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D-Gentiobiose

CAT: 0572-TRC-G363000-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-G363000-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
554-91-6
Synonyms
β-Gentiobiose
Hazard Statement
No Data Available
Smiles
OC[C@H]1O[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@@H](O)[C@@H]1O
Molecular Formula
C12 H22 O11
Molecular Weight
342.3
InChI
InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9+,10-,11+,12+/m0/s1
Additionnal Information
IUPAC name: (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Gentiobiose

Gentiobiose (open form) has been reported in Ascochyta medicaginicola, Gentiana straminea, and other organisms with data available.

CAS Number554-91-6
PubChem CID20056559
IUPAC Name(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
Molecular FormulaC12H22O11
Molecular Weight342.30
XLogP-5
Topological Polar Surface Area197
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Heavy Atom Count23
Formal Charge0
Complexity367
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)O
InChI
InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9+,10-,11+,12+/m0/s1
InChIKey
AYRXSINWFIIFAE-UDKQPYHCSA-N
Chemical Structure
2D Structure
2D structure of Gentiobiose
CAS: 554-91-6
CID: 20056559
Formula: C12H22O11
MW: 342.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight342.30
XLogP3-5
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Exact Mass342.11621151
Monoisotopic Mass342.11621151
Topological Polar Surface Area197 Ų
Heavy Atom Count23
Formal Charge0
Complexity367
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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