide linkage. It has the role of human metabolite . Its functional parent is L-glutamic acid . Its functional parent is L-tyrosine . It is a conjugate acid of gamma-Glu-Tyr(1-) . It is also related to or classified as secondary carboxamide  . It is also related to or classified as phenols  .  It is also related to or classified as dipeptide  . It is also related to or classified as dicarboxylic acid , primary amino compound .
The molecule [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO is A branched amino trisaccharide that consists of N-acetyl-alpha-D-galactosamine having a beta-D-galactosyl residue attached at the 3-position and an alpha-N-acetylneuraminosyl residue attached at the 6-position. It has the role of epitope . It is also related to or classified as galactosamine oligosaccharide , amino trisaccharide .
The molecule C[C@]12CCC(=O)C([C@@H]1CC=C3[C@@H]2CC[C@@]4([C@@]3(CC[C@H]4C5=CC(OC5=O)(CO)O)C)C)(C)C is a tetracyclic triterpenoid isolated from Dysoxylum lenticellatum. It has a role as a metabolite and a plant metabolite. It is a butenolide, a cyclic terpene ketone and a tetracyclic triterpenoid.
The molecule CNCCC(C1=CC=CC=C1)OC2=CC=CC=C2OC.Cl CNCCC(C1=CC=CC=C1)OC2=CC=CC=C2OC.Cl is nisoxetine hydrochloride. It has the role of adrenergic uptake inhibitor . It is also related to or classified as organic molecular entity .
The molecule CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O CC(=O)N[C@H]1[C@@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O is A linear amino trisaccharide consisting of a galactosyl residue at the non-reducing end linked beta-(1->3) to an N-acetylgalactosaminyl residue, which is in turn linked beta-(1->3) to a beta-galactose unit at the reducing end. It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .
The molecule CC(=O)C(C(=O)O)N is an alpha-amino acid that is acetoacetic acid which is substituted by an amino group at position 2. It is a 3-oxo monocarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a butyric acid.
The molecule CC1=C2C(OC(=O)C3=C(O)C=C(O)C=C23)=CC(OCCCCC(O)=O)=C1 CC1=C2C(OC(=O)C3=C(O)C=C(O)C=C23)=CC(OCCCCC(O)=O)=C1 is an alternariol hapten that is one of two regioisomeric haptens of the mycotoxin alternariol in which the five-atom carboxylated aliphatic spacer arm is located through the hydroxy group at C-3. It has the role of hapten . Its functional parent is alternariol . It is also related to or classified as alternariol hapten  . It is also related to or classified as monocarboxylic acid , benzochromenone .
The molecule C[C@@H](CC(=O)CC(=O)O)N is a 3-oxo monocarboxylic acid and a delta-amino acid. It derives from a hexanoic acid. It is a tautomer of a (5S)-5-amino-3-oxohexanoic acid zwitterion.
The molecule Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O3)c(=O)[nH]c2c(=O)[nH]1 Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O3)c(=O)[nH]c2c(=O)[nH]1 is A 2'-deoxyribonucleoside triphosphate oxoanion that is the tetraanion of 8-oxo-dGTP arising from deprotonation of the triphosphate OH groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as 2'-deoxyribonucleoside triphosphate oxoanion .
The molecule COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O is a glycosyloxyisoflavone that is formononetin attached to a 6-O-(carboxyacetyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a glycosyloxyisoflavone, a malonate ester, a monosaccharide derivative and a member of 4'-methoxyisoflavones. It derives from a formononetin.
The molecule C(CCCCCC(CC)C)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)CO C(CCCCCC(CC)C)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)CO is A ceramide obtained by formal condensation of the carboxy group of hexacosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is hexacosanoic acid . It is also related to or classified as N-(very-long-chain fatty acyl)-sphingoid base  . It is also related to or classified as ceramide  .
The molecule C1=C(C=C2C(=C1OC)O[C@H]([C@@H]2C=O)C3=CC=C(C(=C3)OC)O)/C=C/C([O-])=O C1=C(C=C2C(=C1OC)O[C@H]([C@@H]2C=O)C3=CC=C(C(=C3)OC)O)/C=C/C([O-])=O is A monocarboxylic acid anion that is the conjugate base of (-)-DCA-CL, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .
The molecule CCCN[C@H]1CCc2nc(N)sc2C1 CCCN[C@H]1CCc2nc(N)sc2C1 is A member of the class of benzothiazoles that is 4,5,6,7-tetrahydro-1,3-benzothiazole in which the hydrogens at the 2 and 6-pro-S-positions are substituted by amino and propylamino groups, respectively. It has the role of antiparkinson drug . It has the role of radical scavenger . It has the role of dopamine agonist . It has the role of antidyskinesia agent . It is also related to or classified as diamine  . It is also related to or classified as benzothiazoles .
