Spinacetin 3-O-glucosyl-(1->6)-[apiosyl(1->2)]-glucoside
precursor
Showing entry for Spinacetin 3-O-glucosyl-(1->6)-[apiosyl(1->2)]-glucoside
Identification
- PhytoHub ID
- PHUB000725
- Name
- Spinacetin 3-O-glucosyl-(1->6)-[apiosyl(1->2)]-glucoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 802.688
- Monoisotopic Mass
- 802.216772992
- Chemical Formula
- C34H42O22
- IUPAC Name
- 3-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one
- InChI Key
- NVYWCFHFPXGDKS-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C34H42O22/c1-48-14-5-11(3-4-12(14)37)26-28(22(42)18-15(52-26)6-13(38)27(49-2)21(18)41)55-32-29(56-33-30(46)34(47,9-36)10-51-33)24(44)20(40)17(54-32)8-50-31-25(45)23(43)19(39)16(7-35)53-31/h3-6,16-17,19-20,23-25,29-33,35-41,43-47H,7-10H2,1-2H3
- SMILES
COC1=CC(=CC=C1O)C1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC2OCC(O)(CO)C2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 7.33e+00 g/l
- LogS (ALOGPS)
- -2.04
- LogP (ALOGPS)
- -0.67
- Hydrogen Acceptors
- 22
- Hydrogen Donors
- 12
- Rotatable Bond Count
- 12
- Polar Surface Area
- 342.90000000000003
- Refractivity
- 179.30450000000005
- Polarizability
- 76.72516091835345
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6786130721304944
- pKa (strongest acidic)
- 6.902747375608618
- Number of Rings
- 6
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavonols
Spectra from Online Resources
No spectra information available
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