CHEBI:167698 - Lagerstannin B

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ChEBI Name Lagerstannin B
ChEBI ID CHEBI:167698
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C41H26O27
Net Charge 0
Average Mass 950.632
Monoisotopic Mass 950.06615
InChI InChI=1S/C41H26O27/c42-11-2-7-16(26(50)23(11)47)17-8(3-12(43)24(48)27(17)51)38(60)66-33-14(5-64-37(7)59)65-40(62)10-1-6(21(45)31(55)22(10)46)15-20-19(30(54)32(56)29(15)53)18-9(4-13(44)25(49)28(18)52)39(61)68-35(36(57)58)34(33)67-41(20)63/h1-4,14,33-35,42-56H,5H2,(H,57,58)
InChIKey KBYFJXDVZWTLIU-UHFFFAOYSA-N
SMILES O=C1OC2C(OC(=O)C3=C(C(O)=C(O)C(=C3)O)C4=C(C(OC2)=O)C=C(O)C(=C4O)O)C5OC(=O)C=6C(C7=CC1=C(O)C(O)=C7O)=C(O)C(O)=C(O)C6C=8C(O)=C(O)C(=CC8C(OC5C(=O)O)=O)O
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 Lagerstannin B (CHEBI:167698) is a tannin (CHEBI:26848)
IUPAC Name
7,8,9,12,13,14,24,25,26,29,30,31,34,35,36-pentadecahydroxy-4,17,22,39,43-pentaoxo-3,18,21,40,42-pentaoxaoctacyclo[26.13.3.123,27.02,20.05,10.011,16.032,44.033,38]pentatetraconta-5,7,9,11,13,15,23,25,27(45),28(44),29,31,33,35,37-pentadecaene-41-carboxylic acid