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299-28-5 molecular structure
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{[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy}calcio (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

ChemBase ID: 130827
Molecular Formular: C12H22CaO14
Molecular Mass: 430.37268
Monoisotopic Mass: 430.06354636
SMILES and InChIs

SMILES:
C([C@H]([C@H]([C@@H]([C@H](C(=O)O[Ca]OC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O)O
Canonical SMILES:
OC[C@H]([C@H]([C@@H]([C@H](C(=O)O[Ca]OC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O
InChI:
InChI=1S/2C6H12O7.Ca/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1
InChIKey:
NEEHYRZPVYRGPP-IYEMJOQQSA-L

Cite this record

CBID:130827 http://www.chembase.cn/molecule-130827.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-pentahydroxyhexanoyl]oxy}calcio (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
IUPAC Traditional name
{[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy}calcio (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
Synonyms
D-Gluconic acid calcium salt
Calcium D-gluconate
D-葡萄糖酸 钙盐
2,3,4,5,6-五羟基己酸 半钙盐
葡萄糖酸 半钙盐
D-葡萄糖酸钙
CAS Number
299-28-5
EC Number
206-075-8
MDL Number
MFCD00064209
PubChem SID
24893034
162225105
PubChem CID
10982878

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10982878 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.357732  H Acceptors 12 
H Donor 10  LogD (pH = 5.5) -7.4558005 
LogD (pH = 7.4) -7.4558477  Log P -7.4558 
Molar Refractivity 74.6868 cm3 Polarizability 34.133224 Å3
Polar Surface Area 254.9 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Optical Rotation
[α]20/D +9.5°, c = 1 in H2O expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Grade
anhydrous expand Show data source
Suitability
meets USP testing specifications (Not intended for use in preparing injectable dosage forms.) expand Show data source
Linear Formula
[HOCH2[CH(OH)]4CO2]2Ca expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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