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(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy(2-13C)hexanal
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ChemBase ID:
137538
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Molecular Formular:
C6H12O6
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Molecular Mass:
181.14853484
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Monoisotopic Mass:
181.06674294
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SMILES and InChIs
SMILES:
C([C@H]([C@@H]([C@@H]([13C@H](C=O)O)O)O)O)O
Canonical SMILES:
OC[C@H]([C@@H]([C@@H]([13C@H](C=O)O)O)O)O
InChI:
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1/i3+1
InChIKey:
GZCGUPFRVQAUEE-CFKSTTJVSA-N
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Cite this record
CBID:137538 http://www.chembase.cn/molecule-137538.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy(2-13C)hexanal
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IUPAC Traditional name
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(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy(2-13C)hexanal
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Synonyms
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D-Galactose-2-13C
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D-半乳糖-2-13C
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CAS Number
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MDL 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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11.800943
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H Acceptors
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6
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H Donor
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5
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LogD (pH = 5.5)
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-3.5683608
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LogD (pH = 7.4)
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-3.5683777
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Log P
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-3.5683606
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Molar Refractivity
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37.3456 cm3
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Polarizability
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15.251392 Å3
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Polar Surface Area
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118.22 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
454621
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Packaging This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service. |
PATENTS
PATENTS
PubChem Patent
Google Patent