Didymin
precursor
Showing entry for Didymin
Identification
- PhytoHub ID
- PHUB000376
- Name
- Didymin
- Synonyms
- Isosakuranetin 7-rutinoside
- CAS Number
- Not Available
- Average Mass
- 594.566
- Monoisotopic Mass
- 594.194855775
- Chemical Formula
- C28H34O14
- IUPAC Name
- didymin
- InChI Key
- RMCRQBAILCLJGU-SMCKTMTRSA-N
- InChI Identifier
InChI=1S/C28H34O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-29,31-36H,9-10H2,1-2H3/t11-,17?,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
- SMILES
COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 2.01e+00 g/l
- LogS (ALOGPS)
- -2.47
- LogP (ALOGPS)
- -0.11
- Hydrogen Acceptors
- 14
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 7
- Polar Surface Area
- 214.05999999999997
- Refractivity
- 138.78610000000003
- Polarizability
- 59.15950024199979
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.6121823516836606
- pKa (strongest acidic)
- 8.638829544582233
Taxonomy
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavanones
Spectra
| Record ID | Source | Description | View |
|---|---|---|---|
| TY000152 | MassBank | LC-ESI-ITTOF Spectrum - -, unspecified | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Orange juice | Beverages, Non-alcoholic | Publications | Show |
Metabolism
No metabolism information available
Didymin