precursor

Showing entry for Homomangiferin

Identification

PhytoHub ID
PHUB001423
Name
Homomangiferin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
436.369
Monoisotopic Mass
436.100561464
Chemical Formula
C20H20O11
IUPAC Name
1,6,7-trihydroxy-3-methoxy-2-[(3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-xanthen-9-one
InChI Key
HDPSXKXQSOVYLL-DTINPEIOSA-N
InChI Identifier
InChI=1S/C20H20O11/c1-29-10-4-11-13(15(24)6-2-7(22)8(23)3-9(6)30-11)17(26)14(10)20-19(28)18(27)16(25)12(5-21)31-20/h2-4,12,16,18-23,25-28H,5H2,1H3/t12?,16-,18+,19-,20?/m1/s1
SMILES
COC1=CC2=C(C(O)=C1C1OC(CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C1=C(O2)C=C(O)C(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.98e+00 g/l
LogS (ALOGPS)
-2.16
LogP (ALOGPS)
0.01
Hydrogen Acceptors
10
Hydrogen Donors
7
Rotatable Bond Count
3
Polar Surface Area
186.37
Refractivity
102.34049999999998
Polarizability
41.91416601827769
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.9791926276948697
pKa (strongest acidic)
7.387917961428147
Number of Rings
4
Rule of Five
No
Bioavailability
Yes
Ghose Filter
Yes
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
MangoFruit, Tropical fruitsShow

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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