Pelargonidin 3-O-sophoroside
precursor
Showing entry for Pelargonidin 3-O-sophoroside
Identification
- PhytoHub ID
- PHUB001642
- Name
- Pelargonidin 3-O-sophoroside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 595.529
- Monoisotopic Mass
- 595.165746718
- Chemical Formula
- C27H31O15
- IUPAC Name
- 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium
- InChI Key
- HASVPNDDKSXPGU-WGNLCONDSA-O
- InChI Identifier
InChI=1S/C27H30O15/c28-8-17-19(33)21(35)23(37)26(40-17)42-25-22(36)20(34)18(9-29)41-27(25)39-16-7-13-14(32)5-12(31)6-15(13)38-24(16)10-1-3-11(30)4-2-10/h1-7,17-23,25-29,33-37H,8-9H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1
- SMILES
OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
- Structure
Structure for Pelargonidin 3-O-sophoroside
Calculated Properties
- Solubility (ALOGPS)
- 1.63e+00 g/l
- LogS (ALOGPS)
- -2.59
- LogP (ALOGPS)
- 0.10
- Hydrogen Acceptors
- 15
- Hydrogen Donors
- 10
- Rotatable Bond Count
- 7
- Polar Surface Area
- 252.35999999999996
- Refractivity
- 146.68990000000005
- Polarizability
- 56.68058355932849
- Formal Charge
- 1
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6483775957631734
- pKa (strongest acidic)
- 6.396815323828055
- 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", "Primary alcohols", "Secondary alcohols"]
- External Descriptor Annotations
- ["Anthocyanidins", "Anthocyanidins and anthocyanins", "anthocyanidin glycoside"]
- 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", "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 | (163.0600999,2.437107154);(255.0651853,7.035698585);(269.0444498,7.929164043);(271.0600999,28.89802392);(273.0757499,3.421997731);(415.1023586,3.495735241);(417.1180087,6.479808704);(431.0972732,2.564459138);(433.1129233,9.044934821);(577.155182,7.220753457);(595.1657467,3.223578214) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (163.0600999,2.915962819);(241.0495352,2.469152351);(243.0651853,5.740650938);(255.0651853,5.619620858);(269.0444498,2.611742361);(271.0600999,33.90583333);(273.0757499,13.66510098);(415.1023586,1.794554072);(417.1180087,3.786521624);(433.1129233,4.191489288);(435.1285734,1.780141329);(577.155182,2.756421024) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01784114,0.7510059932);(69.0334912,0.7806930712);(77.00219107,2.151421369);(87.00767038,0.6798976393);(103.0389705,0.9680615259);(105.0334912,1.35856711);(121.0284058,6.949077131);(123.0440559,7.292702388);(137.0233204,3.210059741);(145.0495352,0.8688429877);(147.0651853,0.7420790899);(159.0287997,0.5626693331);(161.0444498,1.17969763);(163.0600999,5.339869899);(179.0550145,0.5537759804);(229.0495352,1.257741045);(239.0338851,0.6372561272);(241.0495352,2.018260486);(243.0651853,3.364664572);(253.0495352,2.458124238);(255.0651853,3.594010749);(257.0808353,1.407499977);(269.0444498,5.221613471);(271.0600999,20.61254936);(273.0757499,3.145405675);(415.1023586,0.8141243853);(417.1180087,0.8165400469);(507.1497027,0.7135444181);(577.155182,1.068576543) |
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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Pelargonidin 3-O-sophoroside | Pelargonidin 3-O-sophoroside | human | plasma, urine | unchanged | No data | No data | Not Available | C27H31O15 | 595.165746718 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value | |||
|---|---|---|---|---|---|---|
| Pelargonidin 3-O-sophoroside | Pelargonidin 3-O-sophoroside | Age | Not studied | |||
| Pelargonidin 3-O-sophoroside | Pelargonidin 3-O-sophoroside | Bmi | Not studied | |||
| Pelargonidin 3-O-sophoroside | Pelargonidin 3-O-sophoroside | Ethnicity | Not studied | |||
| Pelargonidin 3-O-sophoroside | Pelargonidin 3-O-sophoroside | Genotype | Not studied | |||
| Pelargonidin 3-O-sophoroside | Pelargonidin 3-O-sophoroside | Health_status | Not studied | |||
| Pelargonidin 3-O-sophoroside | Pelargonidin 3-O-sophoroside | Microbiota | Not studied | |||
| Pelargonidin 3-O-sophoroside | Pelargonidin 3-O-sophoroside | Sex | Not studied | |||
| Pelargonidin 3-O-sophoroside | Pelargonidin 3-O-sophoroside | Smoking | Not studied |