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CHEBI:168109 - Pterocaryanin B

ChEBI IDCHEBI:168109
ChEBI NamePterocaryanin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H22O18
Net Charge0
Average Mass634.455
Monoisotopic Mass634.08061
SMILESO=C(OC1C(CO)OC(O)C2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC21)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C27H22O18/c28-5-13-21(43-24(38)6-1-9(29)16(33)10(30)2-6)22-23(27(41)42-13)45-26(40)8-4-12(32)18(35)20(37)15(8)14-7(25(39)44-22)3-11(31)17(34)19(14)36/h1-4,13,21-23,27-37,41H,5H2
InChIKeyXFEDUHVHOZXTGB-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
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)
Pterocaryanin B (CHEBI:168109) is a tannin (CHEBI:26848)
IUPAC Name 
[3,4,5,11,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-14-yl] 3,4,5-trihydroxybenzoate
Manual XrefsDatabases
HMDB0039743HMDB