precursor

Showing entry for Apigenin 7-O-(6''-malonyl-apiosyl-glucoside)

Identification

PhytoHub ID
PHUB000863
Name
Apigenin 7-O-(6''-malonyl-apiosyl-glucoside)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
650.542
Monoisotopic Mass
650.148299506
Chemical Formula
C29H30O17
IUPAC Name
3-{[(2R,3S,4R,5R)-3,4-dihydroxy-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}oxolan-2-yl]methoxy}-3-oxopropanoic acid
InChI Key
CWXBFJLEJGCTRB-PMUUMJNOSA-N
InChI Identifier
InChI=1S/C29H30O17/c30-12-3-1-11(2-4-12)16-7-15(32)22-14(31)5-13(6-17(22)44-16)43-29-27(40)25(38)23(36)19(46-29)10-42-28-26(39)24(37)18(45-28)9-41-21(35)8-20(33)34/h1-7,18-19,23-31,36-40H,8-10H2,(H,33,34)/t18-,19-,23-,24-,25+,26-,27-,28-,29-/m1/s1
SMILES
O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.60e-01 g/l
LogS (ALOGPS)
-2.88
LogP (ALOGPS)
0.60
Hydrogen Acceptors
16
Hydrogen Donors
8
Rotatable Bond Count
11
Polar Surface Area
268.42999999999995
Refractivity
147.00470000000004
Polarizability
61.427283723146004
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.648685994337584
pKa (strongest acidic)
3.4823420421634887
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
Flavones

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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