Identification

PhytoHub ID
PHUB000394
Name
Neoeriocitrin
Synonyms
  • Eriodictyol 7-O-neohesperidoside
CAS Number
Not Available
Average Mass
596.538
Monoisotopic Mass
596.17412033
Chemical Formula
C27H32O15
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}-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydro-1-benzopyran-4-one
InChI Key
OBKKEZLIABHSGY-BEDUMGIKSA-N
InChI Identifier
InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16?,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=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
4.42e+00 g/l
LogS (ALOGPS)
-2.13
LogP (ALOGPS)
-0.36
Hydrogen Acceptors
15
Hydrogen Donors
9
Rotatable Bond Count
6
Polar Surface Area
245.28999999999996
Refractivity
136.28470000000002
Polarizability
57.67423136702605
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.6121826294490695
pKa (strongest acidic)
8.536117144681361
FreewebChemaxon powered

Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavanones

Spectra

Record IDSourceDescriptionView
PS085901ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS085902ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS085903ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS085904ReSpectN/A Spectrum - 40, [M+H]+View Spectra
PS085907ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS085908ReSpectN/A Spectrum - 20, [M-H]-View Spectra
PS085909ReSpectN/A Spectrum - 30, [M-H]-View Spectra
PS085910ReSpectN/A Spectrum - 40, [M-H]-View Spectra
PS085911ReSpectN/A Spectrum - 50, [M-H]-View Spectra
PS085912ReSpectN/A Spectrum - 60, [M-H]-View Spectra

Food Sources

No food source information available

Metabolism

No metabolism information available

Back