precursor

Showing entry for Kaempferol 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside

Identification

PhytoHub ID
PHUB000678
Name
Kaempferol 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
636.559
Monoisotopic Mass
636.16903495
Chemical Formula
C29H32O16
IUPAC Name
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl]oxy}oxan-2-yl]methyl acetate
InChI Key
GMYLPJSOUAYAGD-UGFNMZIJSA-N
InChI Identifier
InChI=1S/C29H32O16/c1-10-19(33)22(36)24(38)28(41-10)42-14-7-15(32)18-16(8-14)43-26(12-3-5-13(31)6-4-12)27(21(18)35)45-29-25(39)23(37)20(34)17(44-29)9-40-11(2)30/h3-8,10,17,19-20,22-25,28-29,31-34,36-39H,9H2,1-2H3/t10-,17+,19-,20-,22+,23-,24+,25+,28-,29-/m0/s1
SMILES
C[C@@H]1O[C@@H](OC2=CC(O)=C3C(OC(C4=CC=C(O)C=C4)=C(O[C@@H]4O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]4O)C3=O)=C2)[C@H](O)[C@H](O)[C@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.64e+00 g/l
LogS (ALOGPS)
-2.59
LogP (ALOGPS)
0.45
Hydrogen Acceptors
15
Hydrogen Donors
8
Rotatable Bond Count
8
Polar Surface Area
251.35999999999996
Refractivity
147.04680000000002
Polarizability
61.44137543980029
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6122003587144005
pKa (strongest acidic)
7.08334978230715
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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