Structure database (LMSD)

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LM IDLMFA07050211
Common Name3-hydroxyadipyl-CoA
Systematic Name3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxy-3-hydroxypentanoyl)
sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl]
dihydrogen diphosphate}
Synonyms3-hydroxyadipoyl-CoA;3-hydroxyadipoyl-coenzyme A;S-(5-carboxy-3-
hydroxypentanoyl)-CoA;S-(5-carboxy-3-hydroxypentanoyl)-coenzyme A
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)9543337
METABOLOMICS ID-
KEGG ID-
HMDB ID-
YMDB ID-
CHEBI ID71038
InChIKeyOTEACGAEDCIMBS-FOLKQPSDSA-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-/m1/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)CC(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    
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