EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:212108 - Cuniculene 6B

Default Structure
ChEBI IDCHEBI:212108
ChEBI NameCuniculene 6B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H52N2O7S
Net Charge0
Average Mass608.842
Monoisotopic Mass608.34952
SMILESC=C(/C=C/C(C)C(O)CC(O)CC(=C)CC)C/C=C/C(=C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO
InChIInChI=1S/C32H52N2O7S/c1-8-22(2)18-26(36)20-27(37)25(5)13-12-23(3)10-9-11-24(4)19-29(39)42-17-16-33-28(38)14-15-34-31(41)30(40)32(6,7)21-35/h9,11-13,25-27,30,35-37,40H,2-4,8,10,14-21H2,1,5-7H3,(H,33,38)(H,34,41)/b11-9+,13-12+
InChIKeyGHQBYAGYCOKTAX-GNDASISDSA-N
Species of MetaboliteComponentSourceComments
Aquimarinaspecies Aq78 (ncbitaxon:1191889) - PubMed (31308532)
ChEBI Ontology
Outgoing Relation(s)
Cuniculene 6B (CHEBI:212108) is a thioester (CHEBI:51277)
IUPAC Name 
S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] (4E,8E)-11,13-dihydroxy-10-methyl-3,7,15-trimethylideneheptadeca-4,8-dienethioate
Manual XrefsDatabases
88293800ChemSpider