Showing Metabocard for (3S)-citryl-CoA (BASm0002587)
| Common Name | (3s)-citryl-coa |
|---|---|
| Description | (3S)-Citryl-CoA is an (S)-3-hydroxyacyl-CoA having (3S)-citryl as the S-acyl group. It is a substrate for the enzyme citryl-CoA lyase (EC 4.1.3.34), an enzyme that catalyzes the chemical reaction (3S)-citryl-CoA <=> acetyl-CoA + oxaloacetate |
| Structure | |
| Molecular Formula | C27H42N7O22P3S |
| Average Mass | 941.64200 |
| Monoisotopic Mass | 941.13165 |
| IUPAC Name | 2-[2-({2-[(3-{[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]-2-hydroxybutanedioic acid |
| Traditional Name | 2-{2-[(2-{[3-({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}-2-hydr |
| 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)C[C@@](O)(CC(=O)[O-])C(=O)[O-] |
| InChI Identifier | InChI=1S/C27H42N7O22P3S/c1-26(2,20(40)23(41)30-4-3-14(35)29-5-6-60-16(38)8-27(44,25(42)43)7-15(36)37)10-53-59(50,51)56-58(48,49)52-9-13-19(55-57(45,46)47)18(39)24(54-13)34-12-33-17-21(28)31-11-32-22(17)34/h11-13,18-20,24,39-40,44H,3-10H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,42,43)(H,48,49)(H,50,51)(H2,28,31,32)(H2,45,46,47)/t13-,18-,19-,20?,24-,27?/m1/s1 |
| InChI Key | IHVFHZGGMJDGGZ-CLSGQFMISA-N |
| CHEBI ID | CHEBI:57321 |
| State | Not Available |
| Water Solubility | 5.60e+00 g/l |
| logP | -0.64 |
| logS | -2.23 |
| pKa (Strongest Acidic) | Not Available |
| pKa (Strongest Basic) | Not Available |
| Hydrogen Acceptor Count | 24 |
| Hydrogen Donor Count | 12 |
| Polar Surface Area | 465.44 Ų |
| Rotatable Bond Count | 25 |
| Physiological Charge | Not Available |
| Formal Charge | 0 |
| Refractivity | 196.23 m³·mol⁻¹ |
| Polarizability | 81.66 |