CHEBI:5239 - Gabunine

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name Gabunine
ChEBI ID CHEBI:5239
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C42H50N4O5
Net Charge 0
Average Mass 690.872
Monoisotopic Mass 690.37812
InChI InChI=1S/C42H50N4O5/c1-6-23-14-22-19-42(41(48)51-5)38-26(12-13-46(21-22)39(23)42)28-18-35(49-3)29(16-33(28)45-38)30-15-27-24(7-2)20-43-34(36(27)40(47)50-4)17-31-25-10-8-9-11-32(25)44-37(30)31/h7-11,16,18,22-23,27,30,34,36,39,43-45H,6,12-15,17,19-21H2,1-5H3/b24-7-/t22-,23-,27?,30+,34+,36?,39-,42+/m0/s1
InChIKey XVSWNFDALFLWFM-QMSPWGGVSA-N
SMILES CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5cc([C@H]6C[C@@H]7C([C@@H](Cc8c6[nH]c6ccccc86)NC\C7=C\C)C(=O)OC)c(OC)cc45)[C@](C2)([C@H]13)C(=O)OC
ChEBI Ontology
Outgoing Gabunine (CHEBI:5239) is a citraconoyl group (CHEBI:23315)
Synonym Source
Gabunine KEGG COMPOUND
Manual Xrefs Databases
C00001730 KNApSAcK
C09195 KEGG COMPOUND
View more database links
Registry Number Type Source
1357-30-8 CAS Registry Number KEGG COMPOUND
Last Modified
28 July 2014