Structure database (LMSD)

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LM IDLMFA07050110
Common Name(2-trans,4-cis)-deca-2,4-dienoyl-CoA
Systematic Name2E,4Z-decadienoyl-CoA
Synonyms(2-trans,4-cis)-deca-2,4-dienoyl-coenzyme A;(2t,4c)-deca-2,4-dienoyl-CoA;2-
trans-4-cis-decadienoyl-CoA;2-trans-4-cis-decadienoyl-coenzyme A
Exact Mass
917.2197 (neutral)    Calculate m/z:
FormulaC31H50N7O17P3S
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]
PubChem CID6444117
HMDB IDHMDB0062344
CHEBI ID29119
InChIKeyFASAKYLWSRDQOH-IMVFQKDNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C31H50N7O17P3S/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/h8-11,18-20,24-26,30,41-42H,4-7,12-17H
2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b9-8-,11-
10+/t20-,24-,25-,26+,30-/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(/C=C/C=C\CCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms59Rings3Aromatic Rings2Rotatable Bonds26
 van der Waals
Molecular Volume
766.65Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP4.61Molar
Refractivity
213.47