precursor

Showing entry for Rhamnitol

Identification

PhytoHub ID
PHUB002329
Name
Rhamnitol
Systematic Name
(2S,3S,4S,5S)-hexane-1,2,3,4,5-pentol
Synonyms
  • 1-deoxy-L-mannitol
  • 6-Deoxy-L-mannitol
  • L-RHAMNITOL
CAS Number
488-28-8
Average Mass
166.173
Monoisotopic Mass
166.084123551
Chemical Formula
C6H14O5
IUPAC Name
(2S,3S,4S,5S)-hexane-1,2,3,4,5-pentol
InChI Key
SKCKOFZKJLZSFA-BXKVDMCESA-N
InChI Identifier
InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3/t3-,4-,5-,6-/m0/s1
SMILES
[H][C@@](C)(O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)CO
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.76e+02 g/l
LogS (ALOGPS)
0.46
LogP (ALOGPS)
-2.25
Hydrogen Acceptors
5
Hydrogen Donors
5
Rotatable Bond Count
4
Polar Surface Area
101.15
Refractivity
36.859899999999996
Polarizability
16.24725050306355
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.9742106409022417
pKa (strongest acidic)
12.69525446645461
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Miscellaneous phytochemicals
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Organooxygen compounds
Super-class
Organic oxygen compounds
Sub-class
Carbohydrates and carbohydrate conjugates
Direct Parent Name
Hexoses
Alternative Parent Names
["Fatty alcohols", "Hydrocarbon derivatives", "Polyols", "Primary alcohols", "Secondary alcohols"]
External Descriptor Annotations
["hexitol"]
Substituent Names
["Alcohol", "Aliphatic acyclic compound", "Fatty acyl", "Fatty alcohol", "Hexose monosaccharide", "Hydrocarbon derivative", "Polyol", "Primary alcohol", "Secondary alcohol"]

Spectra from Phytohub

Food Sources

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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