Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:37:14 UTC
Update Date2024-04-30 19:40:33 UTC
Metabolite IDMMDBc0029679
Metabolite Identification
Common NameTiglyl-CoA
DescriptionTiglyl-CoA is a metabolite in the degradation of isoleucine to propionic acid pathway. It is a substrate of enoyl-CoA hydratase-isomerase [EC:4.2.1.17] and converted to (2S,3S)-3-Hydroxy-2-methylbutanoyl-CoA.
Structure
Synonyms
ValueSource
(e)-2-Methylcrotonoyl-CoAHMDB
(e)-2-Methylcrotonoyl-coenzyme AHMDB
2-Methylbut-2-enoyl-CoAHMDB
2-Methylbut-2-enoyl-coenzyme AHMDB
2-Methylcrotanoyl-CoAHMDB
2-Methylcrotanoyl-coenzyme AHMDB
2-Methylcrotonoyl-CoAHMDB
2-Methylcrotonoyl-coenzyme AHMDB
2-Methylcrotonyl-CoAHMDB
2-Methylcrotonyl-coenzyme AHMDB
Methylcrotonoyl-CoAHMDB
Methylcrotonoyl-coenzyme AHMDB
Methylcrotonyl-CoAHMDB
Methylcrotonyl-coenzyme AHMDB
Tigloyl-CoAHMDB
Tigloyl-coenzyme AHMDB
Tiglyl-coenzyme AHMDB
trans-2-Methylbut-2-enoyl-CoAHMDB
trans-2-Methylbut-2-enoyl-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-{[(2E)-2-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-{[(2E)-2-methylbut-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
[H]\C(C)=C(\C)C(=O)SCCN=C(O)CCN=C(O)C([H])(O)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/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/b14-5+/t15-,18-,19-,20?,24-/m1/s1
InChI KeyPMWATMXOQQZNBX-APMDNKNFSA-N