Identification

PhytoHub ID
PHUB000397
Name
Poncirin
Synonyms
  • Citrifolioside
  • Isosakuranetin 7-O-neohesperidoside
CAS Number
Not Available
Average Mass
594.566
Monoisotopic Mass
594.194855775
Chemical Formula
C28H34O14
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-methoxyphenyl)-2,3-dihydro-1-benzopyran-4-one
InChI Key
NLAWPKPYBMEWIR-YZOWQMJMSA-N
InChI Identifier
InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17?,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
SMILES
COC1=CC=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)
2.32e+00 g/l
LogS (ALOGPS)
-2.41
LogP (ALOGPS)
-0.13
Hydrogen Acceptors
14
Hydrogen Donors
7
Rotatable Bond Count
7
Polar Surface Area
214.05999999999997
Refractivity
138.78610000000003
Polarizability
59.32941710691001
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.981092569339441
pKa (strongest acidic)
8.6388947998884
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Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavanones

Spectra

Record IDSourceDescriptionView
PR100363MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100811MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra
PR100812MassBankLC-ESI-QTOF Spectrum - 30 V, unspecifiedView Spectra
PS086501ReSpectN/A Spectrum - 10, [M+H]+View Spectra
PS086502ReSpectN/A Spectrum - 20, [M+H]+View Spectra
PS086503ReSpectN/A Spectrum - 30, [M+H]+View Spectra
PS086504ReSpectN/A Spectrum - 40, [M+H]+View Spectra
PS086505ReSpectN/A Spectrum - 50, [M+H]+View Spectra
PS086506ReSpectN/A Spectrum - 60, [M+H]+View Spectra
PS086507ReSpectN/A Spectrum - 10, [M-H]-View Spectra
PS086508ReSpectN/A Spectrum - 20, [M-H]-View Spectra
PS086509ReSpectN/A Spectrum - 30, [M-H]-View Spectra
PS086510ReSpectN/A Spectrum - 40, [M-H]-View Spectra
PS086511ReSpectN/A Spectrum - 50, [M-H]-View Spectra
PS086512ReSpectN/A Spectrum - 60, [M-H]-View Spectra

Food Sources

No food source information available

Metabolism

No metabolism information available

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