Structure Database (LMSD)

Common Name
Pantothenol
Systematic Name
(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
Synonyms
  • Panthenol
LM ID
LMFA08020198
Formula
C9H19NO4
Exact Mass
Calculate m/z
205.131409
Sum Composition
NA 9:0;O3
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty amides [FA08]
N-acyl amines [FA0802]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]
Hydroxy fatty acids [FA0105]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rattus norvegicus (#10116)
Mammalia (#40674)
A rapid bioassay in rats for panthenol.,
J Am Pharm Assoc Am Pharm Assoc, 1948
Pubmed ID: 18105643

String Representations

InChiKey (Click to copy)
SNPLKNRPJHDVJA-ZETCQYMHSA-N
InChi (Click to copy)
InChI=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
SMILES (Click to copy)
C(C(C)(C)[C@@H](O)C(=O)NCCCO)O

Other Databases

Wikipedia
Panthenol
KEGG ID
C05944
HMDB ID
HMDB04231
CHEBI ID
27373
PubChem CID
131204

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 207.78
Topological Polar Surface Area 89.79
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 0.01
Molar Refractivity 53.57

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Created at
-
Updated at
16th Feb 2024