Structure database (LMSD)

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LM IDLMFA07050271
Common Name6-hydroxycyclohex-1-ene-1-carbonyl-CoA
Systematic Name6-hydroxycyclohex-1-ene-1-carbonyl-CoA
Synonyms-
Exact Mass
891.1676 (neutral)    Calculate m/z:
FormulaC28H44N7O18P3S
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 CID9543130
KEGG IDC06749
HMDB IDHMDB12179
CHEBI ID15505
InChIKeyWBCJUEJWJADAGR-CRVKRRNDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,16-17,20-22,26,36,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t16?,17-,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(C2C(O)CCCC=2)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms57Rings4Aromatic Rings2Rotatable Bonds21
 van der Waals
Molecular Volume
713.82Topological Polar
Surface Area
385.93Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
22
 logP2.67Molar
Refractivity
199.50