Structure database (LMSD)

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LM IDLMFA07050160
Common Name(S)-3-hydroxyoctanoyl-CoA
Systematic Name3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-
hydroxyoctanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-
oxobutyl] dihydrogen diphosphate}
Synonyms(S)-3-hydroxycapryloyl-coenzyme A;(S)-3-hydroxyoctanoyl-coenzyme A
Exact Mass
909.2146 (neutral)    Calculate m/z:
FormulaC29H50N7O18P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
PubChem Compound ID (CID)11966216
METABOLOMICS ID-
KEGG ID-
HMDB ID-
YMDB ID-
CHEBI ID28632
InChIKeyATVGTMKWKDUCMS-OTOYJEMWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42
)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-
18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H
,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,18+,22+,23+,24
-,28+/m0/s1
SMILESCCCCC[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 Atoms58Rings3Aromatic Rings2Rotatable Bonds26
 van der Waals
Molecular Volume
746.12Topological Polar
Surface Area
385.93Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
22
 logP3.53Molar
Refractivity
206.32    
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