CHEBI:6089 - Jesaconitine

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name Jesaconitine
ChEBI ID CHEBI:6089
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C35H49NO12
Net Charge 0
Average Mass 675.764
Monoisotopic Mass 675.32548
InChI InChI=1S/C35H49NO12/c1-8-36-15-32(16-42-3)21(38)13-22(44-5)34-20-14-33(41)29(47-31(40)18-9-11-19(43-4)12-10-18)23(20)35(48-17(2)37,28(39)30(33)46-7)24(27(34)36)25(45-6)26(32)34/h9-12,20-30,38-39,41H,8,13-16H2,1-7H3/t20-,21-,22+,23-,24+,25+,26-,27?,28+,29-,30+,32+,33-,34+,35-/m1/s1
InChIKey MGTJNQWIXFSPLC-HQARQGIISA-N
SMILES CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccc(OC)cc5)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@H](C[C@H]2O)OC
ChEBI Ontology
Outgoing Jesaconitine (CHEBI:6089) is a diterpenoid (CHEBI:23849)
Synonym Source
Jesaconitine KEGG COMPOUND
Manual Xrefs Databases
C00001648 KNApSAcK
C08692 KEGG COMPOUND
View more database links
Registry Number Type Source
16298-90-1 CAS Registry Number KEGG COMPOUND
Last Modified
28 July 2014