Identification

PhytoHub ID
PHUB000340
Name
Viniferin-alpha
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[16.6.1.1²,⁵.1¹⁰,¹³.0²¹,²⁵.0⁹,²⁷.0¹⁷,²⁶]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

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
70.56397152932053
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.603864783481487
pKa (strongest acidic)
8.694048875370495
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Taxonomy

Family
Polyphenols
Class
Stilbenes
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

NameGroup
Riesling wineBeverages, Alcoholic PublicationsShow

Metabolism

No metabolism information available

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