Structure database (LMSD)

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LM IDLMFA07050328
Common NameHexanoyl-CoA
Systematic NameHexanoyl-CoA
SynonymsCoenzyme A, S-hexanoate;Hexanoyl-coenzyme A;S-Hexanoyl-coenzym-A;S-hexanoyl-
CoA;S-hexanoyl-coenzyme-A;caproyl-CoA;caproyl-coenzyme A;n-hexanoyl-CoA;n-
hexanoyl-coenzyme A
Exact Mass
865.1884 (neutral)    Calculate m/z:
FormulaC27H46N7O17P3S
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 CID449118
KEGG IDC05270
HMDB IDHMDB0002845
CHEBI ID27540
InChIKeyOEXFMSFODMQEPE-HDRQGHTBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,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(CCCCC)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms55Rings3Aromatic Rings2Rotatable Bonds24
 van der Waals
Molecular Volume
702.73Topological Polar
Surface Area
365.70Hydrogen
Bond Donors
9Hydrogen
Bond Acceptors
21
 logP3.50Molar
Refractivity
195.19