Peonidin 3-O-rutinoside
precursor
Showing entry for Peonidin 3-O-rutinoside
Identification
- PhytoHub ID
- PHUB001654
- Name
- Peonidin 3-O-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
- 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
- InChI Key
- ONQVTPMFYSRRLL-DEVSUUPNSA-O
- InChI Identifier
InChI=1S/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+/m0/s1
- SMILES
COC1=C(O)C=CC(=C1)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2
- Structure
Structure for Peonidin 3-O-rutinoside
Calculated Properties
- Solubility (ALOGPS)
- 7.21e-01 g/l
- LogS (ALOGPS)
- -2.95
- LogP (ALOGPS)
- 0.77
- Hydrogen Acceptors
- 15
- Hydrogen Donors
- 9
- Rotatable Bond Count
- 7
- Polar Surface Area
- 241.35999999999996
- Refractivity
- 151.60940000000005
- Polarizability
- 59.25523759405674
- Formal Charge
- 1
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6486860595724386
- pKa (strongest acidic)
- 6.39552464605778
- 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", "3'-O-methylated flavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Alkyl aryl ethers", "Anisoles", "Anthocyanidins", "Disaccharides", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "O-glycosyl compounds", "Organic cations", "Oxacyclic compounds", "Oxanes", "Phenoxy compounds", "Polyols", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3p-methoxyflavonoid-skeleton", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Alkyl aryl ether", "Anisole", "Anthocyanidin", "Anthocyanidin-3-o-glycoside", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Disaccharide", "Ether", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "O-glycosyl compound", "Organic cation", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenoxy compound", "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 | (123.0440559,1.231005016);(147.0651853,1.607056278);(283.0600999,7.244597688);(285.0757499,6.5258923);(287.0914,1.79625643);(299.0550145,7.898665572);(301.0706646,29.05639361);(303.0863146,3.104957901);(309.1180087,0.9502079315);(341.0655792,0.6153158264);(445.1129233,2.25177396);(447.1285734,1.022230905);(461.1078379,1.055067261);(463.123488,2.844750753);(591.1708321,7.975509187);(609.1813968,5.313220575) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (121.0284058,0.7389883774);(123.0440559,3.533072696);(147.0651853,2.423250296);(163.0600999,1.115295188);(269.0444498,0.7190307874);(271.0600999,3.844244288);(273.0757499,8.505835345);(275.0914,2.34977285);(283.0600999,3.119557779);(285.0757499,4.933045961);(287.0550145,1.94413514);(299.0550145,2.098779518);(301.0706646,27.99106708);(303.0863146,9.868739951);(445.1129233,1.015727468);(447.1285734,1.760011167);(463.123488,1.373437642);(465.139138,0.7739002464);(591.1708321,2.457018016) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (45.0334912,1.076757444);(51.02292652,0.6053145332);(69.0334912,0.929185569);(121.0284058,4.296283409);(123.0440559,8.284033632);(131.0702706,0.6045445557);(135.0440559,1.74540094);(137.0233204,3.694446052);(139.0389705,1.796408265);(145.0495352,0.7389586882);(147.0651853,1.157499686);(149.0233204,1.053996332);(151.0389705,0.8418997548);(163.0600999,2.255027383);(211.0389705,0.6153417214);(227.0338851,1.899209732);(229.0495352,2.466555622);(255.0287997,1.12644507);(257.0444498,0.6566348912);(259.0600999,2.202694341);(269.0444498,1.173073138);(271.0600999,2.491552931);(273.0757499,2.142903855);(283.0600999,4.485068672);(285.0393644,0.7034933061);(285.0757499,1.815549496);(299.0550145,1.984294404);(301.0706646,12.68545775);(303.0863146,1.155945789);(547.1446173,0.6363685502);(591.1708321,1.014379397) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Sweet cherry | Fruit, Drupes | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available