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110638-68-1 molecular structure
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dihydrate {[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoyl]oxy}calcio (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoate

ChemBase ID: 152730
Molecular Formular: C24H46CaO26
Molecular Mass: 790.68444
Monoisotopic Mass: 790.19032257
SMILES and InChIs

SMILES:
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)O[Ca]OC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)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[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O.O.O
InChI:
InChI=1S/2C12H22O12.Ca.2H2O/c2*13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12;;;/h2*3-10,12-20H,1-2H2,(H,21,22);;2*1H2/q;;+2;;/p-2/t2*3-,4-,5+,6+,7-,8-,9-,10-,12+;;;/m11.../s1
InChIKey:
FALNADDKNDADFQ-WNSOHMSISA-L

Cite this record

CBID:152730 http://www.chembase.cn/molecule-152730.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dihydrate {[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoyl]oxy}calcio (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoate
IUPAC Traditional name
dihydrate {[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoyl]oxy}calcio (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoate
Synonyms
Lactobionic acid monohydrate
Calcium lactobionate monohydrate
乳糖酸 一水合物
乳糖醛酸钙 一水合物
CAS Number
110638-68-1
EC Number
225-668-2
MDL Number
MFCD16661223
Beilstein Number
3834794
PubChem SID
162246873
24852714
PubChem CID
71311567

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
21190 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311567 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.284549  H Acceptors 22 
H Donor 16  LogD (pH = 5.5) -11.6892 
LogD (pH = 7.4) -11.689257  Log P -11.6892 
Molar Refractivity 139.5134 cm3 Polarizability 61.747684 Å3
Polar Surface Area 413.2 Å2 Rotatable Bonds 20 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Optical Rotation
[α]20/D +23.5±1°, c = 3% in H2O expand Show data source
MSDS Link
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
Purity
≥98.0% (KT) expand Show data source
Empirical Formula (Hill Notation)
C24H42CaO24 · 2H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 21190 external link
Packaging
500 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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