Daidzin
precursor
Showing entry for Daidzin
Identification
- PhytoHub ID
- PHUB000223
- Name
- Daidzin
- Synonyms
- 7,4'-Dihydroxyisoflavone 7-O-glucoside
- Daidzein 7-O-glucoside
- CAS Number
- Not Available
- Average Mass
- 416.382
- Monoisotopic Mass
- 416.110732224
- Chemical Formula
- C21H20O9
- IUPAC Name
- daidzin
- InChI Key
- KYQZWONCHDNPDP-QNDFHXLGSA-N
- InChI Identifier
InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
- SMILES
OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 6.61e-01 g/l
- LogS (ALOGPS)
- -2.80
- LogP (ALOGPS)
- 0.71
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 4
- Polar Surface Area
- 145.91
- Refractivity
- 101.8464
- Polarizability
- 41.25298080873285
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.981092343722586
- pKa (strongest acidic)
- 8.962957785279055
Taxonomy
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Isoflavones
Spectra
| Record ID | Source | Description | View |
|---|---|---|---|
| PR040202 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, [M-H]- | View Spectra |
| PR040203 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, [M+HCOO-]- | View Spectra |
| PR040204 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, [2M-H]- | View Spectra |
| PR040205 | MassBank | LC-ESI-QTOF Spectrum - 30 V, [M-H]- | View Spectra |
| PR040206 | MassBank | LC-ESI-QTOF Spectrum - 30 V, [M-H-C6H10O5]- | View Spectra |
| PR040207 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, [M+H]+ | View Spectra |
| PR040208 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, [M+Na]+ | View Spectra |
| PR040209 | MassBank | LC-ESI-QTOF Spectrum - 30 V, [M+H]+ | View Spectra |
| PR100257 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PR100680 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
| PS043801 | ReSpect | N/A Spectrum - 10, [M+H]+ | View Spectra |
| PS043802 | ReSpect | N/A Spectrum - 20, [M+H]+ | View Spectra |
| PS043803 | ReSpect | N/A Spectrum - 30, [M+H]+ | View Spectra |
| PS043804 | ReSpect | N/A Spectrum - 40, [M+H]+ | View Spectra |
| PS043805 | ReSpect | N/A Spectrum - 50, [M+H]+ | View Spectra |
| PS043806 | ReSpect | N/A Spectrum - 60, [M+H]+ | View Spectra |
| PS043807 | ReSpect | N/A Spectrum - 10, [M-H]- | View Spectra |
| PS043808 | ReSpect | N/A Spectrum - 20, [M-H]- | View Spectra |
| PS043809 | ReSpect | N/A Spectrum - 30, [M-H]- | View Spectra |
| PS043810 | ReSpect | N/A Spectrum - 40, [M-H]- | View Spectra |
| PS043811 | ReSpect | N/A Spectrum - 50, [M-H]- | View Spectra |
Food Sources
No food source information available
Metabolism
No metabolism information available
Daidzin