Identification

PhytoHub ID
PHUB000395
Name
Neohesperidin
Synonyms
  • Hesperetin 7-O-neohesperidoside
CAS Number
Not Available
Average Mass
610.565
Monoisotopic Mass
610.189770395
Chemical Formula
C28H34O15
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-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1-benzopyran-4-one
InChI Key
ARGKVCXINMKCAZ-NXNSLOOGSA-N
InChI Identifier
InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17?,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
SMILES
COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1
Structure

Calculated Properties

Solubility (ALOGPS)
3.37e+00 g/l
LogS (ALOGPS)
-2.26
LogP (ALOGPS)
-0.27
Hydrogen Acceptors
15
Hydrogen Donors
8
Rotatable Bond Count
7
Polar Surface Area
234.28999999999996
Refractivity
140.76700000000002
Polarizability
60.126955914102965
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.6121826294490695
pKa (strongest acidic)
8.609506176185299
FreewebChemaxon powered

Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavanones

Spectra

Record IDSourceDescriptionView
PS086001ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS086002ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS086003ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS086004ReSpectN/A Spectrum - 40, [M+H]+View Spectra
PS086005ReSpectN/A Spectrum - 50, [M+H]+View Spectra
PS086007ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS086008ReSpectN/A Spectrum - 20, [M-H]-View Spectra
PS086009ReSpectN/A Spectrum - 30, [M-H]-View Spectra
PS086010ReSpectN/A Spectrum - 40, [M-H]-View Spectra
PS086011ReSpectN/A Spectrum - 50, [M-H]-View Spectra
PS086012ReSpectN/A Spectrum - 60, [M-H]-View Spectra

Food Sources

No food source information available

Metabolism

No metabolism information available

Back