precursor

Showing entry for Luteolin 7-O-malonyl-glucoside

Identification

PhytoHub ID
PHUB000898
Name
Luteolin 7-O-malonyl-glucoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
534.426
Monoisotopic Mass
534.100955388
Chemical Formula
C24H22O14
IUPAC Name
3-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid
InChI Key
MGYBYJXAXUBTQF-FOBVWLSUSA-N
InChI Identifier
InChI=1S/C24H22O14/c25-11-2-1-9(3-12(11)26)15-6-14(28)20-13(27)4-10(5-16(20)37-15)36-24-23(34)22(33)21(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,21-27,32-34H,7-8H2,(H,29,30)/t17-,21-,22+,23-,24-/m1/s1
SMILES
O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C(O)=C2)[C@@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.41e-01 g/l
LogS (ALOGPS)
-2.92
LogP (ALOGPS)
1.26
Hydrogen Acceptors
13
Hydrogen Donors
7
Rotatable Bond Count
8
Polar Surface Area
229.73999999999995
Refractivity
122.53479999999996
Polarizability
49.96303142992957
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.6491030254425296
pKa (strongest acidic)
3.372997481735943
Number of Rings
4
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 Online Resources

No spectra information available

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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