Structure database (LMSD)

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LM IDLMFA07050033
Common Name3-hydroxymyristoyl-CoA
Systematic Name3S-hydroxytetradecanoyl-CoA
Synonyms(S)-3-hydroxymyristoyl-CoA; (S)-3-hydroxymyristoyl-Coenzyme A
Exact Mass
993.3085 (neutral)    Calculate m/z:
FormulaC35H62N7O18P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
PubChem Compound ID (CID)44256592
METABOLOMICS ID-
KEGG ID-
HMDB ID-
YMDB ID-
CHEBI ID-
InChIKeyOXBHKMHNDGRDCZ-GEDRAUPESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25
(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,
50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-4
7H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t
23-,24+,28?,29-,30-,34+/m0/s1
SMILESCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC
[C@@H]1O[C@@H](C(O)[C@@H]1OP(O)(O)=O)[n]1c[n]c2c(N)[n]c[n]c12
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms64Rings3Aromatic Rings2Rotatable Bonds32
 van der Waals
Molecular Volume
849.92Topological Polar
Surface Area
385.93Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
22
 logP5.87Molar
Refractivity
234.03    
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