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13007-85-7 molecular structure
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sodium 2,3,4,5,6,7-hexahydroxyheptanoate dihydrate

ChemBase ID: 104010
Molecular Formular: C7H17NaO10
Molecular Mass: 284.19365
Monoisotopic Mass: 284.07194103
SMILES and InChIs

SMILES:
O.O.[Na+].OCC(O)C(O)C(O)C(O)C(O)C(=O)[O-]
Canonical SMILES:
OCC(C(C(C(C(C(=O)[O-])O)O)O)O)O.O.O.[Na+]
InChI:
InChI=1S/C7H14O8.Na.2H2O/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;;;/h2-6,8-13H,1H2,(H,14,15);;2*1H2/q;+1;;/p-1
InChIKey:
JAQDQRUFGHWSGO-UHFFFAOYSA-M

Cite this record

CBID:104010 http://www.chembase.cn/molecule-104010.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 2,3,4,5,6,7-hexahydroxyheptanoate dihydrate
IUPAC Traditional name
potassium 2,3,4,5,6,7-hexahydroxyheptanoate dihydrate
Synonyms
Sodium D-glycero-D-gulo-heptonate
SODIUM α-D-GLUCOHEPTONATE
CAS Number
13007-85-7
EC Number
235-849-8
PubChem SID
162091867
PubChem CID
23689279

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02153945 external link Add to cart Please log in.
Data Source Data ID
PubChem 23689279 external link

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)
Storage Condition
Room Temperature (15-30°C) expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02153945 external link
(Sodium D-glycero-D-gulo-heptonate) Dihydrate

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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