precursor

Showing entry for Pelargonin

Identification

PhytoHub ID
PHUB001634
Name
Pelargonin
Systematic Name
Not Available
Synonyms
  • Pelargonidin 3,5-di-β-D-glucoside
CAS Number
Not Available
Average Mass
595.529
Monoisotopic Mass
595.165746718
Chemical Formula
C27H31O15
IUPAC Name
7-hydroxy-2-(4-hydroxyphenyl)-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1lambda4-chromen-1-ylium
InChI Key
SLCKJKWFULXZBD-ZOTFFYTFSA-O
InChI Identifier
InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
SMILES
OC[C@H]1O[C@@H](OC2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.20e+00 g/l
LogS (ALOGPS)
-2.72
LogP (ALOGPS)
-0.03
Hydrogen Acceptors
15
Hydrogen Donors
10
Rotatable Bond Count
7
Polar Surface Area
252.35999999999996
Refractivity
146.421
Polarizability
57.27706591405306
Formal Charge
1
Physiological Charge
0
pKa (strongest basic)
-3.648395350416171
pKa (strongest acidic)
6.660003787521519
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
Anthocyanins

Spectra from Online Resources

No spectra information available

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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