EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:200155 - Truncateol I

ChEBI IDCHEBI:200155
ChEBI NameTruncateol I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC16H25ClO4
Net Charge0
Average Mass316.825
Monoisotopic Mass316.14414
SMILESCC(C)=C/C=C1/C[C@@H]2O[C@@H](C(C)(C)O)C[C@@]2(O)[C@@H](Cl)[C@@H]1O
InChIInChI=1S/C16H25ClO4/c1-9(2)5-6-10-7-11-16(20,14(17)13(10)18)8-12(21-11)15(3,4)19/h5-6,11-14,18-20H,7-8H2,1-4H3/b10-6-/t11-,12+,13+,14-,16-/m0/s1
InChIKeyXLJUPGGTLAFLOF-CZCSQLEPSA-N
Species of MetaboliteComponentSourceComments
Truncatella angustata (ncbitaxon:152316) - DOI (10.1016/j.tet.2015.03.033)
ChEBI Ontology
Outgoing Relation(s)
Truncateol I (CHEBI:200155) is a benzofurans (CHEBI:35259)
IUPAC Name 
(2R,3aS,4S,5R,6Z,7aS)-4-chloro-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-enylidene)-2,3,4,5,7,7a-hexahydro-1-benzouran-3a,5-diol