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30737-83-8 molecular structure
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(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(2-2H)hexanal

ChemBase ID: 137724
Molecular Formular: C6H12O6
Molecular Mass: 180.15588
Monoisotopic Mass: 180.0633881
SMILES and InChIs

SMILES:
[C@H](C=O)([C@H]([C@@H]([C@@H](CO)O)O)O)O
Canonical SMILES:
OC[C@H]([C@H]([C@@H]([C@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
InChIKey:
GZCGUPFRVQAUEE-SLPGGIOYSA-N

Cite this record

CBID:137724 http://www.chembase.cn/molecule-137724.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(2-2H)hexanal
IUPAC Traditional name
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(2-2H)hexanal
Synonyms
Deuterated Glucose
Labeled Glucose
Dextrose-2-d
D-Glucose-2-d
葡萄糖-2-d1
D-葡萄糖-2-d1
CAS Number
30737-83-8
MDL Number
MFCD00151501
PubChem SID
24858818
162231985
PubChem CID
71310073

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
310824 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310073 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
150-152 °C(lit.) expand Show data source
Optical Rotation
[α]25/D +52.0°, 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
Purity
99% (CP) expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 181.16 by atom % calculation expand Show data source
Linear Formula
HOCH2[CHOH]3CDOHCHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 310824 external link
Packaging
1 g in glass bottle
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

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PATENTS

PATENTS

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INTERNET

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