Structure database (LMSD)

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LM IDLMFA07050096
Common Name(13Z)-3-oxodocosenoyl-CoA
Systematic Name3-oxo-13Z-docosenoyl-CoA
Synonyms(13Z)-3-ketodocosenoyl-CoA;(13Z)-3-ketodocosenoyl-coenzyme A;(13Z)-3-
oxodocosenoyl-coenzyme A
Exact Mass
1101.4024 (neutral)    Calculate m/z:
FormulaC43H74N7O18P3S
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 CID71581044
CHEBI ID74127
SWISSLIPIDS IDSLM:000000592
InChIKeyTWKFVJBYYSLPHE-SPZFTOIUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C43H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51
)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,
61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50
/h11-12,29-30,32,36-38,42,54-55H,4-10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(
H,62,63)(H2,44,47,48)(H2,57,58,59)/b12-11-/t32-,36-,37-,38+,42-/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(CC(=O)CCCCCCCCC/C=C\CCCCCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms72Rings3Aromatic Rings2Rotatable Bonds39
 van der Waals
Molecular Volume
983.04Topological Polar
Surface Area
382.77Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
22
 logP8.69Molar
Refractivity
269.36