(2S,3R,4R,5S)-2,3,4,5-tetrahydroxy(1-13C)hexanal

• ChemBase ID: 135205
• Molecular Formular: C6H12O5
• Molecular Mass: 165.14913484
• Monoisotopic Mass: 165.07182832
• SMILES: C[C@@H]([C@H]([C@H]([C@@H]([13CH]=O)O)O)O)O
• Canonical SMILES: O=[13CH][C@H]([C@@H]([C@@H]([C@@H](O)C)O)O)O
• InChI: InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m0/s1/i2+1
• InChIKey: PNNNRSAQSRJVSB-ZAHPDWKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,5S)-2,3,4,5-tetrahydroxy(1-^1^3C)hexanal
• IUPAC Traditional name: (2S,3R,4R,5S)-2,3,4,5-tetrahydroxy(1-^1^3C)hexanal
• Synonyms: 6-Deoxy-L-galactose-1-13C; L-Fucose-1-13C; 6-脱氧-L-半乳糖-1-13C; L-(-)-岩藻糖-1-13C

Database IDs

• MDL Number: MFCD01075539
• PubChem SID: 162229480
• PubChem CID: 71309149

CALCULATED PROPERTIES

• Acid pKa: 11.839088
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.5214508
• LogD (pH = 7.4): -2.5214665
• Log P: -2.5214505
• Molar Refractivity: 35.8019 cm^3
• Polarizability: 14.534815 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+1

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 165.15 by atom % calculation
• Empirical Formula (Hill Notation): 13CC5H12O5

DETAILS

Sigma Aldrich - 605425

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.