PhytoHub: Showing entry for Pelargonin

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

External Links

No external links

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Flavonoids
Sub-class: Anthocyanins

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(433.1125,0.02902903);(595.1661,1.0);(595.2594,0.01901902);(596.1694,0.26526527);(597.1716,0.07007007);(598.1742,0.01001001)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(271.0614,0.31931932);(272.0648,0.05205205);(433.1121,0.84584585);(433.1912,0.01201201);(434.1152,0.19019019);(435.1172,0.03703704);(595.1649,1.0);(595.2577,0.01501502);(596.1682,0.26926927);(597.1701,0.07307307)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(271.0622,1.0);(271.0993,0.02802803);(271.1249,0.02702703);(272.0653,0.17417417);(273.0673,0.02202202);(433.1124,0.02402402)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(271.062,1.0);(271.099,0.02202202);(271.1248,0.02102102);(272.0651,0.15215215);(273.0672,0.01901902);(433.1125,0.34434434);(434.1157,0.07607608);(435.1176,0.01501502);(595.1648,0.03003003)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(271.0621,1.0);(271.0993,0.03003003);(271.1248,0.02902903);(271.4749,0.01001001);(272.0651,0.16916917);(273.067,0.02102102)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(433.112,0.029);(595.166,1.0);(595.259,0.019);(596.169,0.265);(597.172,0.07);(598.174,0.01)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(271.061,0.319);(272.065,0.052);(433.112,0.846);(433.191,0.012);(434.115,0.19);(435.117,0.037);(595.165,1.0);(595.258,0.015);(596.168,0.269);(597.17,0.073)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(271.062,1.0);(271.099,0.022);(271.125,0.021);(272.065,0.152);(273.067,0.019);(433.112,0.344);(434.116,0.076);(435.118,0.015);(595.165,0.03)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(271.062,1.0);(271.099,0.028);(271.125,0.027);(272.065,0.174);(273.067,0.022);(433.112,0.024)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(271.062,1.0);(271.099,0.03);(271.125,0.029);(271.475,0.01);(272.065,0.169);(273.067,0.021)

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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Showing entry for Pelargonin