Showing entry for trans-Resveratrol-2-C-β-D-/4-O-β-D-diglucuronide
Identification
- PhytoHub ID
- PHUB001531
- Name
- trans-Resveratrol-2-C-β-D-/4-O-β-D-diglucuronide
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 580.495
- Monoisotopic Mass
- 580.142820202
- Chemical Formula
- C26H28O15
- IUPAC Name
- 6-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl}-3,4,5-trihydroxyoxane-2-carboxylic acid
- InChI Key
- ZUHUOLQQDUSSHQ-DAFODLJHSA-N
- InChI Identifier
InChI=1S/C26H28O15/c27-11-5-2-9(3-6-11)1-4-10-7-12(39-26-20(34)16(30)19(33)23(41-26)25(37)38)8-13(28)14(10)21-17(31)15(29)18(32)22(40-21)24(35)36/h1-8,15-23,26-34H,(H,35,36)(H,37,38)/b4-1+
- SMILES
OC1C(OC2=CC(O)=C(C3OC(C(O)C(O)C3O)C(O)=O)C(\C=C\C3=CC=C(O)C=C3)=C2)OC(C(O)C1O)C(O)=O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 2.14e+00 g/l
- LogS (ALOGPS)
- -2.43
- LogP (ALOGPS)
- 0.47
- Hydrogen Acceptors
- 15
- Hydrogen Donors
- 10
- Rotatable Bond Count
- 7
- Polar Surface Area
- 264.12999999999994
- Refractivity
- 132.453
- Polarizability
- 55.054798039108576
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.7319986497535007
- pKa (strongest acidic)
- 2.750966006615516
External Links
No external links
Precursor Taxonomy
Precursor | Family | Class | Sub-class | |
---|---|---|---|---|
Piceid (trans-) | Polyphenols | Stilbenes | Not Available | Show Precursor |
Spectra
No spectra information available
Food Sources
Metabolism
Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
---|---|---|---|---|---|---|---|---|
Piceid (trans-) | trans-Resveratrol-2-C-β-D-/4-O-β-D-diglucuronide | human | plasma, urine | C26H28O15 | 580.142820202 | Publications |