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10094-62-9 molecular structure
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sodium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate

ChemBase ID: 111283
Molecular Formular: C7H13NaO8
Molecular Mass: 248.16309
Monoisotopic Mass: 248.05081166
SMILES and InChIs

SMILES:
[Na+].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)[O-]
Canonical SMILES:
OC[C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)[O-])O)O)O)O)O.[Na+]
InChI:
InChI=1S/C7H14O8.Na/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2-6,8-13H,1H2,(H,14,15);/q;+1/p-1/t2-,3-,4+,5-,6-;/m1./s1
InChIKey:
FMYOMWCQJXWGEN-WYRLRVFGSA-M

Cite this record

CBID:111283 http://www.chembase.cn/molecule-111283.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
IUPAC Traditional name
sodium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
potassium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
Synonyms
D-Glycero-D-guloheptonic acid
Glucosemonocarboxylic acid
α-D-Glucoheptonic acid sodium salt
SODIUM-α-GLUCOHEPTONATE
Sodium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
α-D-葡庚糖酸 钠盐
CAS Number
10094-62-9
10894-62-9
13007-85-7
MDL Number
MFCD00013425
PubChem SID
162097069
24895128
PubChem CID
23664054

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.384685  H Acceptors
H Donor LogD (pH = 5.5) -6.1422906 
LogD (pH = 7.4) -7.446819  Log P -4.040079 
Molar Refractivity 55.0706 cm3 Polarizability 18.217089 Å3
Polar Surface Area 161.51 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
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
Storage Temperature
-20°C expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C7H17NaO9 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05218501 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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