Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-24 09:51:32 UTC |
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Update Date | 2021-09-24 09:51:32 UTC |
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HMDB ID | HMDB0304449 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | p-dihydrocoumaroyl-CoA |
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Description | P-dihydrocoumaroyl-coa is also known as 4-hydroxydihydrocinnamoyl-coa. P-dihydrocoumaroyl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). P-dihydrocoumaroyl-coa can be found in a number of food items such as chinese mustard, half-highbush blueberry, muskmelon, and black radish, which makes P-dihydrocoumaroyl-coa a potential biomarker for the consumption of these food products. |
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Structure | [H][C@](O)(C([O-])=NCCC([O-])=NCCSC(=O)CCC1=CC=C([O-])C=C1)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)([O-])=O InChI=1S/C30H44N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-4,6-7,15-16,19,23-25,29,38,41-42H,5,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t19-,23-,24-,25+,29-/m1/s1 |
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Synonyms | Value | Source |
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(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[3-(4-oxidophenyl)propanoyl]sulfanyl}ethyl)carboximidato]ethyl}butanecarboximidic acid | Generator | (2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[3-(4-oxidophenyl)propanoyl]sulphanyl}ethyl)carboximidato]ethyl}butanecarboximidate | Generator | (2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[3-(4-oxidophenyl)propanoyl]sulphanyl}ethyl)carboximidato]ethyl}butanecarboximidic acid | Generator | 4-Hydroxydihydrocinnamoyl-CoA | MetaCyc | P-Dihydrocoumaroyl-CoA | MetaCyc |
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Chemical Formula | C30H40N7O18P3S |
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Average Molecular Weight | 911.66 |
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Monoisotopic Molecular Weight | 911.138533964 |
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IUPAC Name | (2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[3-(4-oxidophenyl)propanoyl]sulfanyl}ethyl)carboximidato]ethyl}butanecarboximidate |
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Traditional Name | (2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[3-(4-oxidophenyl)propanoyl]sulfanyl}ethyl)carboximidato]ethyl}butanecarboximidate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@](O)(C([O-])=NCCC([O-])=NCCSC(=O)CCC1=CC=C([O-])C=C1)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)([O-])=O |
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InChI Identifier | InChI=1S/C30H44N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-4,6-7,15-16,19,23-25,29,38,41-42H,5,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t19-,23-,24-,25+,29-/m1/s1 |
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InChI Key | KGYNXBHEANIYOS-FUEUKBNZSA-J |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acyl thioesters |
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Direct Parent | Acyl CoAs |
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Alternative Parents | |
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Substituents | - Coenzyme a or derivatives
- Purine ribonucleoside 3',5'-bisphosphate
- Purine ribonucleoside bisphosphate
- Purine ribonucleoside diphosphate
- Ribonucleoside 3'-phosphate
- Pentose phosphate
- Pentose-5-phosphate
- Beta amino acid or derivatives
- Glycosyl compound
- N-glycosyl compound
- 6-aminopurine
- Monosaccharide phosphate
- Organic pyrophosphate
- Imidazopyrimidine
- Purine
- Aminopyrimidine
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Alkyl phosphate
- Monocyclic benzene moiety
- Fatty amide
- Monosaccharide
- N-acyl-amine
- N-substituted imidazole
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Imidolactam
- Benzenoid
- Pyrimidine
- Tetrahydrofuran
- Imidazole
- Heteroaromatic compound
- Azole
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxamide group
- Carbothioic s-ester
- Thiocarboxylic acid ester
- Amino acid or derivatives
- Oxacycle
- Azacycle
- Sulfenyl compound
- Organoheterocyclic compound
- Carboxylic acid derivative
- Thiocarboxylic acid or derivatives
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary amine
- Alcohol
- Amine
- Carbonyl group
- Organic nitrogen compound
- Organosulfur compound
- Organic anion
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available |
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