precursor

Showing entry for Phlorin

Identification

PhytoHub ID
PHUB001686
Name
Phlorin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
26660-92-4
Average Mass
286.28
Monoisotopic Mass
286.10525292
Chemical Formula
C13H18O7
IUPAC Name
(2S,4R,6R)-4-(3,5-dihydroxyphenoxy)-6-(hydroxymethyl)cyclohexane-1,2,3-triol
InChI Key
XQHXAOBGHLLCBT-ODLWRBBISA-N
InChI Identifier
InChI=1S/C13H18O7/c14-5-6-1-10(12(18)13(19)11(6)17)20-9-3-7(15)2-8(16)4-9/h2-4,6,10-19H,1,5H2/t6-,10-,11?,12?,13+/m1/s1
SMILES
OC[C@H]1C[C@@H](OC2=CC(O)=CC(O)=C2)C(O)[C@@H](O)C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.59e+01 g/l
LogS (ALOGPS)
-1.25
LogP (ALOGPS)
-1.20
Hydrogen Acceptors
7
Hydrogen Donors
6
Rotatable Bond Count
3
Polar Surface Area
130.61
Refractivity
67.8832
Polarizability
28.09163892066526
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.6322794435742285
pKa (strongest acidic)
9.214071400887553
Number of Rings
2
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Miscellaneous polyphenols
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
Grapefruit juiceBeverages, Non-alcoholic PublicationsShow
Orange juiceBeverages, Non-alcoholic 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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