Showing Metabocard for 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA (BASm0002604)
| Common Name | 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-coa |
|---|---|
| Description | This compound belongs to the family of Acyl CoAs. These are organic compounds contaning a coenzyme A substructure linked to another moeity through an ester bond. |
| Structure | |
| Molecular Formula | C32H52N7O20P3S |
| Average Mass | 979.77600 |
| Monoisotopic Mass | 979.22007 |
| IUPAC Name | 3-[2-({2-[(3-{[(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-2-oxoethyl]-3-hydroxy-7-methyloct-6-enoic acid |
| Traditional Name | 3-[2-({2-[(3-{[(2r)-4-[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-2-oxoethyl]-3 |
| CAS Registry Number | Not Available |
| SMILES | CC(C)=CCCC(O)(CC(=O)[O-])CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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-] |
| InChI Identifier | InChI=1S/C32H52N7O20P3S/c1-18(2)6-5-8-32(47,12-21(41)42)13-22(43)63-11-10-34-20(40)7-9-35-29(46)26(45)31(3,4)15-56-62(53,54)59-61(51,52)55-14-19-25(58-60(48,49)50)24(44)30(57-19)39-17-38-23-27(33)36-16-37-28(23)39/h6,16-17,19,24-26,30,44-45,47H,5,7-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t19-,24-,25-,26+,30-,32?/m1/s1 |
| InChI Key | ATTJZXQHBIJXLV-AWVQIHIZSA-N |
| CHEBI ID | CHEBI:57341 |
| HMDB ID | HMDB0060372 |
| State | Not Available |
| Water Solubility | 5.46e+00 g/l |
| logP | -0.02 |
| logS | -2.25 |
| pKa (Strongest Acidic) | 0.82 |
| pKa (Strongest Basic) | 4.88 |
| Hydrogen Acceptor Count | 22 |
| Hydrogen Donor Count | 11 |
| Polar Surface Area | 428.14 Ų |
| Rotatable Bond Count | 27 |
| Physiological Charge | -4 |
| Formal Charge | 0 |
| Refractivity | 218.47 m³·mol⁻¹ |
| Polarizability | 92.04 |