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Calystegine A3

CAT: 0931-T126061-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T126061-01Size:1 mg
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CAS Number
131580-36-4
Target
Others
Related Pathways
Others
Bioactivity
Calystegine A3 is a useful organic compound for research related to life sciences. The catalog number is T126061 and the CAS number is 131580-36-4.
Smiles
O[C@@H]1C[C@H]2CC[C@](O)(N2)[C@H]1O
Molecular Formula
C7H13NO3
Molecular Weight
159.185
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Calystegine A3

calystegine A3 has been reported in Hyoscyamus niger, Calystegia sepium, and other organisms with data available.

CAS Number131580-36-4
PubChem CID183073
IUPAC Name(1R,2S,3R,5R)-8-azabicyclo[3.2.1]octane-1,2,3-triol
Molecular FormulaC7H13NO3
Molecular Weight159.18
XLogP-1.5
Topological Polar Surface Area72.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity175
SMILES
C1C[C@]2([C@H]([C@@H](C[C@@H]1N2)O)O)O
InChI
InChI=1S/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2/t4-,5-,6+,7-/m1/s1
InChIKey
XOCBOVUINUHZJA-MVIOUDGNSA-N
Chemical Structure
2D Structure
2D structure of Calystegine A3
CAS: 131580-36-4
CID: 183073
Formula: C7H13NO3
MW: 159.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight159.18
XLogP3-1.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass159.08954328
Monoisotopic Mass159.08954328
Topological Polar Surface Area72.7 Ų
Heavy Atom Count11
Formal Charge0
Complexity175
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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