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Compound Summary

General Compound Information

Punicalagin

Description

Punicalagin is a tannin.

Synonyms

Punicalagin; 65995-63-3; Punicalagin, Technical grade; MFCD09838017; a pomegranate ellagitannin;

Punicalagin, analytical standard;CHEBI:167695;GLXC-14665;AKOS037514808;Punicalagin, >=98% (HPLC), from pomegranate;Q-100754;(63R,64R,64aS,616aR)-14,15,16,22,23,27,28,34,35,36,61,68,69,610,611,612,613-heptadecahydroxy-25,210,63,64,64a,66,615,616a-octahydro-61H-5,8-dioxa-6(4,3)-dibenzo[f,h]pyrano[3,4-b][1,4]dioxecina-2(1,6)-chromeno[5,4,3-cde]chromena-1,3(1,2)-dibenzenacyclononaphane-25,210,66,615,4,9-hexaone;6,7,8,11,12,23,24,27,28,29,37,43,44,45,48,49,50-heptadecahydroxy-2,14,21,33,36,39,54-heptaoxaundecacyclo[33.20.0.04,9.010,19.013,18.016,25.017,22.026,31.038,55.041,46.047,52]pentapentaconta-4,6,8,10,12,16,18,22,24,26,28,30,41,43,45,47,49,51-octadecaene-3,15,20,32,40,53-hexone;

FlavorDB ID

4224

PUBCHEM ID

44584733

Molecular Weight

1084.7

Molecular Formula

C48H28O30

Openeye Can Smiles

C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=C(C(=C(C=C3C(=O)O1)O)O)O)C(=C92)C(=O)O8)O)O)O)O)O)O)O

IUPAC Inchikey

ZJVUMAFASBFUBG-UYMKNUMKSA-N

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Compound Classification

Classification (Parent Nodes)

ClassyFire Ontology

Compound Quality

Quality information of this compound is not available!

Compound Toxicity

Toxicity and Food Additive Safety of this compound is not available!

Receptors

Receptor	REFERENCE	EC50 [µM]	Effective Concentration [µM]
TAS2R5	details	40.43	67.00
TAS2R7	details	3.95	67.00

Consensus Spectra

Spectrum Type	Spectrum View	Description	Polarity
Experimental LCMS	view	LCMS_Positive	positive