precursor

Showing entry for Perseitol

Identification

PhytoHub ID
PHUB001956
Name
Perseitol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
527-06-0
Average Mass
212.198
Monoisotopic Mass
212.089602855
Chemical Formula
C7H16O7
IUPAC Name
(2R,3R,4R,5R,6S)-heptane-1,2,3,4,5,6,7-heptol
InChI Key
OXQKEKGBFMQTML-BIVRFLNRSA-N
InChI Identifier
InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4+,5-,6-,7+/m1/s1
SMILES
OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.89e+02 g/l
LogS (ALOGPS)
0.13
LogP (ALOGPS)
-2.71
Hydrogen Acceptors
7
Hydrogen Donors
7
Rotatable Bond Count
6
Polar Surface Area
141.61
Refractivity
44.366099999999996
Polarizability
19.99042367248536
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.974211733461736
pKa (strongest acidic)
12.460608929313874
Number of Rings
0
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Not Available
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
AvocadoVegetables, Fruit vegetablesShow

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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