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6556-12-3 molecular structure
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(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

ChemBase ID: 2855
Molecular Formular: C6H10O7
Molecular Mass: 194.1394
Monoisotopic Mass: 194.04265266
SMILES and InChIs

SMILES:
O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O
Canonical SMILES:
O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI:
InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6+/m0/s1
InChIKey:
AEMOLEFTQBMNLQ-QIUUJYRFSA-N

Cite this record

CBID:2855 http://www.chembase.cn/molecule-2855.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
IUPAC Traditional name
glucuronate
D-glucuronic acid
Synonyms
D-(+)-glucuronate
D-(+)-glucuronic acid
D-glucuronate
GCU
Glucosiduronate
Glucosiduronic acid
Glucuronate
Glucuronic acid
alpha-D-glucopyranuronic acid
alpha-D-glucuronic acid
delta-(+)-glucuronate
delta-(+)-glucuronic acid
delta-glucuronate
alpha-delta-glucopyranuronic acid
alpha-delta-glucuronic acid
D-Glucuronic Acid
D-Glucuronic acid
(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CAS Number
6556-12-3
EC Number
229-486-4
MDL Number
MFCD00077778
Beilstein Number
1727083
PubChem SID
24872824
160966302
24895203
PubChem CID
441478

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 3.207791  H Acceptors
H Donor LogD (pH = 5.5) -4.8822365 
LogD (pH = 7.4) -6.0563807  Log P -2.6122646 
Molar Refractivity 35.7908 cm3 Polarizability 15.209947 Å3
Polar Surface Area 127.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -2.3  LOG S 0.18 
Solubility (Water) 2.95e+02 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
485 mg/mL [HMP experimental] expand Show data source
Melting Point
157-161 °C expand Show data source
159-161 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +36.0±2°, 2 hr, c = 6% in H2O expand Show data source
Hydrophobicity(logP)
-2.57 [HANSCH,C ET AL. (1995)] expand Show data source
-2.692 expand Show data source
RTECS
LZ8836600 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥97.0% (T) expand Show data source
≥98% (GC) expand Show data source
95% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C6H10O7 expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Sigma Aldrich Sigma Aldrich
DrugBank - DB03156 external link
Item Information
Drug Groups experimental
External Links
Wikipedia
Sigma Aldrich - G5269 external link
包装
10 mg in autosmp vl
10, 25, 50, 100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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