precursor

Showing entry for Spinacetin 3-O-glucosyl-(1->6)-glucoside

Identification

PhytoHub ID
PHUB000726
Name
Spinacetin 3-O-glucosyl-(1->6)-glucoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
670.573
Monoisotopic Mass
670.174514255
Chemical Formula
C29H34O18
IUPAC Name
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one
InChI Key
ZZNVCZGRNCQHCQ-UHFFFAOYSA-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
SMILES
COC1=CC(=CC=C1O)C1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.76e+00 g/l
LogS (ALOGPS)
-2.25
LogP (ALOGPS)
-0.31
Hydrogen Acceptors
18
Hydrogen Donors
10
Rotatable Bond Count
9
Polar Surface Area
283.97999999999996
Refractivity
152.63430000000002
Polarizability
64.12436600995052
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6486860438288162
pKa (strongest acidic)
6.902751336003259
Number of Rings
5
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 Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

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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