Showing Metabocard for (2E)-decenoyl-CoA (BASm0004104)

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Common Name	(2e)-decenoyl-coa
Description	Trans-delta2-decenoyl-coa, also known as trans-dec-2-enoyl-coa tetraanion or (2e)-decenoyl-coa, is a member of the class of compounds known as medium-chain 2-enoyl coas. Medium-chain 2-enoyl coas are organic compounds containing a coenzyme A substructure linked to a medium-chain 2-enoyl chain of 5 to 12 carbon atoms. Trans-delta2-decenoyl-coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). Trans-delta2-decenoyl-coa can be found in a number of food items such as sago palm, macadamia nut, pot marjoram, and pomes, which makes trans-delta2-decenoyl-coa a potential biomarker for the consumption of these food products.
Structure
Molecular Formula	C₃₁H₄₈N₇O₁₇P₃S
Average Mass	915.74000
Monoisotopic Mass	915.20622
IUPAC Name	Not Available
Traditional Name	Not Available
CAS Registry Number	Not Available
SMILES	CCCCCCC/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 Identifier	InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/b11-10+/t20-,24-,25-,26+,30-/m1/s1
InChI Key	MGNBGCRQQFMNBM-YJHHLLFWSA-J
CHEBI ID	CHEBI:61406
HMDB ID	HMDB0304511
State	Not Available
Water Solubility	Not Available
logS	Not Available
pKa (Strongest Acidic)	Not Available
pKa (Strongest Basic)	Not Available
Hydrogen Acceptor Count	Not Available
Hydrogen Donor Count	Not Available
Rotatable Bond Count	Not Available
Physiological Charge	Not Available
Formal Charge	Not Available
Polarizability	Not Available

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