Home > Compound List > Compound details
87-74-1 molecular structure
click picture or here to close

calcium bis((2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)

ChemBase ID: 108552
Molecular Formular: C14H26CaO16
Molecular Mass: 490.42464
Monoisotopic Mass: 490.08467573
SMILES and InChIs

SMILES:
[Ca+2].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)[O-].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.OC[C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)[O-])O)O)O)O)O.[Ca+2]
InChI:
InChI=1S/2C7H14O8.Ca/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2*2-6,8-13H,1H2,(H,14,15);/q;;+2/p-2/t2*2-,3-,4+,5-,6-;/m11./s1
InChIKey:
FATUQANACHZLRT-XBQZYUPDSA-L

Cite this record

CBID:108552 http://www.chembase.cn/molecule-108552.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
calcium bis((2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)
IUPAC Traditional name
calcium(2+) bis((2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate)
Synonyms
CALCIUM GLUCOHEPTONATE
CAS Number
87-74-1
EC Number
241-203-6
PubChem SID
162094460
PubChem CID
28327

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05207812 external link Add to cart Please log in.
Data Source Data ID
PubChem 28327 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
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 12 
Lipinski's Rule of Five false  Acid pKa 3.384685 
H Acceptors H Donor
LogD (pH = 5.5) -6.1422906 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05207812 external link
MP Biomedicals Rare Chemical collection

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