anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(=O)C(=O)[O-])I)I)O is conjugate base of 3,5,3'-triiodothyropyruvic acid. It is an organoiodine compound and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a 3,5,3'-triiodothyropyruvic acid.
The molecule Brc1cccc(Br)c1 Brc1cccc(Br)c1 is A dibromobenzene carrying bromo groups at positions 1 and 3. It is also related to or classified as dibromobenzene  .
The molecule C(=O)([C@@H](NC(=O)CN)C)N[C@H](C(=O)O)C C(=O)([C@@H](NC(=O)CN)C)N[C@H](C(=O)O)C is A tripeptide composed of glycine, L-alanine and L-alanine residues joined in sequence by peptide linkages. Its functional parent is glycine . Its functional parent is L-alanine . It is also related to or classified as tripeptide  .
The molecule CC(C)=CCc1c([O-])cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O CC(C)=CCc1c([O-])cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O is conjugate base of leachianone G arising from deprotonation of the 7-hydroxy group. It is also related to or classified as flavonoid oxoanion .
The molecule [O-]C(=O)[C@@H]1CCCN1 [O-]C(=O)[C@@H]1CCCN1 is an optically active form of prolinate having L-configuration. It has the role of human metabolite . It is also related to or classified as prolinate  . It is also related to or classified as L-alpha-amino acid anion  .
The molecule CC12CCCCC1C(=O)OC2=O CC12CCCCC1C(=O)OC2=O is A cyclic dicarboxylic anhydride that is the cyclic anhydride of methylhexahydrophthalic acid. It has the role of allergen . It has the role of curing agent . It is also related to or classified as cyclic dicarboxylic anhydride , tetrahydrofurandione .
The molecule C[NH+]1CCC(CC1)=C1c2ccccc2CCc2sccc12 C[NH+]1CCC(CC1)=C1c2ccccc2CCc2sccc12 is an ammonium ion that results in the protonation of the nitrogen atom of pizotifen. It is a conjugate acid of pizotifen .  It is also related to or classified as benzocycloheptathiophene  . It is also related to or classified as ammonium ion derivative .
The molecule [H][C@@]1(CO)C[C@@H](O)[C@]2([H])[C@]1([H])C[C@@]1(C)CC[C@H](C(C)C)\C1=C\C[C@]2(C)O [H][C@@]1(CO)C[C@@H](O)[C@]2([H])[C@]1([H])C[C@@]1(C)CC[C@H](C(C)C)\C1=C\C[C@]2(C)O is A diterpenoid characterized by a 5-8-5 dodecahydrodicyclopenta[a,d]cyclooctene fused-ring system, with a single double bond and one isopropyl, two hydroxy, one hydroxymethyl and two methyl substituents. It has the role of bacterial metabolite . It has the role of EC 3.1.1.5 (lysophospholipase) inhibitor . It is also related to or classified as primary alcohol  . It is also related to or classified as diterpenoid  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as carbotricyclic compound .
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)CC(=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 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (8Z,11Z,14Z,17Z,20Z,23Z)-3-oxohexacosahexaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and a very long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of an (8Z,11Z,14Z,17Z,20Z,23Z)-3-oxohexacosahexaenoyl-CoA.
The molecule CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O is trianion of UDP-N-acetyl-6-(D-galactose-1-phospho)-D-glucosamine arising from deprotonation of the phosphate and diphosphate OH groups; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .
The molecule NC(=O)Cc1c[nH]c2ccccc12 NC(=O)Cc1c[nH]c2ccccc12 is A member of the class of indoles that is  acetamide substituted by a 1H-indol-3-yl group at position 2. It is an intermediate in the production of plant hormone indole acetic acid (IAA). It has the role of plant metabolite . It has the role of fungal metabolite . It has the role of bacterial metabolite . Its functional parent is acetamide .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as N-acylammonia  . It is also related to or classified as indoles .
The molecule [NH3+]C(CCS)C([O-])=O [NH3+]C(CCS)C([O-])=O is an amino acid zwitterion of homocysteine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as amino-acid zwitterion .
The molecule CC1=CC2=C(C=C1CSC(=[N+](C)C)N(C)C)N=C(S2)C3=CC=C(C=C3)N=NC4=CC=C(C=C4)C5=NC6=C(S5)C=C(C(=C6)CSC(=[N+](C)C)N(C)C)C is an iminium ion that is the cationic component of alcian yellow. It has a role as a histological dye and a fluorochrome. It is an iminium ion and a member of benzothiazoles.
