Showing Metabocard for dihydro-4-coumaroyl-CoA (BASm0009626)
| Common Name | Dihydro-4-coumaroyl-coa |
|---|---|
| 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. |
| Structure | |
| Molecular Formula | C30H40N7O18P3S |
| Average Mass | 911.66000 |
| Monoisotopic Mass | 911.13853 |
| IUPAC Name | Not Available |
| Traditional Name | Not Available |
| CAS Registry Number | Not Available |
| SMILES | CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCc1ccc(O)cc1 |
| 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 |
| InChI Key | KGYNXBHEANIYOS-FUEUKBNZSA-J |
| CHEBI ID | CHEBI:140639 |
| HMDB ID | HMDB0304449 |
| State | Not Available |
| Water Solubility | Not Available |
| logS | Not Available |
| pKa (Strongest Acidic) | Not Available |
| pKa (Strongest Basic) | Not Available |
| Hydrogen Acceptor Count | Not Available |
| Hydrogen Donor Count | Not Available |
| Rotatable Bond Count | Not Available |
| Physiological Charge | Not Available |
| Formal Charge | Not Available |
| Polarizability | Not Available |