Structure database (LMSD)

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LM IDLMFA07050160
Common Name(S)-3-hydroxyoctanoyl-CoA
Systematic Name3S-hydroxyoctanoyl-CoA
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 CID11966216
KEGG IDC05266
HMDB IDHMDB03940
CHEBI ID28632
SWISSLIPIDS IDSLM:000001025
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
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(C[C@@H](O)CCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
MS Spectra-     
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