Showing Metabocard for (S)-methylmalonyl-CoA (BASm0002590)
Common Name | (s)-methylmalonyl-coa |
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Description | Methylmalonyl-CoA is an intermediate in the metabolism of Propanoate. It is a substrate for Malonyl-CoA decarboxylase (mitochondrial), Methylmalonyl-CoA mutase (mitochondrial) and Methylmalonyl-CoA epimerase (mitochondrial). |
Structure | |
Molecular Formula | C25H40N7O19P3S |
Average Mass | 867.60700 |
Monoisotopic Mass | 867.13125 |
IUPAC Name | (2S)-3-[(2-{3-[(2R)-3-[({[({[(3S,4R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-2-methyl-3-oxopropanoic acid |
Traditional Name | (2s)-3-[(2-{3-[(2r)-3-{[({[(3s,4r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-2-methyl-3-oxopropanoic acid |
CAS Registry Number | 73173-91-8 |
SMILES | C[C@@H](C(=O)[O-])C(=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/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13?,16+,17+,18-,22?/m0/s1 |
InChI Key | MZFOKIKEPGUZEN-JDVCRUKVSA-N |
CHEBI ID | CHEBI:57327 |
HMDB ID | HMDB0002310 |
Pathways | |
State | Solid |
Water Solubility | 3.57e+00 g/l |
logP | -0.60 |
logS | -2.39 |
pKa (Strongest Acidic) | 0.82 |
pKa (Strongest Basic) | 4.97 |
Hydrogen Acceptor Count | 19 |
Hydrogen Donor Count | 10 |
Polar Surface Area | 400.93 Ų |
Rotatable Bond Count | 22 |
Physiological Charge | -5 |
Formal Charge | 0 |
Refractivity | 183.13 m³·mol⁻¹ |
Polarizability | 76.39 |