PhytoHub: Showing entry for Rhoifolin 4'-O-glucoside

Rhoifolin 4'-O-glucoside

Identification

PhytoHub ID

PHUB000904

Name

Rhoifolin 4'-O-glucoside

Systematic Name

Not Available

Synonyms

Apigenin 7-O-neohesperidoside 4'-glucoside

CAS Number

Not Available

Average Mass

740.664

Monoisotopic Mass

740.216379068

Chemical Formula

C₃₃H₄₀O₁₉

IUPAC Name

7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

InChI Key

JVXZRQGOGOXCEC-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C33H40O19/c1-11-22(38)25(41)28(44)31(46-11)52-30-27(43)24(40)20(10-35)51-33(30)48-14-6-15(36)21-16(37)8-17(49-18(21)7-14)12-2-4-13(5-3-12)47-32-29(45)26(42)23(39)19(9-34)50-32/h2-8,11,19-20,22-36,38-45H,9-10H2,1H3

SMILES

CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C(O)C(O)C1O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 4.04e+00 g/l
LogS (ALOGPS): -2.26
LogP (ALOGPS): -0.57
Hydrogen Acceptors: 19
Hydrogen Donors: 11
Rotatable Bond Count: 9
Polar Surface Area: 304.21
Refractivity: 168.0723
Polarizability: 71.71935161841667
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -3.648395345629195
pKa (strongest acidic): 7.314196448026846
Number of Rings: 6
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: Yes

External Links

Phenol-Explorer: 288
FooDB (Compounds): FDB021744

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Flavonoids
Sub-class: Flavones

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

LC-MS/MS	LC-ESI-QTOF	Negative	medium	View Spectrum	(117.034,0.04504505);(163.0046,0.02402402);(227.0352,0.03203203);(239.0338,0.02402402);(255.0308,0.35335335);(256.0345,0.03103103);(267.0327,0.02602603);(283.026,0.29229229);(284.0289,0.03403403);(285.0415,1.0);(286.0453,0.08208208)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(255.0314,0.02602603);(283.0255,0.66466466);(284.0284,0.07207207);(285.0415,1.0);(286.0443,0.07207207)
LC-MS/MS	LC-ESI-QTOF	Negative	low	View Spectrum	(283.0255,0.63763764);(284.0277,0.1011011);(285.041,1.0);(286.0446,0.09009009)
LC-MS/MS	LC-ESI-QTOF	Negative	medium	View Spectrum	(117.0352,1.0);(119.0523,0.20820821);(136.9883,0.32232232);(136.9999,0.32232232);(139.0043,0.26226226);(163.0055,0.16316316);(165.0032,0.14614615);(239.0369,0.24924925);(255.0298,0.58458458);(285.0414,0.67467467)

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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Showing entry for Rhoifolin 4'-O-glucoside