Methylcyanidin 3-rutinoside
precursor
Showing entry for Methylcyanidin 3-rutinoside
Identification
- PhytoHub ID
- PHUB002698
- Name
- Methylcyanidin 3-rutinoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 609.556
- Monoisotopic Mass
- 609.181396783
- Chemical Formula
- C28H33O15
- IUPAC Name
- Not Available
- InChI Key
- ONQVTPMFYSRRLL-LUDZHGAYNA-O
- InChI Identifier
InChI=1/C28H32O15/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)42-18-8-13-15(31)6-12(29)7-16(13)41-26(18)11-3-4-14(30)17(5-11)38-2/h3-8,10,19-25,27-28,32-37H,9H2,1-2H3,(H2-,29,30,31)/p+1/t10-,19+,20-,21+,22+,23-,24+,25+,27+,28+/s2
- SMILES
[H][C@@]1(C)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(OC)=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O
- Structure
Structure for Methylcyanidin 3-rutinoside
Calculated Properties
- Solubility (ALOGPS)
- 7.21e-01 g/l
- LogS (ALOGPS)
- -2.95
- LogP (ALOGPS)
- 0.77
- 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)
- 6.39552464605778
- 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Methylcyanidin 3-rutinoside | Methylcyanidin 3-rutinoside | human | urine | unchanged | 5h-8h | No data | Not Available | C28H33O15 | 609.181396783 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value | |||
|---|---|---|---|---|---|---|
| Methylcyanidin 3-rutinoside | Methylcyanidin 3-rutinoside | Age | Not studied | |||
| Methylcyanidin 3-rutinoside | Methylcyanidin 3-rutinoside | Bmi | Not studied | |||
| Methylcyanidin 3-rutinoside | Methylcyanidin 3-rutinoside | Ethnicity | Not studied | |||
| Methylcyanidin 3-rutinoside | Methylcyanidin 3-rutinoside | Genotype | Not studied | |||
| Methylcyanidin 3-rutinoside | Methylcyanidin 3-rutinoside | Health_status | Not studied | |||
| Methylcyanidin 3-rutinoside | Methylcyanidin 3-rutinoside | Microbiota | Not studied | |||
| Methylcyanidin 3-rutinoside | Methylcyanidin 3-rutinoside | Sex | Not studied | |||
| Methylcyanidin 3-rutinoside | Methylcyanidin 3-rutinoside | Smoking | Not studied |