Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07050117
Common Name(3S)-3-Hydroxyadipyl-CoA
Systematic Name(4R)-6-{[2-(3-{3-[({[({[(2S,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-
(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)
phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)
ethyl]sulfanyl}-4-hydroxy-6-oxohexanoic acid
Synonyms-
Exact Mass
911.1575 (neutral)    Calculate m/z:
FormulaC27H44N7O20P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
PubChem Compound ID (CID)53481427
METABOLOMICS ID-
KEGG IDC14145
HMDB IDHMDB12475
YMDB ID-
CHEBI ID-
InChIKeyOTEACGAEDCIMBS-NOTSHUFBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35
)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-
15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H
,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,15+,2
0+,21+,22-,26+/m0/s1
SMILESCC(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)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCC(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms58Rings3Aromatic Rings2Rotatable Bonds25
 van der Waals
Molecular Volume
726.46Topological Polar
Surface Area
423.23Hydrogen
Bond Donors
11Hydrogen
Bond Acceptors
24
 logP1.82Molar
Refractivity
199.05    
logo LIPID MAPS is funded by a Wellcome Trust.