Pelargonidin 3-O-rutinoside
precursor
Showing entry for Pelargonidin 3-O-rutinoside
Identification
- PhytoHub ID
- PHUB001640
- Name
- Pelargonidin 3-O-rutinoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 579.53
- Monoisotopic Mass
- 579.170832098
- Chemical Formula
- C27H31O14
- IUPAC Name
- 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
- InChI Key
- IFYOHQQBIKDHFT-ASZXTAQUSA-O
- InChI Identifier
InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11/h2-8,10,18-24,26-27,31-36H,9H2,1H3,(H2-,28,29,30)/p+1/t10-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1
- SMILES
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
- Structure
Structure for Pelargonidin 3-O-rutinoside
Calculated Properties
- Solubility (ALOGPS)
- 8.66e-01 g/l
- LogS (ALOGPS)
- -2.85
- LogP (ALOGPS)
- 0.73
- Hydrogen Acceptors
- 14
- Hydrogen Donors
- 9
- Rotatable Bond Count
- 6
- Polar Surface Area
- 232.12999999999997
- Refractivity
- 145.14620000000005
- Polarizability
- 56.09306829132068
- Formal Charge
- 1
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6486860595724386
- pKa (strongest acidic)
- 6.396817813952819
- Number of Rings
- 5
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Anthocyanins
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Flavonoid glycosides
- Direct Parent Name
- Anthocyanidin-3-O-glycosides
- Alternative Parent Names
- ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Anthocyanidins", "Benzene and substituted derivatives", "Disaccharides", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic cations", "Oxacyclic compounds", "Oxanes", "Polyols", "Secondary alcohols"]
- External Descriptor Annotations
- ["Anthocyanidins", "Anthocyanidins and anthocyanins", "anthocyanin cation", "disaccharide derivative", "rutinoside"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Anthocyanidin", "Anthocyanidin-3-o-glycoside", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Disaccharide", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "O-glycosyl compound", "Organic cation", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Polyol", "Secondary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (147.0651853,1.728897551);(255.0651853,7.64685583);(257.0808353,1.993443462);(269.0444498,8.774375862);(271.0600999,33.86599375);(273.0757499,3.684226811);(415.1023586,2.597935391);(417.1180087,1.170540449);(431.0972732,1.14995966);(433.1129233,3.281959263);(561.1602674,8.104941191);(579.1708321,6.030790138) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (121.0284058,1.088573051);(123.0440559,1.924579395);(147.0651853,2.567867664);(163.0600999,1.16745155);(241.0495352,3.292191741);(243.0651853,7.80520889);(245.0808353,2.169882636);(255.0651853,7.05012238);(269.0444498,2.721673486);(271.0600999,32.99329785);(273.0757499,12.00932957);(415.1023586,1.069888291);(417.1180087,1.904712803);(433.1129233,1.637071863);(561.1602674,1.634344751) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (45.0334912,1.211500494);(51.02292652,0.6402298885);(55.01784114,0.6346783435);(69.0334912,0.9827822405);(75.04405588,0.6314620661);(77.00219107,2.764106668);(79.01784114,0.5440613172);(93.0334912,0.6133138975);(105.0334912,1.58612283);(107.0491413,0.5339366848);(121.0284058,8.301032903);(123.0440559,7.989905887);(131.0702706,0.6394154976);(137.0233204,3.600658676);(145.0495352,0.7503861417);(147.0651853,1.422278265);(161.0444498,0.598350404);(163.0600999,2.272785841);(227.0338851,0.7729384294);(227.0702706,0.6385022586);(229.0495352,1.67105336);(239.0338851,0.8170520373);(239.0702706,0.8287095111);(241.0495352,2.544881375);(243.0651853,4.265656075);(253.0495352,3.124373782);(255.0651853,2.903196301);(269.0444498,2.715585583);(271.0600999,14.99504846);(273.0757499,1.342576235);(517.1340527,0.6731869166) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Strawberry | Fruit, Berries | Publications | Show | |
| Sweet cherry | Fruit, Drupes | Publications | Show |
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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Pelargonidin 3-O-rutinoside | Pelargonidin 3-O-rutinoside | human | plasma | unchanged | 1h-3h | <20 nmol/L | Not Available | C27H31O14 | 579.170832098 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value | |||
|---|---|---|---|---|---|---|
| Pelargonidin 3-O-rutinoside | Pelargonidin 3-O-rutinoside | Age | Not studied | |||
| Pelargonidin 3-O-rutinoside | Pelargonidin 3-O-rutinoside | Bmi | Not studied | |||
| Pelargonidin 3-O-rutinoside | Pelargonidin 3-O-rutinoside | Ethnicity | Not studied | |||
| Pelargonidin 3-O-rutinoside | Pelargonidin 3-O-rutinoside | Genotype | Not studied | |||
| Pelargonidin 3-O-rutinoside | Pelargonidin 3-O-rutinoside | Health_status | Not studied | |||
| Pelargonidin 3-O-rutinoside | Pelargonidin 3-O-rutinoside | Microbiota | Not studied | |||
| Pelargonidin 3-O-rutinoside | Pelargonidin 3-O-rutinoside | Sex | Not studied | |||
| Pelargonidin 3-O-rutinoside | Pelargonidin 3-O-rutinoside | Smoking | Not studied |