Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA08020198
Common NamePantothenol
Systematic Name(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
Synonyms-
Exact Mass
205.1314 (neutral)    Calculate m/z:
FormulaC9H19NO4
CategoryFatty Acyls [FA]
Main ClassFatty amides [FA08]
Sub ClassN-acyl amines [FA0802]
PubChem Compound ID (CID)131204
KEGG IDC05944
HMDB IDHMDB04231
CHEBI ID27373
InChIKeySNPLKNRPJHDVJA-ZETCQYMHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,
14)/t7-/m0/s1
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCCO
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms14Rings0Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
207.78Topological Polar
Surface Area
89.79Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
4
 logP0.01Molar
Refractivity
53.57    
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