Isorhamnetin 3-O-galactoside
precursor
Showing entry for Isorhamnetin 3-O-galactoside
Identification
- PhytoHub ID
- PHUB000663
- Name
- Isorhamnetin 3-O-galactoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 478.406
- Monoisotopic Mass
- 478.111126148
- Chemical Formula
- C22H22O12
- IUPAC Name
- 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
- InChI Key
- CQLRUIIRRZYHHS-UVHBULKNSA-N
- InChI Identifier
InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16+,18+,19-,22+/m1/s1
- SMILES
COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
- Structure
Structure for Isorhamnetin 3-O-galactoside
Calculated Properties
- Solubility (ALOGPS)
- 1.22e+00 g/l
- LogS (ALOGPS)
- -2.59
- LogP (ALOGPS)
- 0.64
- Hydrogen Acceptors
- 12
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 5
- Polar Surface Area
- 195.6
- Refractivity
- 113.75779999999996
- Polarizability
- 45.54114812704786
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -2.98109237118166
- pKa (strongest acidic)
- 6.374289082880093
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavonols
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| LC-MS/MS | ESI- LC-Q-TOF/MS | Negative | medium | View Spectrum | (151.004,0.039);(242.0237,0.034);(243.0302,0.679);(257.0467,0.295);(270.0189,0.069);(271.0255,0.762);(285.0414,0.663);(286.0503,0.216);(299.0214,0.256);(300.0293,0.137);(314.044,0.999);(315.0536,0.127);(477.1033,0.03) | |
| LC-MS/MS | ESI- LC-Q-TOF/MS | Positive | low | View Spectrum | (85.0297,0.076);(97.0295,0.025);(153.0202,0.078);(229.0512,0.038);(257.0462,0.026);(273.0404,0.02);(274.0499,0.039);(285.0418,0.045);(302.0441,0.13);(317.066,0.999);(479.1189,0.021) | |
| LC-MS/MS | ESI- LC-Q-TOF/MS | Negative | low | View Spectrum | (199.0435,0.094);(242.0267,0.21);(243.034,0.551);(257.0509,0.18);(270.0224,0.193);(271.0299,0.544);(285.0459,0.329);(299.0264,0.138);(314.0474,0.672);(315.0584,0.13);(477.1033,0.999) |
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