Spinacetin 3-gentiobioside
precursor
Showing entry for Spinacetin 3-gentiobioside
Identification
- PhytoHub ID
- PHUB002573
- Name
- Spinacetin 3-gentiobioside
- Systematic Name
- Not Available
- Synonyms
- 3-O-[β-D-Glucopyranosyl-(1→6)-β-D-glucopyranoside]
- 3,4',5,7-Tetrahydroxy-3',6-dimethoxyflavone
- Spinacetin-3-O-gentiobioside
- CAS Number
- 101021-29-8
- Average Mass
- 670.573
- Monoisotopic Mass
- 670.174514255
- Chemical Formula
- C29H34O18
- IUPAC Name
- Not Available
- InChI Key
- ZZNVCZGRNCQHCQ-VGVXESMJSA-N
- InChI Identifier
InChI=1S/C29H34O18/c1-41-12-5-9(3-4-10(12)31)25-27(20(36)16-13(44-25)6-11(32)26(42-2)19(16)35)47-29-24(40)22(38)18(34)15(46-29)8-43-28-23(39)21(37)17(33)14(7-30)45-28/h3-6,14-15,17-18,21-24,28-35,37-40H,7-8H2,1-2H3/t14?,15?,17-,18-,21+,22?,23?,24?,28-,29-/m1/s1
- SMILES
O1C([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC3=C(C2=O)C(O)=C(OC)C(O)=C3)C4=CC(OC)=C(O)C=C4)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO
- Structure
Structure for Spinacetin 3-gentiobioside
Calculated Properties
- Solubility (ALOGPS)
- 3.76e+00 g/l
- LogS (ALOGPS)
- -2.25
- LogP (ALOGPS)
- -0.31
- Hydrogen Acceptors
- Not Available
- Hydrogen Donors
- Not Available
- Rotatable Bond Count
- Not Available
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Not Available
- Class
- Not Available
- Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Spinach | Vegetables, Leaf vegetables | 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