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 Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-2900000000-463f4e1f1d486497d5602017-07-26View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9200000000-fb9f300d77597175c3df2017-07-26View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0c34-9100000000-6cc0dec25147f2b648c42017-07-26View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0q4u-9600000000-e7f8dfef9f48d5a5b4eb2017-07-26View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0abi-9100000000-bd90159018ee17a9dd112017-07-26View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-dfa74e5cf5a1e54779df2017-07-26View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9100000000-63d1691aca3580be70902021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-a19de9ed1d1597de31962021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-47be8d90f154e19b82622021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-3900000000-6ef483fe0c4e1248427d2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06r6-9000000000-a4f6fa49e19d8bd6c5792021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0005-9000000000-868418a234f8b5d59b582021-09-24View Spectrum

Food Sources

NameGroup
AppleFruit, Pomes PublicationsShow

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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