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109459-70-3 molecular structure
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calcium bis(3,4-dicarboxy-3-hydroxybutanoate)

ChemBase ID: 128439
Molecular Formular: C12H14CaO14
Molecular Mass: 422.30916
Monoisotopic Mass: 422.00094611
SMILES and InChIs

SMILES:
OC(=O)CC(C(=O)O)(O)CC(=O)[O-].OC(=O)CC(C(=O)O)(O)CC(=O)[O-].[Ca+2]
Canonical SMILES:
[O-]C(=O)CC(C(=O)O)(CC(=O)O)O.[O-]C(=O)CC(C(=O)O)(CC(=O)O)O.[Ca+2]
InChI:
InChI=1S/2C6H8O7.Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;;+2/p-2
InChIKey:
OWFJMGQSOHDIPP-UHFFFAOYSA-L

Cite this record

CBID:128439 http://www.chembase.cn/molecule-128439.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
calcium bis(3,4-dicarboxy-3-hydroxybutanoate)
IUPAC Traditional name
calcium bis(3,4-dicarboxy-3-hydroxybutanoate)
Synonyms
Monocalcium citrate
CAS Number
109459-70-3
PubChem SID
162222746
PubChem CID
57462251
Wikipedia Title
Monocalcium_citrate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0479515  H Acceptors
H Donor LogD (pH = 5.5) -4.949584 
LogD (pH = 7.4) -9.468992  Log P -1.3226875 
Molar Refractivity 46.461 cm3 Polarizability 14.359511 Å3
Polar Surface Area 134.96 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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