The molecule CC(=O)NCCC[NH2+]CCCC[NH2+]CCCNC(=O)C is dication of N(1),N(12)-diacetylspermine. It has a role as a human metabolite. It is a conjugate acid of a N(1),N(12)-diacetylspermine.
The molecule C(\[H])(=C(\[H])/N1C=NC(C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)=N1)/C(N3CC(C3)(F)F)=O C(\[H])(=C(\[H])/N1C=NC(C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)=N1)/C(N3CC(C3)(F)F)=O is KPT-276. It has the role of exportin 1 inhibitor . It is also related to or classified as organic molecular entity .
The molecule CC1([C@H]2CC[C@H](C2)C1=C)C is a camphene (2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane) that has S configuration at position 1 and R configuration at position 4. It is an enantiomer of a (+)-camphene.
The molecule Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1 Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1 is A 2'-deoxyribonucleoside triphosphate oxoanion that is the tetraanion of 2'-deoxy-2-hydroxyadenosine 5'-triphosphate, arising from deprotonation of the triphosphate OH groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as 2'-deoxyribonucleoside triphosphate oxoanion .
The molecule CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H]5[C@@H]3N([C@@H](OC5)[C@@H]([C@H]\\6C[C@H]7C8=C(CCN7C/C6=C/C)C9=CC=CC=C9N8)C(=O)OC)C1=CC=CC=C41 is a indole alkaloid comprising two indole-derived polycyclic moieties joined by a cyclic ether linkage. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is an indole alkaloid, an organic heterotetracyclic compound, an organic heteropentacyclic compound and a methyl ester. It derives from a hydride of a corynan.
The molecule [2H+] [2H+] is nucleus of the (2)H atom. It is also related to or classified as hydron  .
The molecule C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]([C@H]1O)[NH+](C)C C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]([C@H]1O)[NH+](C)C is A nucleotide-sugar oxoanion that is the conjugate base of dTDP-D-ravidosamine arising from deprotonation of the diphosphate OH groups and protonation of the tertiary amino group; major microspecies at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .
The molecule C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2C(=O)C=C4[C@H]3CC[C@@H](C4(C)C)O)C)C)C is a tetracyclic triterpenoid that is the 7-oxo derivative of cucurbitadienol. Isolated from Trichosanthes kirilowii, it exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a cyclic terpene ketone and a tetracyclic triterpenoid. It derives from a cucurbitadienol. It derives from a hydride of a cucurbitane.
The molecule N[C@H](C[S])C(O)=O N[C@H](C[S])C(O)=O is A cysteinyl radical derived from D-cysteine. It has the role of fundamental metabolite . Its functional parent is D-cysteine . It is also related to or classified as cysteinyl radical  . It is also related to or classified as D-amino acid radical .
The molecule NCC(=O)N[C@@H](CO)C(O)=O NCC(=O)N[C@@H](CO)C(O)=O is A dipeptide composed of glycine and L-serine joined by a peptide linkage. It has the role of metabolite . Its functional parent is glycine . Its functional parent is L-serine . It is also related to or classified as dipeptide  .
The molecule CO/N=C/C(C(/C(=N\\OC)/C(CO)O)O)O is an oxime ether that is 3,6-bis(methoxyimino)hexane carrying four hydroxy substituents at positions 1, 2, 4 and 5. It is an oxime O-ether and a tetrol.
The molecule S1C(=NC(C(=O)N[C@H](C[C@H](C)C(O)=O)CC2=CC=CC=C2)=C1)C(O)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3N(CCCC3)C)[C@H](CC)C)C(C)C S1C(=NC(C(=O)N[C@H](C[C@H](C)C(O)=O)CC2=CC=CC=C2)=C1)C(O)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3N(CCCC3)C)[C@H](CC)C)C(C)C is 11-hydroxy-N-desmethyl 12-keto pretubulysin D. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CC1CC(C)(C)N(C2=CC=CC=C12)C(CN3C(C4=CC=CC=C4C3=O)=O)=O CC1CC(C)(C)N(C2=CC=CC=C12)C(CN3C(C4=CC=CC=C4C3=O)=O)=O is ML-SA1. It has the role of TRP channel modulator . It is also related to or classified as organic molecular entity .
