precursor

Showing entry for Rhoifolin

Identification

PhytoHub ID
PHUB000903
Name
Rhoifolin
Systematic Name
Not Available
Synonyms
  • Apigenin 7-O-neohesperidoside
CAS Number
Not Available
Average Mass
578.523
Monoisotopic Mass
578.163555646
Chemical Formula
C27H30O14
IUPAC Name
7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
InChI Key
PTKZEWKSNFRXLZ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
SMILES
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.55e+00 g/l
LogS (ALOGPS)
-2.36
LogP (ALOGPS)
-0.00
Hydrogen Acceptors
14
Hydrogen Donors
8
Rotatable Bond Count
6
Polar Surface Area
225.05999999999997
Refractivity
135.92789999999997
Polarizability
56.77391073360466
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.9810925693394505
pKa (strongest acidic)
7.2976229448889365
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 Online Resources

Record IDSourceDescriptionView
FIO00220MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00221MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00222MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00223MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00224MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
FIO00225MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00226MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00227MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00228MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00229MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
PR040069MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 eV, [M-H]-View Spectra
PR040070MassBankLC-ESI-QTOF Spectrum - 30 eV, [M-H]-View Spectra
PR040071MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 eV, [M+H]+View Spectra
PR040072MassBankLC-ESI-QTOF Spectrum - 30 eV, [M+H]+View Spectra
PR100236MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100650MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100651MassBankLC-ESI-QTOF Spectrum - 30 V, unspecifiedView Spectra
PS041401ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS041402ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS041403ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS041404ReSpectN/A Spectrum - 40, [M+H]+View Spectra
PS041405ReSpectN/A Spectrum - 50, [M+H]+View Spectra
PS041406ReSpectN/A Spectrum - 60, [M+H]+View Spectra
PS041407ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS041408ReSpectN/A Spectrum - 20, [M-H]-View Spectra
PS041409ReSpectN/A Spectrum - 30, [M-H]-View Spectra
PS041410ReSpectN/A Spectrum - 40, [M-H]-View Spectra
PS041411ReSpectN/A Spectrum - 50, [M-H]-View Spectra
PS041412ReSpectN/A Spectrum - 60, [M-H]-View Spectra
TY000172MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra
TY000173MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra
TY000174MassBankLC-ESI-ITTOF Spectrum - -, unspecifiedView Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView

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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