Structure database (LMSD)

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LM IDLMFA07050165
Common Name(Z)-2,3-dehydroadipoyl-CoA
Systematic Name6-carboxy-2Z-hexenoyl-CoA
Synonyms2,3-dehydroadipyl-CoA
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 CID46926263
CHEBI ID68471
InChIKeyZFXICKRXPZTFPB-FZHFFJAKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b6-4-/t15-,20-,21-,22+,26-/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(=O)/C=C\CCC(=O)O)C)O1)N1C=NC2C(N)=NC=NC1=2
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms57Rings3Aromatic Rings2Rotatable Bonds24
 van der Waals
Molecular Volume
715.03Topological Polar
Surface Area
403.00Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
23
 logP2.34Molar
Refractivity
197.06