CHEBI:169516 - {6,7,8,11,12,13,21,22-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.0?,?.0??,??]tricosa-4,6,8,10,12,14-hexaen-23-yl}oxidanesulfonic acid

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ChEBI Name {6,7,8,11,12,13,21,22-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.0?,?.0??,??]tricosa-4,6,8,10,12,14-hexaen-23-yl}oxidanesulfonic acid
ChEBI ID CHEBI:169516
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C20H18O17S
Net Charge 0
Average Mass 562.410
Monoisotopic Mass 562.02647
InChI InChI=1S/C20H18O17S/c21-6-1-4-9(13(25)11(6)23)10-5(2-7(22)12(24)14(10)26)19(29)36-17-15(27)20(30)35-8(3-34-18(4)28)16(17)37-38(31,32)33/h1-2,8,15-17,20-27,30H,3H2,(H,31,32,33)
InChIKey HAPCKMRMLCABEH-UHFFFAOYSA-N
SMILES S(OC1C2OC(=O)C=3C(C=4C(C(OCC1OC(O)C2O)=O)=CC(O)=C(O)C4O)=C(O)C(O)=C(O)C3)(O)(=O)=O
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
Roles Classification
Application(s): astringent
A compound that causes the contraction of body tissues, typically used to reduce bleeding from minor abrasions.
(via tannin )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing {6,7,8,11,12,13,21,22-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.0?,?.0??,??]tricosa-4,6,8,10,12,14-hexaen-23-yl}oxidanesulfonic acid (CHEBI:169516) is a tannin (CHEBI:26848)
IUPAC Name
(6,7,8,11,12,13,21,22-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl) hydrogen sulate
Manual Xref Database
HMDB0133407 HMDB
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