Structure database (LMSD)

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LM IDLMFA07050313
Common Namedecanoyl-CoA
Systematic Name3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(decanoylsulfanyl)ethyl]amino}-3-
oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)
Synonyms10:0-CoA;C10:0-CoA;Coenzyme A, S-decanoate;Decanoyl-coenzyme A;capryl-
CoA;capryl-coenzyme A
Exact Mass
921.2510 (neutral)    Calculate m/z:
FormulaC31H54N7O17P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110], Carbocyclic fatty acids[FA0114]
PubChem CID164800
KEGG IDC05274
HMDB IDHMDB06404
CHEBI ID28493
SWISSLIPIDS IDSLM:000000709
InChIKeyCNKJPHSEFDPYDB-HSJNEKGZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t20-,24-,25-,26+,30-/m1/s1
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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(CCCCCCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms59Rings3Aromatic Rings2Rotatable Bonds28
 van der Waals
Molecular Volume
771.93Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP5.06Molar
Refractivity
213.66