Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:37:48 UTC
Update Date2024-04-30 19:40:47 UTC
Metabolite IDMMDBc0029693
Metabolite Identification
Common NameAcrylyl-CoA
DescriptionAcrylyl-CoA is involved in alternative pathways of propionate metabolism.
Structure
Synonyms
ValueSource
Acryloyl coenzyme AHMDB
Acryloyl-CoAHMDB
Acryloyl-coenzyme AHMDB
Acrylyl coenzyme AHMDB
Acrylyl-coenzyme AHMDB
CoA S-2-PropenoateHMDB
CoA S-2-Propenoic acidHMDB
CoA S-AcrylateHMDB
coenzyme A S-2-PropenoateHMDB
coenzyme A S-2-Propenoic acidHMDB
coenzyme A S-AcrylateHMDB
Propenoyl-CoAHMDB
Thioacrylic acid S-ester with coenzyme AHMDB
Molecular FormulaC24H38N7O17P3S
Average Mass821.582
Monoisotopic Mass821.125773051
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
SMILES
CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)C(O)C(=O)NCCC(=O)NCCSC(=O)C=C
InChI Identifier
InChI=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-UXYNFSPESA-N