Structure database (LMSD)

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LM IDLMFA07050346
Common Namemalonyl-CoA methyl ester
Systematic Name3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(3-methoxy-3-
oxopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen
diphosphate}
Synonyms5'-O-[hydroxy({hydroxy[(15-hydroxy-16,16-dimethyl-3,5,10,14-tetraoxo-2-oxa-6-
thia-9,13-diazaheptadecan-17-yl)oxy]phosphoryl}oxy)phosphoryl]adenosine 3'-
(dihydrogen phosphate);malonyl-coenzyme A methyl ester
Exact Mass
867.1313 (neutral)    Calculate m/z:
FormulaC25H40N7O19P3S
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassFatty acyl CoAs [FA0705]
PubChem CID56928103
CHEBI ID71244
InChIKeyCHQAJZULNPRMEN-FZEDXVDRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H40N7O19P3S/c1-25(2,20(37)23(38)28-5-4-14(33)27-6-7-55-16(35)8-15(34
)46-3)10-48-54(44,45)51-53(42,43)47-9-13-19(50-52(39,40)41)18(36)24(49-13)32-12-
31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,36-37H,4-10H2,1-3H3,(H,27,33)(H,28
,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,18-,19-,20?,24-/m1/s1
SMILESS(CCNC(=O)CCNC(C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O
)[C@@H](O1)N1C=NC2C(N)=NC=NC1=2)=O)C(CC(=O)OC)=O
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms55Rings3Aromatic Rings2Rotatable Bonds23
 van der Waals
Molecular Volume
683.07Topological Polar
Surface Area
392.00Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
23
 logP1.48Molar
Refractivity
187.68