Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:40:01 UTC
Update Date2022-08-31 18:21:55 UTC
Metabolite IDMMDBc0031579
Metabolite Identification
Common Name2-Oxepin-2(3H)-ylideneacetyl-CoA
Description2-Oxepin-2(3h)-ylideneacetyl-CoA is a member of the chemical class known as Coenzyme A and Derivatives. These are derivative of vitamin B5 containing a 4'-phosphopantetheine moiety attached to a diphospho-adenosine.
Structure
Synonyms
ValueSource
Oxepin-CoAChEBI
Molecular FormulaC29H42N7O18P3S
Average Mass901.666
Monoisotopic Mass901.151987801
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-[(2-{[2-({2-[(2Z)-2,3-dihydrooxepin-2-ylidene]acetyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
Traditional Nameoxepin-CoA
CAS Registry NumberNot Available
SMILES
O[C@H](C(C)(C)COP(=O)(O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(=O)NCCC(=O)NCCSC(=O)\C=C1\CC=CC=CO1
InChI Identifier
InChI=1S/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-8-7-19(37)31-9-11-58-20(38)12-17-6-4-3-5-10-49-17)14-51-57(47,48)54-56(45,46)50-13-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-5,10,12,15-16,18,22-24,28,39-40H,6-9,11,13-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b17-12-/t18-,22-,23-,24+,28-/m1/s1
InChI KeyZQZCWPBSHHYCMM-BETJHJQZSA-N