Structure database (LMSD)

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LM IDLMFA07050161
Common Name(S)-3-hydroxypalmitoyl-CoA
Systematic Name3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-
hydroxyhexadecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-
oxobutyl] dihydrogen diphosphate}
Synonyms(S)-3-hydroxyhexadecanoyl-coenzyme A;(S)-3-hydroxypalmitoyl-coenzyme A
Exact Mass
1021.3398 (neutral)    Calculate m/z:
FormulaC37H66N7O18P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
PubChem Compound ID (CID)11966179
METABOLOMICS ID-
KEGG ID-
HMDB ID-
YMDB ID-
CHEBI ID27402
InChIKeyDEHLMTDDPWDRDR-BCIKBWLNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18
-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-
63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,4
5,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52
,53)/t25-,26+,30+,31+,32-,36+/m0/s1
SMILESCCCCCCCCCCCCC[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@H](O)[C@@H]1OP(O)(O)=O)[n]1c[n]c2c(N)[n]c[n]c12
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms66Rings3Aromatic Rings2Rotatable Bonds34
 van der Waals
Molecular Volume
884.52Topological Polar
Surface Area
385.93Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
22
 logP6.65Molar
Refractivity
243.26    
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