EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:221090 - Shimalactone B

ChEBI IDCHEBI:221090
ChEBI NameShimalactone B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H40O4
Net Charge0
Average Mass452.635
Monoisotopic Mass452.29266
SMILESC/C=C(\C)[C@@H](O)[C@@]1(C)[C@@H]2C(C)=CC(C)=C[C@]2(C)[C@@H]1/C(C)=C/[C@]1(C)[C@H]2OC(=O)[C@]1(C)C(=O)[C@@H]2C
InChIInChI=1S/C29H40O4/c1-11-16(3)22(30)28(9)20-17(4)12-15(2)13-26(20,7)21(28)18(5)14-27(8)24-19(6)23(31)29(27,10)25(32)33-24/h11-14,19-22,24,30H,1-10H3/b16-11+,18-14+/t19-,20+,21-,22+,24-,26-,27+,28-,29-/m0/s1
InChIKeyBNFUGVFXZSYVMT-SXXAEEKTSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - DOI (10.3987/com-05-10589)
ChEBI Ontology
Outgoing Relation(s)
Shimalactone B (CHEBI:221090) is a sesterterpenoid (CHEBI:26660)
IUPAC Name 
(1S,4S,6R,7S)-7-[(E)-2-[(1R,6S,7S,8S)-8-[(E,1R)-1-hydroxy-2-methylbut-2-enyl]-2,4,6,8-tetramethyl-7-bicyclo[4.2.0]octa-2,4-dienyl]prop-1-enyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
Manual XrefsDatabases
9822866ChemSpider