FoodTCM

pedunculagin

Name(s)	pedunculagin
Scientific name(s)	chebi:7948; chembl506204; c10236; dtxsid20990656; bdbm50242262; q7160092
Formula	C34H24O22
Molecular mass	784.5
IUPAC name	(1R,2S,19R,22R)-7,8,9,12,13,14,20,28,29,30,33,34,35-tridecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone
INCHI	InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2
SMILE	OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12
CAS ID	7045-42-3
PubChem ID	442688
DrugBank ID	Not available
CHEBI ID	Not available

Description	Pedunculagin is a member of the class of compounds known as hydrolyzable tannins. Hydrolyzable tannins are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Pedunculagin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Pedunculagin can be found in a number of food items such as cloves, rubus (blackberry, raspberry), red raspberry, and guava, which makes pedunculagin a potential biomarker for the consumption of these food products. Pedunculagin is an ellagitannin. It is formed from casuarictin via the loss of a gallate group .

Description

Pedunculagin is a member of the class of compounds known as hydrolyzable tannins. Hydrolyzable tannins are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Pedunculagin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Pedunculagin can be found in a number of food items such as cloves, rubus (blackberry, raspberry), red raspberry, and guava, which makes pedunculagin a potential biomarker for the consumption of these food products. Pedunculagin is an ellagitannin. It is formed from casuarictin via the loss of a gallate group .