precursor

Showing entry for Viniferin-alpha

Identification

PhytoHub ID
PHUB000340
Name
Viniferin-alpha
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
678.693
Monoisotopic Mass
678.188982546
Chemical Formula
C42H30O9
IUPAC Name
(2R,3R,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1^{2,5}.1^{10,13}.0^{21,25}.0^{9,27}.0^{17,26}]heptacosa-1(24),5(27),6,8,13(26),14,16,21(25),22-nonaene-7,15,23-triol
InChI Key
KUTVNHOAKHJJFL-ZSIJVUTGSA-N
InChI Identifier
InChI=1S/C42H30O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-48H/t37-,38-,39+,40+,41+,42-/m1/s1
SMILES
[H][C@]12[C@@H](OC3=C1C(=CC(O)=C3)[C@]1([H])[C@H](OC3=C1C(=CC(O)=C3)[C@@]1([H])[C@@H](OC3=C1C2=CC(O)=C3)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.36e-03 g/l
LogS (ALOGPS)
-5.46
LogP (ALOGPS)
5.91
Hydrogen Acceptors
9
Hydrogen Donors
6
Rotatable Bond Count
3
Polar Surface Area
149.07
Refractivity
187.752
Polarizability
70.43788094208413
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.603864783481487
pKa (strongest acidic)
8.694048875370495
Number of Rings
10
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Stilbenes
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
Riesling wineBeverages, 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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