Structure database (LMSD)

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LM IDLMFA07050391
Common Nametrans-dec-2-enoyl-CoA
Systematic Name3'-phosphoadenosine 5'-[3-(4-{[3-({2-[(2E)-dec-2-noylsulfanyl]ethyl}amino)-3-
oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate]
Synonyms(2E)-2-decenoyl-coenzyme A;(2E)-Decenoyl-CoA;2-trans-decenoyl-coenzyme A;2E-
decenoyl-CoA;2E-decenoyl-coenzyme A;trans-2,3-didehydroacyl-CoA (C10);trans-2-
decenoyl-coenzyme A;trans-Dec-2-enoyl-CoA;trans-dec-2-enoyl-coenzyme A
Exact Mass
919.2353 (neutral)    Calculate m/z:
FormulaC31H52N7O17P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110], Carbocyclic fatty acids[FA0114]
AbbrevCoA 10:1
PubChem CID24883423
KEGG IDC05275
HMDB IDHMDB03938
CHEBI ID10723
SWISSLIPIDS IDSLM:000000907
InChIKeyMGNBGCRQQFMNBM-YJHHLLFWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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)/b11-10+/t20-,24-,25-,26+,30-/m1/s1
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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(/C=C/CCCCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms59Rings3Aromatic Rings2Rotatable Bonds27
 van der Waals
Molecular Volume
769.29Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP4.83Molar
Refractivity
213.56