The molecule [H][C@@]1(C[C@]2([H])C(=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]2([H])C=C)C(=O)OC)NCCc2cc(O)c(O)cc12 [H][C@@]1(C[C@]2([H])C(=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]2([H])C=C)C(=O)OC)NCCc2cc(O)c(O)cc12 is isoipecoside in which the acetyl group attaced to the nitrogen is replaced by hydrogen. It is also related to or classified as beta-D-glucoside  .   It is also related to or classified as methyl ester  . It is also related to or classified as isoquinoline alkaloid , isoquinolines .
The molecule COC(=O)C1(CO)[C@H]2C[C@H](NC\C2=C\C)[C@@]23Nc4ccccc4[C@@]12CCO3 COC(=O)C1(CO)[C@H]2C[C@H](NC\C2=C\C)[C@@]23Nc4ccccc4[C@@]12CCO3 is Aspidodasycarpine. It is also related to or classified as methyl ester  . It is also related to or classified as carbazoles .
The molecule CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC=O)C(=O)O)C is a penicillanic acid having a (6R)-formamido substituent. It derives from a 6-aminopenicillanic acid. It is a conjugate acid of a 6-formamidopenicillanate.
The molecule C(=O)([C@@H](N)CCCCN)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)CCC(=O)O C(=O)([C@@H](N)CCCCN)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)CCC(=O)O is A tripeptide composed of L-lysine, L-glutamic acid and L-threonine joined in sequence by peptide linkages. Its functional parent is L-glutamic acid . Its functional parent is L-threonine . Its functional parent is L-lysine . It is also related to or classified as tripeptide  .
The molecule NCC(O)CC([O-])=O NCC(O)CC([O-])=O is the conjugate base of gamma-amino-beta-hydroxybutyric acid arising from deprotonation of the carboxy group. Its functional parent is butyrate . It is also related to or classified as hydroxy monocarboxylic acid anion , gamma-amino acid anion .
The molecule O[C@@H](COc1ccc2occ(-c3ccccc3O)c(=O)c2c1O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O O[C@@H](COc1ccc2occ(-c3ccccc3O)c(=O)c2c1O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O is the conjugate base of 6-O-[5-hydroxy-3-(2-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-L-gulonic acid. It is also related to or classified as gulonates .
The molecule [NH3+]CC(O)CC([O-])=O [NH3+]CC(O)CC([O-])=O is zwitterionic form of gamma-amino-beta-hydroxybutyric acid having an anionic carboxy group and a protonated amino group. It is a conjugate acid of 4-amino-3-hydroxybutanoate . It is also related to or classified as amino-acid zwitterion .
The molecule O=C1OC(=O)C(=C1[C@@H](CC=2C(=O)OC(C2CO)=O)CCCCC)CC(=O)CCCC O=C1OC(=O)C(=C1[C@@H](CC=2C(=O)OC(C2CO)=O)CCCCC)CC(=O)CCCC is 3-[(2R)-2-[2,5-dioxo-4-(2-oxohexyl)uran-3-yl]heptyl]-4-(hydroxymethyl)uran-2,5-dione. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .
The molecule N[C@@H]([C@H](O)CCl)C(O)=O N[C@@H]([C@H](O)CCl)C(O)=O is A chloroamino acid that is L-threonine in which one of the hydrogens of the terminal methyl group has been replaced by a chlorine. It is also related to or classified as chloroamino acid , non-proteinogenic L-alpha-amino acid , L-threonine derivative .
The molecule COC(=O)[C@@H]1C[C@]23CCCN4CC[C@]5([C@H]24)c2ccccc2N(C=O)[C@]15CC3 COC(=O)[C@@H]1C[C@]23CCCN4CC[C@]5([C@H]24)c2ccccc2N(C=O)[C@]15CC3 is Aspidofractine. It is also related to or classified as methyl ester  . It is also related to or classified as indole alkaloid .
The molecule C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COP(=O)([O-])[O-])O)O)O)O is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of lactose 6-phosphate; major species at pH 7.3. It is a conjugate base of a lactose 6'-phosphate.
The molecule CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 is cytidine in which one of the exocyclic amino hydrogens is substituted by an acetyl group. It has the role of metabolite . It is also related to or classified as secondary carboxamide  . It is also related to or classified as acetamides , cytidines .
The molecule N(C([C@H](CS)NC([C@H](CCC(=O)N)N)=O)=O)[C@H](C(=O)O)CS N(C([C@H](CS)NC([C@H](CCC(=O)N)N)=O)=O)[C@H](C(=O)O)CS is A tripeptide composed of one L-glutamine and two L-cysteine units joined by peptide linkages. Its functional parent is L-cysteine . Its functional parent is L-glutamine . It is also related to or classified as tripeptide  .
