BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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D-Panthenol

Graphical representations:

D-Panthenol image

Molecular Formula: C9 H19 N O4

Natural Isotopic Abundance Mass: 205.25146

Mono-Isotopic Molecular Masses:

  • C12N14: 205.1314081035
  • C13N14: 214.1616016437
  • C12N15: 206.1284429967
  • C13N15: 215.1586365369

InCHi String: 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

canonical SMILES: CC(C)(CO)C(C(=O)NCCCO)O

isomeric SMILES: CC(C)(CO)[C@H](C(=O)NCCCO)O

PUBCHEM iupac NAME: PUBCHEM iupac CAS NAME
(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide

PUBCHEM iupac TRADITIONAL NAME
(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-butyramide

PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-butanamide

PubChem Substance (SID):   85165234   24886961   12075278
PubChem Compound (CID):   131204
KEGG: Compound ID   C05944
CAS Registry IDs:   81-13-0
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 76200_FLUKA   ChemBank SPBio_002004   DiscoveryGate 733846   ZINC ZINC01530303   PDSP Prestwick_529

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.