CHEBI:176702 - Emblicanin B

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ChEBI Name Emblicanin B
ChEBI ID CHEBI:176702
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C34H20O22
Net Charge 0
Average Mass 780.512
Monoisotopic Mass 780.04462
InChI InChI=1S/C34H20O22/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/h1-4,14,27,35-46H,5H2/t14-,27-/m1/s1
InChIKey JNSDMRUXOVAXNP-LOKFHWFJSA-N
SMILES O1[C@]2([C@@](OC(=O)C=3C(C=4C(C(OC2)=O)=CC(O)=C(O)C4O)=C(O)C(O)=C(O)C3)(C=5OC(=O)C=6C(C=7C(C(OC5C1=O)=O)=CC(O)=C(O)C7O)=C(O)C(O)=C(O)C6)[H])[H]
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000118). See: MetaboLights Study
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000118). 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 )
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ChEBI Ontology
Outgoing Emblicanin B (CHEBI:176702) is a tannin (CHEBI:26848)
IUPAC Name
(1R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-2(19),5,7,9,11,13,15,26,28,30,32,34,36-tridecaene-4,17,20,25,38-pentone
Manual Xref Database
52085824 ChemSpider
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Registry Number Type Source
180465-45-6 CAS Registry Number ChemIDplus