Cyanidin-3-(2′′-xylose-6′′-sinapoyl-glucose-galactoside)
precursor
Showing entry for Cyanidin-3-(2′′-xylose-6′′-sinapoyl-glucose-galactoside)
Identification
- PhytoHub ID
- PHUB002692
- Name
- Cyanidin-3-(2′′-xylose-6′′-sinapoyl-glucose-galactoside)
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 949.84
- Monoisotopic Mass
- 949.260828878
- Chemical Formula
- C43H49O24
- IUPAC Name
- Not Available
- InChI Key
- ATUAHHCEJMJXSV-YMDQUJLASA-O
- InChI Identifier
InChI=1S/C43H48O24/c1-58-24-7-16(8-25(59-2)31(24)49)3-6-30(48)60-13-28-32(50)35(53)38(56)42(66-28)62-15-29-33(51)36(54)40(61-14-27-34(52)37(55)41(57)64-27)43(67-29)65-26-12-19-21(46)10-18(44)11-23(19)63-39(26)17-4-5-20(45)22(47)9-17/h3-12,27-29,32-38,40-43,50-57H,13-15H2,1-2H3,(H4-,44,45,46,47,48,49)/p+1/b6-3-/t27?,28-,29-,32-,33+,34+,35+,36+,37-,38-,40-,41-,42-,43-/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=C/C4=CC(OC)=C(O)C(OC)=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
Structure for Cyanidin-3-(2′′-xylose-6′′-sinapoyl-glucose-galactoside)
Calculated Properties
- Solubility (ALOGPS)
- 3.17e-01 g/l
- LogS (ALOGPS)
- -3.49
- LogP (ALOGPS)
- 1.31
- 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 Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
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′′-sinapoyl-glucose-galactoside) | Cyanidin-3-(2′′-xylose-6′′-sinapoyl-glucose-galactoside) | human | plasma, urine | unchanged | 1h-3h | <20 nmol/L | <1% | C43H49O24 | 949.260828878 | Publications |