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90-74-4 molecular structure
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(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexanal

ChemBase ID: 154028
Molecular Formular: C12H22O10
Molecular Mass: 326.29708
Monoisotopic Mass: 326.1212969
SMILES and InChIs

SMILES:
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O)O)O
Canonical SMILES:
O=C[C@@H]([C@H]([C@@H]([C@@H](CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O
InChI:
InChI=1S/C12H22O10/c1-4-7(16)10(19)11(20)12(22-4)21-3-6(15)9(18)8(17)5(14)2-13/h2,4-12,14-20H,3H2,1H3/t4-,5-,6+,7-,8+,9+,10+,11+,12+/m0/s1
InChIKey:
CPYCUQCIDSHOHI-IFLAJBTPSA-N

Cite this record

CBID:154028 http://www.chembase.cn/molecule-154028.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexanal
IUPAC Traditional name
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexanal
Synonyms
6-O-(α-L-Rhamnopyranosyl)-D-glucose
6-O-(6-Deoxy-α-L-mannopyranosyl)-D-glucose
Rutinose
CAS Number
90-74-4
EC Number
202-014-4
MDL Number
MFCD00161473
PubChem SID
162248167
PubChem CID
5460038

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
04677 external link Add to cart Please log in.
Data Source Data ID
PubChem 5460038 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.662102  H Acceptors 10 
H Donor LogD (pH = 5.5) -4.2922864 
LogD (pH = 7.4) -4.2923098  Log P -4.2922864 
Molar Refractivity 68.2152 cm3 Polarizability 28.347895 Å3
Polar Surface Area 177.14 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C12H22O10 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 04677 external link
Application
Rutinose, a rhamnose and glucose containing disaccharide, is used to study the composition and function of flavonoid glycosides (eg. Rutin). Rutinose is also studied as a possible sugar metabolite in plants.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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