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[(5-amino-2,3,4-trihydroxy-6-oxohexyl)oxy]sulfonic acid
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ChemBase ID:
132756
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Molecular Formular:
C6H13NO8S
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Molecular Mass:
259.23432
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Monoisotopic Mass:
259.03618738
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SMILES and InChIs
SMILES:
C(C(C(C(C(C=O)N)O)O)O)OS(=O)(=O)O
Canonical SMILES:
O=CC(C(C(C(COS(=O)(=O)O)O)O)O)N
InChI:
InChI=1S/C6H13NO8S/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,9-11H,2,7H2,(H,12,13,14)
InChIKey:
KRCSEEITTBNSQS-UHFFFAOYSA-N
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Cite this record
CBID:132756 http://www.chembase.cn/molecule-132756.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[(5-amino-2,3,4-trihydroxy-6-oxohexyl)oxy]sulfonic acid
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IUPAC Traditional name
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(5-amino-2,3,4-trihydroxy-6-oxohexyl)oxysulfonic acid
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Synonyms
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GlcN-6S
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D-Glucosamine 6-sulfate
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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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-1.8643669
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H Acceptors
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8
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H Donor
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5
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LogD (pH = 5.5)
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-4.647563
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LogD (pH = 7.4)
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-5.220367
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Log P
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-4.629837
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Molar Refractivity
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48.9949 cm3
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Polarizability
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21.050676 Å3
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Polar Surface Area
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167.38 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent