Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:36:31 UTC
Update Date2024-04-30 19:40:14 UTC
Metabolite IDMMDBc0029661
Metabolite Identification
Common Name3-Methylcrotonyl-CoA
Description3-Methylcrotonyl-CoA is an essential metabolite for leucine metabolism.
Structure
Synonyms
ValueSource
3-Methylbut-2-enoyl-CoAHMDB
3-Methylbut-2-enoyl-coenzyme AHMDB
3-Methylcrotonoyl-CoAHMDB
3-Methylcrotonoyl-coenzyme AHMDB
3-Methylcrotonyl-coenzyme AHMDB
b-Methylcrotonyl-CoA (HMDB01493HMDB
b-Methylcrotonyl-coenzyme A (HMDB01493HMDB
beta-Methylcrotonoyl-CoAHMDB
beta-Methylcrotonoyl-coenzyme AHMDB
beta-Methylcrotonyl-CoA (HMDB01493HMDB
beta-Methylcrotonyl-coenzyme A (HMDB01493HMDB
Dimethylacryloyl-CoAHMDB
Dimethylacryloyl-coenzyme AHMDB
Molecular FormulaC26H42N7O17P3S
Average Mass849.635
Monoisotopic Mass849.157073179
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-[(3-methylbut-2-enoyl)sulfanyl]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-[(3-methylbut-2-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
CAS Registry Number793193-48-3
SMILES
[H]C(O)(C(O)=NCCC(O)=NCCSC(=O)C=C(C)C)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O
InChI Identifier
InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21?,25-/m1/s1
InChI KeyBXIPALATIYNHJN-TVCSPYKZSA-N