CHEBI:180727 - Bicornin

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Bicornin
ChEBI ID CHEBI:180727
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C48H32O30
Net Charge 0
Average Mass 1088.754
Monoisotopic Mass 1088.09784
InChI InChI=1S/C48H32O30/c49-17-1-11(2-18(50)29(17)58)42(65)76-40-38-26(72-48(78-44(67)13-5-21(53)31(60)22(54)6-13)41(40)77-43(66)12-3-19(51)30(59)20(52)4-12)10-71-45(68)16-9-23(55)32(61)35(64)36(16)73-37-25(57)8-14-27(34(37)63)28-15(47(70)74-38)7-24(56)33(62)39(28)75-46(14)69/h1-9,26,38,40-41,48-64H,10H2/t26-,38-,40-,41-,48+/m1/s1
InChIKey DOTJYWQAPHIAIF-TWNAEOARSA-N
SMILES O1[C@]2([C@@](OC(=O)C=3C=4C=5C(C(OC4C(O)=C(O)C3)=O)=CC(O)=C(OC=6C(C(OC2)=O)=CC(O)=C(O)C6O)C5O)([C@@H](OC(=O)C7=CC(O)=C(O)C(O)=C7)[C@@H](OC(=O)C8=CC(O)=C(O)C(O)=C8)[C@@H]1OC(=O)C9=CC(O)=C(O)C(O)=C9)[H])[H]
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood serum (BTO:0000133).
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 Bicornin (CHEBI:180727) is a tannin (CHEBI:26848)
IUPAC Name
[(12R,14S,15R,16R,17R)-4,5,6,22,23,29,30-heptahydroxy-9,19,26-trioxo-14,15-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,18,25-pentaoxahexacyclo[18.9.3.03,8.012,17.024,32.027,31]dotriaconta-1(29),3,5,7,20,22,24(32),27,30-nonaen-16-yl] 3,4,5-trihydroxybenzoate
Manual Xref Database
28190824 ChemSpider
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