Showing Metabocard for (2E)-2-methylbut-2-enoyl-CoA (BASm0002600)

Not AvailableNot AvailableNot Available
Common Name(2e)-2-methylbut-2-enoyl-coa
Description(e)-2-methylcrotonoyl-coa, also known as trans-2-methylbut-2-enoyl-coa or tigloyl-coa, is a member of the class of compounds known as acyl coas. Acyl coas are organic compounds containing a coenzyme A substructure linked to an acyl chain (e)-2-methylcrotonoyl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). (e)-2-methylcrotonoyl-coa can be found in a number of food items such as alaska blueberry, loquat, kai-lan, and lentils, which makes (e)-2-methylcrotonoyl-coa a potential biomarker for the consumption of these food products.
Structure
Molecular FormulaC26H38N7O17P3S
Average Mass845.61000
Monoisotopic Mass845.12797
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILESC/C=C(\C)C(=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/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)/p-4/b14-5+/t15-,18-,19-,20+,24-/m1/s1
InChI KeyPMWATMXOQQZNBX-DKBZLLMOSA-J
CHEBI IDCHEBI:57337
HMDB IDHMDB0303987
StateNot Available
Water SolubilityNot Available
logSNot Available
pKa (Strongest Acidic)Not Available
pKa (Strongest Basic)Not Available
Hydrogen Acceptor CountNot Available
Hydrogen Donor CountNot Available
Rotatable Bond CountNot Available
Physiological ChargeNot Available
Formal ChargeNot Available
PolarizabilityNot Available

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