Structure database (LMSD)

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LM IDLMFA07050292
Common NameButyryl-CoA
Systematic Name3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(butanoylsulfanyl)ethyl]amino}-3-
oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)
Synonyms4:0-CoA;Butyryl-CoA;Butyryl-coa;Butyryl-coenzyme A;C4:0-CoA;Coenzyme A, S-
butanoate;S-Butyryl-coenzym-A;S-butanoyl-CoA;S-butanoyl-coenzyme A;S-butyryl-
CoA;S-butyryl-coenzyme A;butanoyl-CoA;butanoyl-coenzyme A
Exact Mass
837.1571 (neutral)    Calculate m/z:
FormulaC25H42N7O17P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
PubChem CID122283
KEGG IDC00136
HMDB IDHMDB01088
CHEBI ID15517
SWISSLIPIDS IDSLM:000001035
InChIKeyCRFNGMNYKDXRTN-CITAKDKDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)1
1-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-
21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H
,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/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(CCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms53Rings3Aromatic Rings2Rotatable Bonds22
 van der Waals
Molecular Volume
668.13Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP2.72Molar
Refractivity
185.95