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CHEBI:167703 - Pedunculagin II (Digalloyl-HHDP-hex)

ChEBI IDCHEBI:167703
ChEBI NamePedunculagin II (Digalloyl-HHDP-hex)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H26O22
Net Charge0
Average Mass786.560
Monoisotopic Mass786.09157
SMILESO=C(OC1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC2C(OC(=O)c2cc(O)c(O)c(O)c2)C1O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)55-29-27(47)34(56-31(49)9-3-14(37)22(42)15(38)4-9)53-18-7-52-32(50)10-5-16(39)23(43)25(45)19(10)20-11(33(51)54-28(18)29)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-47H,7H2
InChIKeyNLDMNSXOCDLTTB-UHFFFAOYSA-N
Roles Classification
Application:
astringent  A compound that causes the contraction of body tissues, typically used to reduce bleeding from minor abrasions.
ChEBI Ontology
Outgoing Relation(s)
Pedunculagin II (Digalloyl-HHDP-hex) (CHEBI:167703) is a tannin (CHEBI:26848)
IUPAC Name 
[3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate
Manual XrefsDatabases
HMDB0039264HMDB
413780ChemSpider