Structure database (LMSD)

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LM IDLMFA07050013
Common Name3-oxo-dodecanoyl-CoA
Systematic Name3-oxo-dodecanoyl-CoA
Synonyms3-Oxododecanoyl-CoA
Exact Mass
963.2615 (neutral)    Calculate m/z:
FormulaC33H56N7O18P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102], Oxo fatty acids[FA0106], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110], Carbocyclic fatty acids[FA0114]
PubChem CID16061158
KEGG IDC05263
HMDB IDHMDB0062368
CHEBI ID27868
InChIKeyHQANBZHVWIDNQZ-CQGYPEFWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12
-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)
26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-20,22,26-28,32,44-45H,4-1
8H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t22-,26
?,27+,28+,32-/m1/s1
SMILES[H][C@@](C(COP(O)(OP(O)(=O)OC[C@@H]1[C@@H](C([C@@H](O1)N1C=NC2C(=NC=NC1=2)N)O)OP
(O)(O)=O)=O)(C)C)(C(=O)NCCC(=O)NCCSC(CC(=O)CCCCCCCCC)=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms62Rings3Aromatic Rings2Rotatable Bonds30
 van der Waals
Molecular Volume
812.68Topological Polar
Surface Area
382.77Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
22
 logP5.02Molar
Refractivity
223.28