precursor

Showing entry for Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside

Identification

PhytoHub ID
PHUB000893
Name
Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
666.541
Monoisotopic Mass
666.143214126
Chemical Formula
C29H30O18
IUPAC Name
3-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid
InChI Key
YSXNEFJASLJGTK-YRCFQSNFSA-N
InChI Identifier
InChI=1S/C29H30O18/c30-9-29(41)10-43-28(26(29)40)47-25-24(39)23(38)19(8-42-21(37)7-20(35)36)46-27(25)44-12-4-15(33)22-16(34)6-17(45-18(22)5-12)11-1-2-13(31)14(32)3-11/h1-6,19,23-28,30-33,38-41H,7-10H2,(H,35,36)/t19-,23-,24+,25-,26+,27-,28+,29-/m1/s1
SMILES
OC[C@@]1(O)CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@H]2OC2=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)
1.04e+00 g/l
LogS (ALOGPS)
-2.81
LogP (ALOGPS)
0.51
Hydrogen Acceptors
17
Hydrogen Donors
9
Rotatable Bond Count
11
Polar Surface Area
288.6599999999999
Refractivity
149.20500000000007
Polarizability
63.322079875897295
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.6493998792677895
pKa (strongest acidic)
3.3729970372132363
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

Back