CHEBI:6773 - Mesaconitine

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name Mesaconitine
ChEBI ID CHEBI:6773
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C33H45NO11
Net Charge 0
Average Mass 631.712
Monoisotopic Mass 631.29926
InChI InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1
InChIKey XUHJBXVYNBQQBD-TUWOXVOMSA-N
SMILES COC[C@]12CN(C)C3[C@@H]4[C@H](OC)[C@H]1[C@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@H](C[C@H]2O)OC
ChEBI Ontology
Outgoing Mesaconitine (CHEBI:6773) is a diterpenoid (CHEBI:23849)
Synonym Source
Mesaconitine KEGG COMPOUND
Manual Xrefs Databases
C00001654 KNApSAcK
C00028576 KNApSAcK
C08698 KEGG COMPOUND
View more database links
Registry Number Type Source
2752-64-9 CAS Registry Number KEGG COMPOUND
Last Modified
28 July 2014