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(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal
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ChemBase ID:
132426
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Molecular Formular:
C12H22O11
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Molecular Mass:
342.29648
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Monoisotopic Mass:
342.11621152
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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)O)O)O)O)O
Canonical SMILES:
OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
InChI:
InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m0/s1
InChIKey:
DKXNBNKWCZZMJT-WELRSGGNSA-N
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Cite this record
CBID:132426 http://www.chembase.cn/molecule-132426.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal
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IUPAC Traditional name
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(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal
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Synonyms
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β-D-Glc-(1→4)-D-Glc
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D-(+)-Cellobiose
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4-O-β-D-Glucopyranosyl-D-glucose
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4-O-β-D-吡喃葡萄糖基-D-葡萄糖
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D-(+)-纤维二糖
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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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11.629618
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H Acceptors
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11
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H Donor
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8
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LogD (pH = 5.5)
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-5.3391967
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LogD (pH = 7.4)
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-5.339222
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Log P
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-5.339196
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Molar Refractivity
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69.7589 cm3
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Polarizability
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29.065626 Å3
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Polar Surface Area
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197.37 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
C7252
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包装 10 mg in autosmp vl Other Notes Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. C7252.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin. Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. C7252.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin. |
PATENTS
PATENTS
PubChem Patent
Google Patent