precursor

Showing entry for Vescalin

Identification

PhytoHub ID
PHUB000750
Name
Vescalin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
632.439
Monoisotopic Mass
632.064963804
Chemical Formula
C27H20O18
IUPAC Name
(1R,2R,24S,25S)-7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.1^{2,6}.0^{5,10}.0^{11,28}.0^{16,21}]nonacosa-5(10),6,8,11(28),12,14,16,18,20-nonaene-4,22,27-trione
InChI Key
PPUHUWSVCUJGTD-WGPLYWIGSA-N
InChI Identifier
InChI=1S/C27H20O18/c28-2-5-14(31)23-24-20(37)12-11(27(42)45-24)9(18(35)22(39)19(12)36)8-10(26(41)44-23)7(16(33)21(38)17(8)34)6-3(25(40)43-5)1-4(29)13(30)15(6)32/h1,5,14,20,23-24,28-39H,2H2/t5-,14-,20?,23+,24+/m0/s1
SMILES
OC[C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C3=C2C(=O)O[C@@H]([C@@H]2OC(=O)C4=C3C(O)=C(O)C(O)=C4C2O)[C@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.38e+01 g/l
LogS (ALOGPS)
-1.66
LogP (ALOGPS)
1.14
Hydrogen Acceptors
15
Hydrogen Donors
12
Rotatable Bond Count
1
Polar Surface Area
321.66
Refractivity
142.0789
Polarizability
55.46560398118081
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-5.356890359953937
pKa (strongest acidic)
6.820756825957909
Number of Rings
6
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Ellagitannins
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

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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