Structure database (LMSD)

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LM IDLMFA07050144
Common Name(E)-hexadec-2-enoyl-CoA
Systematic Name3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-hexadec-2-
enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-
oxobutyl] dihydrogen diphosphate}
Synonyms(2E)-hexadecenoyl-coenzyme A;(E)-2-hexadecenoyl-CoA;(E)-2-hexadecenoyl-
coenzyme A;(E)-hexadec-2-enoyl-coenzyme A;trans-2-hexadecenoyl-coenzyme A
Exact Mass
1003.3292 (neutral)    Calculate m/z:
FormulaC37H64N7O17P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
PubChem CID25271599
KEGG IDC05272
HMDB IDHMDB03945
CHEBI ID28935
SWISSLIPIDS IDSLM:000000444
InChIKeyJUPAQFRKPHPXLD-MSHHSVQMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39
-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(
50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,3
6,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2
,50,51,52)/b17-16+/t26-,30-,31-,32+,36-/m1/s1
SMILES[C@@H]1([C@H](O)[C@H](OP(=O)(O)O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)([C@@H](O)C(=O)
NCCC(=O)NCCSC(=O)/C=C/CCCCCCCCCCCCC)C)O1)N1C=NC2C(N)=NC=NC1=2
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms65Rings3Aromatic Rings2Rotatable Bonds33
 van der Waals
Molecular Volume
873.09Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP7.17Molar
Refractivity
241.26