Home > Compound List > Compound details
314062-47-0 molecular structure
click picture or here to close

(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy(2-13C)hexanal

ChemBase ID: 137538
Molecular Formular: C6H12O6
Molecular Mass: 181.14853484
Monoisotopic Mass: 181.06674294
SMILES and InChIs

SMILES:
C([C@H]([C@@H]([C@@H]([13C@H](C=O)O)O)O)O)O
Canonical SMILES:
OC[C@H]([C@@H]([C@@H]([13C@H](C=O)O)O)O)O
InChI:
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1/i3+1
InChIKey:
GZCGUPFRVQAUEE-CFKSTTJVSA-N

Cite this record

CBID:137538 http://www.chembase.cn/molecule-137538.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy(2-13C)hexanal
IUPAC Traditional name
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy(2-13C)hexanal
Synonyms
D-Galactose-2-13C
D-半乳糖-2-13C
CAS Number
314062-47-0
MDL Number
MFCD00144077
PubChem SID
162231800
24868944
PubChem CID
71310055

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
454621 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310055 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.800943  H Acceptors
H Donor LogD (pH = 5.5) -3.5683608 
LogD (pH = 7.4) -3.5683777  Log P -3.5683606 
Molar Refractivity 37.3456 cm3 Polarizability 15.251392 Å3
Polar Surface Area 118.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
170-172 °C(lit.) expand Show data source
Optical Rotation
[α]25/D +79.0, c = 2 in H2O (trace NH4OH) expand Show data source
Mass Shift
M+1 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 181.14 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
13CC5H12O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 454621 external link
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.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle