EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:219249 - Inonotsutriol E

Default Structure
ChEBI IDCHEBI:219249
ChEBI NameInonotsutriol E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H50O3
Net Charge0
Average Mass458.727
Monoisotopic Mass458.37600
SMILESC=C(C)[C@@H](O)C[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C30H50O3/c1-18(2)23(31)17-24(32)19(3)20-11-15-30(8)22-9-10-25-27(4,5)26(33)13-14-28(25,6)21(22)12-16-29(20,30)7/h19-20,23-26,31-33H,1,9-17H2,2-8H3/t19-,20+,23-,24+,25-,26-,28+,29+,30-/m0/s1
InChIKeyHPSNYACQJUVHEL-GSKNDUBLSA-N
Species of MetaboliteComponentSourceComments
Inonotus obliquus (ncbitaxon:167356) - DOI (10.1016/j.phytol.2011.07.001)
ChEBI Ontology
Outgoing Relation(s)
Inonotsutriol E (CHEBI:219249) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(3S,5R,6S)-6-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-1-ene-3,5-diol