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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
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ChemBase ID:
152730
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Molecular Formular:
C24H46CaO26
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Molecular Mass:
790.68444
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Monoisotopic Mass:
790.19032257
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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
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Cite this record
CBID:152730 http://www.chembase.cn/molecule-152730.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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Lactobionic acid monohydrate
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Calcium lactobionate monohydrate
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乳糖酸 一水合物
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乳糖醛酸钙 一水合物
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CAS Number
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EC Number
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MDL Number
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Beilstein Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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11.284549
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H Acceptors
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22
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H Donor
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16
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LogD (pH = 5.5)
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-11.6892
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LogD (pH = 7.4)
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-11.689257
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Log P
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-11.6892
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Molar Refractivity
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139.5134 cm3
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Polarizability
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61.747684 Å3
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Polar Surface Area
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413.2 Å2
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Rotatable Bonds
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20
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent