CHEBI:3470 - Catharine

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name Catharine
ChEBI ID CHEBI:3470
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C46H54N4O10
Net Charge 0
Average Mass 822.944
Monoisotopic Mass 822.38399
InChI InChI=1S/C46H54N4O10/c1-8-28-21-29(53)24-45(41(54)58-6,37-31(15-19-49(25-28)26-51)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)57-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(60-27(3)52)46(39,56)42(55)59-7/h10-14,16,22-23,25-26,38-40,47,56H,8-9,15,17-21,24H2,1-7H3/b28-25-/t38-,39+,40+,43+,44+,45-,46-/m0/s1
InChIKey KLFYPJRLOIHTCM-CIJHUGPSSA-N
SMILES CC\C1=C\N(CCc2c([nH]c3ccccc23)[C@@](CC(=O)C1)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C=O
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via alkaloid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Catharine (CHEBI:3470) is a alkaloid (CHEBI:22315)
Synonym Source
Catharine KEGG COMPOUND
Manual Xrefs Databases
C00001705 KNApSAcK
C09129 KEGG COMPOUND
View more database links
Registry Number Type Source
1355-31-3 CAS Registry Number KEGG COMPOUND
Last Modified
28 July 2014