The molecule C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@H]1CN(C)C(=O)CN3CCOCC3)[C@@H](C)CO C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@H]1CN(C)C(=O)CN3CCOCC3)[C@@H](C)CO is N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule [H]C(=O)CC[C@H]([NH3+])C([O-])=O [H]C(=O)CC[C@H]([NH3+])C([O-])=O is zwitterionic form of homocysteine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .
The molecule O=C1C=2OC3C(=O)C(=C(O)C(C3(C(=O)O)CC2C(=O)C=4C1=C(OC)C=CC4)OC)C(=O)CC O=C1C=2OC3C(=O)C(=C(O)C(C3(C(=O)O)CC2C(=O)C=4C1=C(OC)C=CC4)OC)C(=O)CC is Mutaxanthene B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule [H][C@]1(C[C@@]2([H])[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)NCCc2cc(O)c(O)cc12 [H][C@]1(C[C@@]2([H])[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)NCCc2cc(O)c(O)cc12 is an isoquinoline alkaloid consisting of beta-D-glucose having a (2S,3R,4S)-3-ethenyl-4-{[(1R)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolinium-1-yl]methyl}-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-2-yl group attached at the anomeric centre. It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as methyl ester  . It is also related to or classified as isoquinoline alkaloid .
The molecule CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O is a carboxylic ester that is pravastatin that is lacking the allylic hydroxy group. A hydroxymethylglutaryl-CoA reductase inhibitor (statin) isolated from Penicillium citrinum and from Penicillium brevicompactum, its clinical use as a lipid-regulating drug ceased following reports of toxicity in animals. It has a role as a fungal metabolite, an EC 3.4.24.83 (anthrax lethal factor endopeptidase) inhibitor, an antifungal agent, a Penicillium metabolite and an apoptosis inducer. It is a carboxylic ester, a statin (naturally occurring), a member of hexahydronaphthalenes, a member of 2-pyranones and a polyketide.
The molecule OC(CC(O)=O)C(O)=O.CN1CCC(CC1)=C1c2ccccc2CCc2sccc12 OC(CC(O)=O)C(O)=O.CN1CCC(CC1)=C1c2ccccc2CCc2sccc12 is A malate salt resulting from the reaction of equimolar amounts of pizotifen and malic acid. A sedating antihistamine with strong serotonin antagonist and weak antimuscarinic activity, it is used for the treatment of migraine and the prevention of headache attacks during cluster periods. It has the role of histamine antagonist . It has the role of serotonergic antagonist . It has the role of muscarinic antagonist . It is also related to or classified as malate salt .
The molecule C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@H]2CC[C@]34C[C@]33CC[C@]5(C)C([C@@H](O)C[C@@]5(C)[C@@H]3C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)[C@@]2(C)CC[C@H](O2)C(C)(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](O)CO[C@H]2O[C@H]2CC[C@]34C[C@]33CC[C@]5(C)C([C@@H](O)C[C@@]5(C)[C@@H]3C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)[C@@]2(C)CC[C@H](O2)C(C)(C)O)[C@H](O)[C@H](O)[C@H]1O is Astrasieversianin XVI.  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .
The molecule O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O is A nucleotide-sugar oxoanion that is a trianion arising from deprotonation of the carboxy and diphosphate OH groups of UDP-alpha-D-glucuronic acid; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as nucleotide-sugar oxoanion , carbohydrate acid derivative anion .
The molecule OC(=O)CNc1ccc(O)cc1 OC(=O)CNc1ccc(O)cc1 is A phenol that is the N-(4-hydroxyphenyl) derivative of glycine. Synthesised by reaction of p-aminophenol with chloracetic acid, it is used as a photographic developing agent. It has the role of allergen .  It is also related to or classified as phenols  . It is also related to or classified as glycine derivative , non-proteinogenic alpha-amino acid .
The molecule [H][C@]12SCC(CO)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O [H][C@]12SCC(CO)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O is A 3-hydroxymethylcephalosporin having a (5-amino-5-carboxypentanoyl)amino group at the 7-position. It is a conjugate acid of deacetylcephalosporin C(1-) . It is also related to or classified as 3-hydroxymethylcephalosporin .
The molecule OC(=O)CN(CC(O)=O)Cc1cc2c(Oc3cc(O)c(CN(CC(O)=O)CC(O)=O)cc3C22OC(=O)c3ccccc23)cc1O OC(=O)CN(CC(O)=O)Cc1cc2c(Oc3cc(O)c(CN(CC(O)=O)CC(O)=O)cc3C22OC(=O)c3ccccc23)cc1O is calcein. It has the role of fluorochrome . Its functional parent is fluoran . It is also related to or classified as xanthene dye .
