Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07050111
Common Name(2-trans,6-cis)-dodeca-2,6-dienoyl-CoA
Systematic Name3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E,6Z)-dodeca-2,6-
dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-
oxobutyl] dihydrogen diphosphate}
Synonyms(2-trans,6-cis)-dodeca-2,6-dienoyl-coenzyme A;(2t,6c)-dodecadienoyl-coenzyme
A;(2t,6c)-lauro-2,6-dienoyl-coenzyme A;trans,cis-2,6-laurodienoyl-coenzyme
A;trans,cis-lauro-2,6-dienoyl-coenzyme A
Exact Mass
945.2510 (neutral)    Calculate m/z:
FormulaC33H54N7O17P3S
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 CID11966194
HMDB IDHMDB0062630
CHEBI ID28387
InChIKeyBNPQDIKRZDRREL-GQUYLXGASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15
-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(
43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h8-9,12-13,20-22,26-28,32,43-44H
,4-7,10-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46
,47,48)/b9-8-,13-12+/t22-,26-,27-,28+,32-/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/CC/C=C\CCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms61Rings3Aromatic Rings2Rotatable Bonds28
 van der Waals
Molecular Volume
801.25Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP5.39Molar
Refractivity
222.70