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

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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