Structure database (LMSD)

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LM IDLMFA07050235
Common Name3-Methylglutaconyl-CoA
Systematic Name(3E)-5-{[2-(3-{3-[({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)
oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-
hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-3-methyl-5-oxopent-3-
enoic acid
Synonyms-
Exact Mass
893.1469 (neutral)    Calculate m/z:
FormulaC27H42N7O19P3S
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]
AbbrevCoA 6:2;O2
PubChem CID5462214
KEGG IDC03231
HMDB IDHMDB0001057
CHEBI ID15488
InChIKeyGXKSHRDAHFLWPN-NTEUORMPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H42N7O19P3S/c1-14(8-17(36)37)9-18(38)57-7-6-29-16(35)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-21(52-54(42,43)44)20(39)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h9,12-13,15,20-22,26,39-40H,4-8,10-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b14-9+
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SMILES
S(C(/C=C(\C)/CC(=O)O)=O)CCNC(CCNC(C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(N2C=NC3=C(N)N=CN=C23)O1)O)OP(=O)(O)O)O)=O)=O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms57Rings3Aromatic Rings2Rotatable Bonds23
 van der Waals
Molecular Volume
715.03Topological Polar
Surface Area
403.00Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
23
 logP2.34Molar
Refractivity
197.06