Showing Metabocard for (2E)-hexadecenedioyl-CoA (BASm0006052)

Not AvailableNot AvailableNot Available
Common Name(2e)-hexadecenedioyl-coa
DescriptionAn acyl-CoA oxoanion that is the pentaanion of (2E)-hexadecenedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3.
Structure
Molecular FormulaC37H57N7O19P3S
Average Mass1028.87300
Monoisotopic MassNot Available
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILESCC(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-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCCCCCCCCCC(=O)[O-]
InChI IdentifierInChI=1S/C37H62N7O19P3S/c1-37(2,32(50)35(51)40-18-17-26(45)39-19-20-67-28(48)16-14-12-10-8-6-4-3-5-7-9-11-13-15-27(46)47)22-60-66(57,58)63-65(55,56)59-21-25-31(62-64(52,53)54)30(49)36(61-25)44-24-43-29-33(38)41-23-42-34(29)44/h14,16,23-25,30-32,36,49-50H,3-13,15,17-22H2,1-2H3,(H,39,45)(H,40,51)(H,46,47)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-5/b16-14+/t25-,30-,31-,32+,36-/m1/s1
InChI KeySJBSPCRLRGPAHQ-OHCWBFRRSA-I
CHEBI IDCHEBI:77075
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 Charge-5
PolarizabilityNot Available

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