EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:208540 - Libertalide I

ChEBI IDCHEBI:208540
ChEBI NameLibertalide I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC16H27ClO4
Net Charge0
Average Mass318.841
Monoisotopic Mass318.15979
SMILESC[C@H]1CC[C@H]2[C@H](C1)[C@H](Cl)[C@@H](O)[C@@](C)(O)[C@]2(C)C(=O)CCO
InChIInChI=1S/C16H27ClO4/c1-9-4-5-11-10(8-9)13(17)14(20)16(3,21)15(11,2)12(19)6-7-18/h9-11,13-14,18,20-21H,4-8H2,1-3H3/t9-,10-,11-,13-,14+,15-,16+/m0/s1
InChIKeyTYDYWVPUCGBINT-PQVBHYNXSA-N
ChEBI Ontology
Outgoing Relation(s)
Libertalide I (CHEBI:208540) is a β-hydroxy ketone (CHEBI:55380)
IUPAC Name 
1-[(1R,2S,3S,4S,4aS,6S,8aS)-4-chloro-2,3-dihydroxy-1,2,6-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-hydroxypropan-1-one
Manual XrefsDatabases
78439021ChemSpider