Showing Metabocard for acryloyl-CoA (BASm0002630)

Common NameAcryloyl-coa
DescriptionAcrylyl-CoA is involved in alternative pathways of propionate metabolism.
Structure
Molecular FormulaC24H38N7O17P3S
Average Mass821.58000
Monoisotopic Mass821.12578
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(prop-2-enoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Name[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-[(2-{[2-(prop-2-enoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
CAS Registry Number5776-58-9
SMILESC=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 IdentifierInChI=1S/C24H38N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h4,11-13,17-19,23,34-35H,1,5-10H2,2-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1
InChI KeyPOODSGUMUCVRTR-IEXPHMLFSA-N
CHEBI IDCHEBI:57367
HMDB IDHMDB0002307
Pathways
NameSMPDB/PathBank
Propanoate metabolism
Malonic Aciduria
Methylmalonic Aciduria Due to Cobalamin-Related Disorders
Malonyl-coa decarboxylase deficiency
StateSolid
Water Solubility4.22e+00 g/l
logP-0.49
logS-2.29
pKa (Strongest Acidic)0.83
pKa (Strongest Basic)4.95
Hydrogen Acceptor Count17
Hydrogen Donor Count9
Polar Surface Area363.63 Ų
Rotatable Bond Count21
Physiological Charge-4
Formal Charge0
Refractivity176.86 m³·mol⁻¹
Polarizability71.40

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