Structure Database (LMSD)

Common Name
Pantothenic acid
Systematic Name
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
Synonyms
  • vitamin B5
LM ID
LMFA08020419
Formula
C9H17NO5
Exact Mass
Calculate m/z
219.110674
Sum Composition
NA 9:1;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry
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Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty amides [FA08]
N-acyl amines [FA0802]

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)
GHOKWGTUZJEAQD-ZETCQYMHSA-N
InChi (Click to copy)
InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
SMILES (Click to copy)
C(C(C)(C)[C@@H](O)C(=O)NCCC(=O)O)O

Other Databases

Wikipedia
Pantothenic acid
KEGG ID
C00864
CHEBI ID
46905
PubChem CID
6613
PDB ID
PAU
GuidePharm ID
4668

Calculated Physicochemical Properties

Heavy Atoms 15
Rings
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 213.93
Topological Polar Surface Area 106.86
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP -0.19
Molar Refractivity 53.63

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Created at
16th Feb 2024
Updated at
16th Feb 2024