PhytoHub: Showing entry for trans-δ-viniferin sulphate

trans-δ-viniferin sulphate

Identification

PhytoHub ID

PHUB001557

Name

trans-δ-viniferin sulphate

Synonyms

Not Available

CAS Number

Not Available

Average Mass

534.54

Monoisotopic Mass

534.098453462

Chemical Formula

C₂₈H₂₂O₉S

IUPAC Name

{4-[3-(3,5-dihydroxyphenyl)-5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]phenyl}oxidanesulfonic acid

InChI Key

BMUBZEMVELTGGS-OWOJBTEDSA-N

InChI Identifier

InChI=1S/C28H22O9S/c29-20-9-17(10-21(30)14-20)2-1-16-3-8-26-25(11-16)27(19-12-22(31)15-23(32)13-19)28(36-26)18-4-6-24(7-5-18)37-38(33,34)35/h1-15,27-32H,(H,33,34,35)/b2-1+

SMILES

OC1=CC(\C=C\C2=CC3=C(OC(C3C3=CC(O)=CC(O)=C3)C3=CC=C(OS(O)(=O)=O)C=C3)C=C2)=CC(O)=C1

Structure

MOL SDF PDB SMILES InChI

Calculated Properties

Solubility (ALOGPS): 8.72e-03 g/l
LogS (ALOGPS): -4.79
LogP (ALOGPS): 2.82
Hydrogen Acceptors: 8
Hydrogen Donors: 5
Rotatable Bond Count: 6
Polar Surface Area: 153.75
Refractivity: 140.0313
Polarizability: 54.08100783345811
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -4.891859497111906
pKa (strongest acidic): -2.239101226478163

External Links

No external links

Precursor Taxonomy

Precursor	Family	Class	Sub-class
Viniferin (delta-)	Polyphenols	Stilbenes	Not Available	Show Precursor

Spectra

No spectra information available

Food Sources

	Precursor	Food Source	Food Source Group
	Viniferin (delta-)	Red wine	Beverages, Alcoholic	Publications	Show
	Viniferin (delta-)	rhubarb root	Vegetables, Root vegetables	Publications	Show

Metabolism

	Precursor		Metabolite	Species	Biofluids	Formula	Monoisotopic mass
	Viniferin (delta-)		trans-δ-viniferin sulphate	rat	plasma, urine	C₂₈H₂₂O₉S	534.098453462	Publications

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Showing entry for trans-δ-viniferin sulphate