Pelargonidin 3-O-glucosyl-rutinoside
precursor
Showing entry for Pelargonidin 3-O-glucosyl-rutinoside
Identification
- PhytoHub ID
- PHUB001639
- Name
- Pelargonidin 3-O-glucosyl-rutinoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 741.671
- Monoisotopic Mass
- 741.22365552
- Chemical Formula
- C33H41O19
- IUPAC Name
- 3-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-{[(2S,3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium
- InChI Key
- YGSWCXGIDLPEGH-CUYVBVLOSA-O
- InChI Identifier
InChI=1S/C33H40O19/c1-11-21(38)24(41)27(44)31(47-11)46-10-20-23(40)26(43)30(52-32-28(45)25(42)22(39)19(9-34)50-32)33(51-20)49-18-8-15-16(37)6-14(36)7-17(15)48-29(18)12-2-4-13(35)5-3-12/h2-8,11,19-28,30-34,38-45H,9-10H2,1H3,(H2-,35,36,37)/p+1/t11-,19?,20+,21+,22+,23-,24+,25-,26-,27+,28-,30+,31+,32-,33+/m0/s1
- SMILES
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC=C(O)C=C3)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O
- Structure
Structure for Pelargonidin 3-O-glucosyl-rutinoside
Calculated Properties
- Solubility (ALOGPS)
- 3.62e+00 g/l
- LogS (ALOGPS)
- -2.33
- LogP (ALOGPS)
- -0.08
- Hydrogen Acceptors
- 19
- Hydrogen Donors
- 12
- Rotatable Bond Count
- 9
- Polar Surface Area
- 311.28
- Refractivity
- 177.55950000000007
- Polarizability
- 72.06167072681318
- Formal Charge
- 1
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.676496932449043
- pKa (strongest acidic)
- 6.3968149460864385
- Number of Rings
- 6
- 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", "Flavonoid-3-O-glycosides", "Heteroaromatic compounds", "Hydrocarbon derivatives", "O-glycosyl compounds", "Oligosaccharides", "Organic cations", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- 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", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "O-glycosyl compound", "Oligosaccharide", "Organic cation", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Polyol", "Primary alcohol", "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 | (147.0651853,1.547094319);(163.0600999,1.457952719);(255.0651853,5.996030733);(257.0808353,1.770905105);(269.0444498,6.645431423);(271.0600999,26.83709296);(273.0757499,3.131781899);(433.1129233,1.361434089);(561.1602674,3.254504342);(563.1759175,5.251107709);(577.155182,3.378031149);(579.1708321,7.871452097);(581.1864822,1.214006683);(595.1657467,1.535696432);(723.2130908,6.9013925);(741.2236555,2.451148241) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (123.0440559,1.286007746);(147.0651853,2.522380959);(163.0600999,1.355993582);(241.0495352,1.96538655);(243.0651853,4.799886679);(245.0808353,1.315156689);(255.0651853,4.700670785);(269.0444498,2.09670373);(271.0600999,29.73361788);(273.0757499,12.17416579);(417.1180087,1.511132242);(433.1129233,5.893489063);(561.1602674,1.265707776);(563.1759175,2.323463586);(579.1708321,4.14113866);(581.1864822,1.367722914);(723.2130908,2.619557202) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (45.0334912,0.5786892169);(77.00219107,1.869939268);(87.00767038,1.298369002);(103.0389705,0.7652579231);(105.0334912,1.015365838);(121.0284058,6.206420649);(123.0440559,6.459227324);(137.0233204,2.616927183);(145.0495352,1.01862072);(147.0651853,2.121143995);(163.0600999,1.417937519);(177.0757499,0.7545543656);(229.0495352,1.076098195);(239.0338851,0.5581422166);(241.0495352,1.658464472);(243.0651853,2.808118455);(253.0495352,2.107243577);(255.0651853,3.094554503);(257.0808353,1.06609399);(269.0444498,4.502729353);(271.0600999,19.25117623);(273.0757499,2.927051927);(307.1023586,0.6157660382);(309.1180087,2.485853287);(415.1023586,1.131743325);(417.1180087,0.8414681853);(433.1129233,1.639202025);(561.1602674,0.6667801807);(563.1759175,0.7589822119);(665.171226,0.5432433806);(723.2130908,1.131478937) |
Food Sources
No food source information available
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