Cyanidin-3-(2′′-xylose-6′′-feruloyl-glucose-galactoside)
precursor
Showing entry for Cyanidin-3-(2′′-xylose-6′′-feruloyl-glucose-galactoside)
Identification
- PhytoHub ID
- PHUB002691
- Name
- Cyanidin-3-(2′′-xylose-6′′-feruloyl-glucose-galactoside)
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 919.814
- Monoisotopic Mass
- 919.250264194
- Chemical Formula
- C42H47O23
- IUPAC Name
- Not Available
- InChI Key
- LTQBSQHGAPPKMB-RCSPAENHSA-O
- InChI Identifier
InChI=1S/C42H46O23/c1-57-25-8-16(2-5-21(25)45)3-7-30(48)58-13-28-31(49)34(52)37(55)41(64-28)60-15-29-32(50)35(53)39(59-14-27-33(51)36(54)40(56)62-27)42(65-29)63-26-12-19-22(46)10-18(43)11-24(19)61-38(26)17-4-6-20(44)23(47)9-17/h2-12,27-29,31-37,39-42,49-56H,13-15H2,1H3,(H4-,43,44,45,46,47,48)/p+1/t27?,28-,29-,31-,32+,33+,34+,35+,36-,37-,39-,40-,41-,42-/m1/s1
- SMILES
[H][C@@]1(O)OC([H])(CO[C@@]2([H])[C@]([H])(OC3=C(OC4=CC(O)=CC(=O)C4=C3)C3=CC(O)=C(O)C=C3)O[C@]([H])(CO[C@]3([H])O[C@]([H])(C[O+]=C(O)C=CC4=CC(OC)=C(O)C=C4)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 3.48e-01 g/l
- LogS (ALOGPS)
- -3.44
- LogP (ALOGPS)
- 1.28
- Hydrogen Acceptors
- Not Available
- Hydrogen Donors
- Not Available
- Rotatable Bond Count
- Not Available
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Anthocyanins
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
|
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cyanidin-3-(2′′-xylose-6′′-feruloyl-glucose-galactoside) | Cyanidin-3-(2′′-xylose-6′′-feruloyl-glucose-galactoside) | human | plasma, urine | unchanged | 1h-3h | <20 nmol/L | <1% | C42H47O23 | 919.250264194 | Publications |