Structure database (LMSD)

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LM IDLMFA07050239
Common Name3-oxodecanoyl-CoA
Systematic Name3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-
[(3-oxodecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen
diphosphate}
Synonyms3-ketodecanoyl-CoA;3-ketodecanoyl-coenzyme A;3-oxodecanoyl-coenzyme A
Exact Mass
935.2302 (neutral)    Calculate m/z:
FormulaC31H52N7O18P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
PubChem Compound ID (CID)11966155
KEGG IDC05265
HMDB IDHMDB03939
CHEBI ID28528
InChIKeyAZCVXMAPLHSIKY-HSJNEKGZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34
-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)
30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-
3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t20-,24-,25-,
26+,30-/m1/s1
SMILESCCCCCCCC(=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 Atoms60Rings3Aromatic Rings2Rotatable Bonds28
 van der Waals
Molecular Volume
778.08Topological Polar
Surface Area
382.77Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
22
 logP4.24Molar
Refractivity
214.05    
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