Structure database (LMSD)

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LM IDLMFA07050108
Common Name(2S)-ethylmalonyl-CoA
Systematic Name3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2S)-2-
carboxybutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-
dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms(2S)-2-ethylmalonyl-CoA;(2S)-ethylmalonyl coenzyme A;(S)-2-ethylmalonyl-CoA;(S)
-ethylmalonyl coenzyme A;(S)-ethylmalonyl-CoA
Exact Mass
881.1469 (neutral)    Calculate m/z:
FormulaC26H42N7O19P3S
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 CID49852422
HMDB IDHMDB0059619
CHEBI ID60907
InChIKeyVUGZQVCBBBEZQE-UQCJFRAESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(3
6)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-
12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H
,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t13-,14+,17+,18+,19
-,23+/m0/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(=O)[C@@H](CC)C(O)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms56Rings3Aromatic Rings2Rotatable Bonds23
 van der Waals
Molecular Volume
700.37Topological Polar
Surface Area
403.00Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
23
 logP2.03Molar
Refractivity
192.46