The molecule CC(\C=C\C=C(C)\C=C\C=C(/C)C(O)=O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C CC(\C=C\C=C(C)\C=C\C=C(/C)C(O)=O)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C is A monocarboxylic acid that results from the oxidation of the aldehyde group of 4'-apo-beta-carotenal to the corresponding carboxylic acid. It is a conjugate acid of neurosporaxanthin(1-) . It is also related to or classified as monocarboxylic acid , apo carotenoid C35 terpenoid .
The molecule OS is a sulfur oxoacid. It is a conjugate acid of a sulfenate. It derives from a hydride of a hydrogen sulfide.
The molecule NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H](C)N)=O)[C@H]3O NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H](C)N)=O)[C@H]3O is an L-alanyl ester obtained by formal condensation of the carboxy group of L-alanine with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite . Its functional parent is adenosine 5'-monophosphate .   It is also related to or classified as L-alanyl ester  . It is also related to or classified as purine ribonucleoside 5'-monophosphate , adenosine 5'-phosphate .
The molecule O=C(N(CCCCCC)CCCCCC)C=1C=CC=NC1 O=C(N(CCCCCC)CCCCCC)C=1C=CC=NC1 is N,N-Dihexylnicotinamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .
The molecule [H+].CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12 [H+].CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12 is an organic cation that is the conjugate acid of (2R,3S)-EHNA. It is a conjugate acid of (2R,3S)-EHNA . It is also related to or classified as organic cation .
The molecule CCCCCCCC/C=C\\C/C=C\\CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (8Z,11Z)-eicosadienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and an (11Z)-Delta(11)-fatty acyl-CoA(4-). It is a conjugate base of an (8Z,11Z)-icosadienoyl-CoA.
The molecule OP([O-])(=O)OP([O-])(=O)O[C@@H]1[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O OP([O-])(=O)OP([O-])(=O)O[C@@H]1[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O is an organophosphate oxoanion obtained by deprotonation of all but one of the phosphate and diphosphate OH groups of 1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of 1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate(14-) . It is also related to or classified as inositol phosphate oxoanion .
The molecule CC(=O)N[C@@H]1[C@H](CC(O[C@H]1CO)(C(=O)O)O)O is the ketoaldonic acid derivative that is N-acetylneuraminic acid after formal dehydroxylation and subsequent removal of C-8 and C-9. It derives from a N-acetylneuraminic acid.
The molecule C(=C(\\C=O)/Cl)\\C=C(/C(=O)O)\\N is a muconic semialdehyde having amino and chloro substituents at positions 2 and 5 respectively. It has a role as a metabolite. It is a muconic semialdehyde, an organochlorine compound, an alpha,beta-unsaturated monocarboxylic acid and a non-proteinogenic alpha-amino acid. It is a tautomer of a 2-amino-5-chloro-cis,cis-muconate 6-semialdehyde zwitterion.
The molecule [O-]P([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O [O-]P([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O is an inositol phosphate oxoanion obtained by global deprotonation of the phosphate and diphosphate OH groups of 1-diphospho-1D-myo-inositol 2,3,4,5,6-pentakisphosphate. It is also related to or classified as inositol phosphate oxoanion .
The molecule CCCCCCCCC(CCC(=O)O)O is a hydroxy fatty acid comprising lauric acid carrying a hydroxy group at C-4. It is a 4-hydroxy monocarboxylic acid, a medium-chain fatty acid, a hydroxy fatty acid and a straight-chain fatty acid. It derives from a dodecanoic acid.
The molecule C(CCCCCC(CC)C)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCC)=O)CO C(CCCCCC(CC)C)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCC)=O)CO is A ceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is docosanoic acid . It is also related to or classified as dihydroceramide  .
The molecule O=C1C=CC(=O)c2ccccc12 O=C1C=CC(=O)c2ccccc12 is the parent structure of the family of 1,4-naphthoquinones, in which the oxo groups of the quinone moiety are at positions 1 and 4 of the naphthalene ring. Derivatives have pharmacological properties. It is also related to or classified as 1,4-naphthoquinones .
The molecule O=C([O-])C[NH+](CC(=O)[O-])CCNCC(=O)[O-] O=C([O-])C[NH+](CC(=O)[O-])CCNCC(=O)[O-] is A tricarboxylic acid anion obtained by removal of two protons from ethylenediaminetriacetic acid. It is also related to or classified as tricarboxylic acid anion .
The molecule [H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(O)=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C [H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(O)=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C is A triterpenoid saponin that is composed of soyasapogenol B having an alpha-L-rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid moiety attached at the 3-position via a glycosidic linkage. It has the role of sialyltransferase inhibitor . Its functional parent is soyasapogenol B . It is a conjugate acid of soyasaponin I(1-) . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin , carbohydrate acid derivative , trisaccharide derivative .