Astragalin
precursor
Showing entry for Astragalin
Identification
- PhytoHub ID
- PHUB000653
- Name
- Astragalin
- Systematic Name
- Not Available
- Synonyms
- Kaempferol 3-O-glucoside
- CAS Number
- Not Available
- Average Mass
- 448.38
- Monoisotopic Mass
- 448.100561464
- Chemical Formula
- C21H20O11
- IUPAC Name
- 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
- InChI Key
- JPUKWEQWGBDDQB-QSOFNFLRSA-N
- InChI Identifier
InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1
- SMILES
OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.58e+00 g/l
- LogS (ALOGPS)
- -2.45
- LogP (ALOGPS)
- 0.52
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 4
- Polar Surface Area
- 186.36999999999998
- Refractivity
- 107.29459999999997
- Polarizability
- 42.48504394623285
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -2.98109237118166
- pKa (strongest acidic)
- 6.3723484229657545
- 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 Online Resources
Record ID | Source | Description | View |
---|---|---|---|
PR040111 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, [M-H]- | View Spectra |
PR040112 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, [2M-H]- | View Spectra |
PR040113 | MassBank | LC-ESI-QTOF Spectrum - 30 V, [M-H]- | View Spectra |
PR040114 | MassBank | LC-ESI-QTOF Spectrum - 30 V, [2M-H]- | View Spectra |
PR040115 | MassBank | LC-ESI-QTOF Spectrum - 30 V, [M+H]+ | View Spectra |
PR040116 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, [M+H]+ | View Spectra |
PR040117 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, [M+Na]+ | View Spectra |
PR100243 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
PR100662 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
PR100663 | MassBank | LC-ESI-QTOF Spectrum - 30 V, unspecified | View Spectra |
PR100971 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
PR101025 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
PS042201 | ReSpect | N/A Spectrum - 10, [M+H]+ | View Spectra |
PS042202 | ReSpect | N/A Spectrum - 20, [M+H]+ | View Spectra |
PS042203 | ReSpect | N/A Spectrum - 30, [M+H]+ | View Spectra |
PS042204 | ReSpect | N/A Spectrum - 40, [M+H]+ | View Spectra |
PS042205 | ReSpect | N/A Spectrum - 50, [M+H]+ | View Spectra |
PS042206 | ReSpect | N/A Spectrum - 60, [M+H]+ | View Spectra |
PS042207 | ReSpect | N/A Spectrum - 10, [M-H]- | View Spectra |
PS042208 | ReSpect | N/A Spectrum - 20, [M-H]- | View Spectra |
PS042209 | ReSpect | N/A Spectrum - 30, [M-H]- | View Spectra |
PS042210 | ReSpect | N/A Spectrum - 40, [M-H]- | View Spectra |
PS042211 | ReSpect | N/A Spectrum - 50, [M-H]- | View Spectra |
PS092701 | ReSpect | N/A Spectrum - 10, [M+H]+ | View Spectra |
PS092702 | ReSpect | N/A Spectrum - 20, [M+H]+ | View Spectra |
PS092703 | ReSpect | N/A Spectrum - 30, [M+H]+ | View Spectra |
PS092704 | ReSpect | N/A Spectrum - 40, [M+H]+ | View Spectra |
PS092705 | ReSpect | N/A Spectrum - 50, [M+H]+ | View Spectra |
PS092706 | ReSpect | N/A Spectrum - 60, [M+H]+ | View Spectra |
PS092707 | ReSpect | N/A Spectrum - 10, [M-H]- | View Spectra |
PS092708 | ReSpect | N/A Spectrum - 20, [M-H]- | View Spectra |
PS092709 | ReSpect | N/A Spectrum - 30, [M-H]- | View Spectra |
PS092710 | ReSpect | N/A Spectrum - 40, [M-H]- | View Spectra |
PS092711 | ReSpect | N/A Spectrum - 50, [M-H]- | View Spectra |
PS092712 | ReSpect | N/A Spectrum - 60, [M-H]- | View Spectra |
Food Sources
Name | Group | |||
---|---|---|---|---|
Broccoli | Vegetables, Cabbages | Publications | Show | |
Strawberry | Fruit, Berries | 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