precursor

Showing entry for Calystegin B2

Identification

PhytoHub ID
PHUB000827
Name
Calystegin B2
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
175.184
Monoisotopic Mass
175.084457903
Chemical Formula
C7H13NO4
IUPAC Name
(1R,2R,3R,4S)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol
InChI Key
FXFBVZOJVHCEDO-NSULPUJOSA-N
InChI Identifier
InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3?,4-,5+,6+,7+/m0/s1
SMILES
O[C@H]1C2CC[C@](O)(N2)[C@H](O)[C@@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.33e+02 g/l
LogS (ALOGPS)
0.62
LogP (ALOGPS)
-1.81
Hydrogen Acceptors
5
Hydrogen Donors
5
Rotatable Bond Count
0
Polar Surface Area
92.95
Refractivity
39.071
Polarizability
16.54931710864173
Formal Charge
0
Physiological Charge
1
pKa (strongest basic)
8.572879603048014
pKa (strongest acidic)
12.129613675619897
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Alkaloids
Sub-class
Miscellaneous alkaloids

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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