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3615-44-9 molecular structure
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(3S,4S,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one

ChemBase ID: 108593
Molecular Formular: C7H14O7
Molecular Mass: 210.18186
Monoisotopic Mass: 210.07395279
SMILES and InChIs

SMILES:
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)CO
Canonical SMILES:
OC[C@H]([C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O
InChI:
InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7+/m1/s1
InChIKey:
HSNZZMHEPUFJNZ-QMTIVRBISA-N

Cite this record

CBID:108593 http://www.chembase.cn/molecule-108593.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4S,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one
IUPAC Traditional name
mannoheptulose
Synonyms
D-MANNOHEPTULOSE
Mannoheptulose
CAS Number
3615-44-9
PubChem SID
162095509
PubChem CID
12600
Chemspider ID
12080
Wikipedia Title
Mannoheptulose

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05207997 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.913411  H Acceptors
H Donor LogD (pH = 5.5) -3.8975344 
LogD (pH = 7.4) -3.910473  Log P -3.8973668 
Molar Refractivity 43.5243 cm3 Polarizability 17.76673 Å3
Polar Surface Area 138.45 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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