The molecule C1=CC=C(C=C1)Br is the simplest member of the class of bromobenzenes, that is benzene in which a single hydrogen has been substituted by a bromine. A liquid at room temperature (m.p. -30℃; b.p.760 156℃), it is used as a solvent, particularly for large-scale crystallisations, and for the introduction of phenyl groups in organic synthesis. It has a role as a non-polar solvent, a hepatotoxic agent and a mouse metabolite. It is a member of bromobenzenes, a bromoarene and a volatile organic compound.
The molecule OC(=O)\C=C(\C=C(/O)C(O)=O)C(O)=O OC(=O)\C=C(\C=C(/O)C(O)=O)C(O)=O is A tricarboxylic acid that is buta-1,3-diene-1,2,4-tricarboxylic acid substituted by a hydroxy group at position 4. It is a conjugate acid of 4-carboxylato-2-hydroxyhexa-2,4-dienedioate(3-) .   It is also related to or classified as enol  . It is also related to or classified as hydroxy carboxylic acid , tricarboxylic acid .
The molecule OS(=O)(=O)Oc1ccc(cc1)[N+]([O-])=O OS(=O)(=O)Oc1ccc(cc1)[N+]([O-])=O is an aryl sulfate the mono 4-nitrophenyl ester of sulfuric acid. It has the role of human metabolite . Its functional parent is 4-nitrophenol . It is a conjugate acid of 4-nitrophenyl sulfate . It is also related to or classified as C-nitro compound , aryl sulfate .
The molecule CCCCCCCC/C=C\\CCCCCCCCO is a long chain fatty alcohol that is octadecanol containing a double bond located at position 9 (the Z-geoisomer). It has a role as a nonionic surfactant and a metabolite. It is a long-chain primary fatty alcohol and a fatty alcohol 18:1.
The molecule Oc1c(OC(OC(C=O)C([O-])=O)C=O)ccc2occ(-c3ccccc3OS([O-])(=O)=O)c(=O)c12 Oc1c(OC(OC(C=O)C([O-])=O)C=O)ccc2occ(-c3ccccc3OS([O-])(=O)=O)c(=O)c12 is A compound comprising a 2-(5-hydroxy-4-oxo-4H-chromen-3-yl)phenyl sulfate core with a 9-1-(1-carboxy-2-oxoethoxy)-2-oxoethanolate substituent; a product of 6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonic acid oxidation. It is also related to or classified as monocarboxylic acid anion  .
The molecule NC(=O)C[C@H]([NH3+])C(O)=O NC(=O)C[C@H]([NH3+])C(O)=O is L-asparaginium. It is a conjugate acid of L-asparagine . It is also related to or classified as asparaginium  .
The molecule CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O is A tetrahydroxyflavanone having the hydroxy groups at the 2'-, 4'-, 5- and 7-positions and a prenyl group at 8-position. Its functional parent is (S)-naringenin . It is a conjugate acid of leachianone G(1-) . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as (2S)-flavan-4-one  . It is also related to or classified as tetrahydroxyflavanone .
The molecule CC1(C2=CC=CC=C2NC1=O)O is a methylindole that is 1,3-dihydro-2H-indol-2-one substituted by methyl and a hydroxy group at position 3. It is a methylindole, a member of oxindoles and a member of hydroxyindoles.
The molecule [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@](C)(O)CC[C@]4([H])[C@@]3([H])CC[C@]12C)C(=O)CN1C=C(C=N1)C#N [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@](C)(O)CC[C@]4([H])[C@@]3([H])CC[C@]12C)C(=O)CN1C=C(C=N1)C#N is A 3-hydroxy steroid that is 5beta-19-norpregnane substituted by hydroxy, methyl, oxo, and 4-cyano-1H-pyrazol-1-yl groups at positions 3, 3, 20 and 21, respectively. It is a positive allosteric modulator of GABAA receptor developed by Sage Therapeutics and Biogen for the treatment of postpartum depression in adults. It has the role of antidepressant . It has the role of anticonvulsant . It has the role of GABA modulator . It is also related to or classified as nitrile  . It is also related to or classified as pyrazoles , 3-hydroxy steroid , 20-oxo steroid .
The molecule C[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(O)=O C[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(O)=O is A dipeptide formed from L-arginyl and L-alanine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC/C=C/C(=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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,13Z,16Z,19Z,22Z)-octacosapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA(4-).
The molecule [H][C@]1(NC(=O)[C@@]23C(=O)\C=C\C(=O)[C@H](O)\C(C)=C/[C@@H](C)C\C=C\[C@@]2([H])[C@@H]2O[C@]2(C)[C@@H](C)[C@@]13[H])[C@H](C)C1=CNC2=C1C=CC=C2 [H][C@]1(NC(=O)[C@@]23C(=O)\C=C\C(=O)[C@H](O)\C(C)=C/[C@@H](C)C\C=C\[C@@]2([H])[C@@H]2O[C@]2(C)[C@@H](C)[C@@]13[H])[C@H](C)C1=CNC2=C1C=CC=C2 is an alkaloid isolated from Discosia rubi that is chaetoglobosin A with a methyl substituent on C-10. It has the role of antifungal agent . Its functional parent is chaetoglobosin A . It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as epoxide  . It is also related to or classified as macrocycle  . It is also related to or classified as indoles , cytochalasan alkaloid .
The molecule F[Cr--](F)(F)(F)(F)=O F[Cr--](F)(F)(F)(F)=O is pentafluoro(oxo)chromate(2-). It is also related to or classified as chromium coordination entity , fluorooxometallate anion .
The molecule C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-] C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-] is A sphingomyelin 42:1 obtained by formal condensation of the carboxy group of pentacosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. 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 sphingomyelin 42:1  .
The molecule [C@@]123[C@@](N(C4=C1C=CC(=C4)OC)C)([C@](C[C@]5([C@@]2(N(CC=C5)CC3)[H])CC)(C(=O)OC)O)[H] [C@@]123[C@@](N(C4=C1C=CC(=C4)OC)C)([C@](C[C@]5([C@@]2(N(CC=C5)CC3)[H])CC)(C(=O)OC)O)[H] is deacetoxyvindoline. Its functional parent is vindoline . It is also related to or classified as methyl ester  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as vinca alkaloid , organic heteropentacyclic compound .
The molecule C(C(=O)O)(Cl)Cl is an organochlorine compound comprising acetic acid carrying two chloro substituents at the 2-position. It occurs in nature in seaweed, Asparagopsis taxiformis. It has a role as an astringent and a marine metabolite. It is a monocarboxylic acid and an organochlorine compound. It derives from an acetic acid. It is a conjugate acid of a dichloroacetate.
The molecule CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)CCN3CCCCC3)C)[C@@H](C)CO CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)CCN3CCCCC3)C)[C@@H](C)CO is LSM-31117. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule COc1cc2c(cc1O[C@@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)occ(-c1cc3OCOc3cc1OC)c2=O COc1cc2c(cc1O[C@@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)occ(-c1cc3OCOc3cc1OC)c2=O is A 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone having methoxy substituents at the 6- and 2'-positions and a methylenedioxy moiety at the 4'- and 5'-positions. It is also related to or classified as benzodioxoles , 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone .
The molecule COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCCNCCCl is a member of the class of aminoacridines that is acridine which is substituted by a methoxy group at position 2, chlorine at position 6, and a {3-[(2-chloroethyl)amino]propyl}amino group at position 9. It has a role as a mutagen. It is a member of aminoacridines, a secondary amino compound, an organochlorine compound and an aromatic ether. It is a conjugate base of an acridine half-mustard(2+).
The molecule [H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O [H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O is deacetoxycephalosporin C. Its functional parent is cephalosporin C . It is a conjugate acid of deacetoxycephalosporin C(1-) . It is also related to or classified as cephalosporin  .
The molecule C(CC(=O)N)C(=O)C(=O)[O-] is a 2-oxo monocarboxylic acid anion. It has a role as a human metabolite. It derives from a glutaramate. It is a conjugate base of a 2-oxoglutaramic acid.
The molecule OC(=O)\C=C/C(O)=O.CN1CCC(CC1)=C1c2ccccc2CCc2sccc12 OC(=O)\C=C/C(O)=O.CN1CCC(CC1)=C1c2ccccc2CCc2sccc12 is A maleate salt obtained by reaction of pizotifen with one equivalent of maleic acid. It has the role of histamine antagonist . It has the role of serotonergic antagonist . It has the role of muscarinic antagonist . It is also related to or classified as maleate salt .
The molecule O1C2(C=3C(C1=O)=CC(N)=C(N)C3)C4=C(OC5=C2C=CC(O)=C5)C=C(O)C=C4 O1C2(C=3C(C1=O)=CC(N)=C(N)C3)C4=C(OC5=C2C=CC(O)=C5)C=C(O)C=C4 is 4,5-Diaminofluorescein. Its functional parent is dibenzopyran . It is also related to or classified as organic molecular entity .
The molecule Nc1c[nH+]cn1C1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O Nc1c[nH+]cn1C1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O is conjugate base of 5-amino-1-(5-phospho-D-ribosyl)imidazole. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .