bmse000062 Adonitol at BMRB

Adonitol
bmse000062 - data
bmse000886 - data
bmst000009 - theory

Adonitol

Adonit; Adonite; Adonitol; 1,2,3,4,5-Pentanepentol; Ribitol; Pentitol

Molecular Formula: C5 H12 O5
Natural Isotopic Abundance Mass: 152.1457800000
Mono-Isotopic Molecular Masses: C12N14: 152.068473496; C13N14: 157.085247685; C12N15: 152.068473496; C13N15: 157.085247685

Adonitol

InCHi String:
InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5?

isomeric and canonical SMILES:
C(C(C(C(CO)O)O)O)O

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic
pentane-1,2,3,4,5-pentol

PubChem Substance (SID):   111677718   841607   153529
PubChem Compound (CID):   827
KEGG: Compound ID   C00474
CAS Registry IDs:   28296-13-1   488-81-3   84709-28-4
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CHEBI 15963   EINECS 207-685-7   Beilstein Handbook Reference 4-01-00-02832   NSC 16868

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.