EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:186394 - (-)-Asbestinine 2

ChEBI IDCHEBI:186394
ChEBI Name(-)-Asbestinine 2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H44O6
Net Charge0
Average Mass476.654
Monoisotopic Mass476.31379
SMILES[H][C@@]12O[C@@]3([H])C/C(C)=C\CC(OC(=O)CCC)[C@]1(C)OC[C@H](C)[C@]1([H])C[C@@H](C)[C@@H](OC(=O)CCC)[C@]3([H])[C@@]21[H]
InChIInChI=1S/C28H44O6/c1-7-9-22(29)33-21-12-11-16(3)13-20-25-24-19(14-17(4)26(25)34-23(30)10-8-2)18(5)15-31-28(21,6)27(24)32-20/h11,17-21,24-27H,7-10,12-15H2,1-6H3/b16-11-/t17-,18+,19+,20+,21?,24+,25+,26-,27+,28+/m1/s1
InChIKeyCCQWAVHYCCPOEQ-CCRBKCMOSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
(-)-Asbestinine 2 (CHEBI:186394) is a oxacycle (CHEBI:38104)
IUPAC Name 
[(1S,2S,3R,4R,5R,7S,8R,11S,14Z,17S)-4-butanoyloxy-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-12-yl] butanoate
Manual XrefsDatabases
113385737ChemSpider