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

NameGroup
SpinachVegetables, Leaf vegetables PublicationsShow

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

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