EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:224303 - Shearinine Q

ChEBI IDCHEBI:224303
ChEBI NameShearinine Q
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H49NO8
Net Charge0
Average Mass635.798
Monoisotopic Mass635.34582
SMILESCC1(C)CC2=C(Cc3cc(C(=O)C[C@@H]4CC[C@@]5(O)C6=CC(=O)[C@@H](C(C)(C)O)O[C@H]6CC[C@]5(C)[C@@]4(C)C(=O)O)c(N)cc32)C(C)(C)O1
InChIInChI=1S/C37H49NO8/c1-32(2)18-23-21-16-26(38)22(13-19(21)14-24(23)34(5,6)46-32)27(39)15-20-9-12-37(44)25-17-28(40)30(33(3,4)43)45-29(25)10-11-35(37,7)36(20,8)31(41)42/h13,16-17,20,29-30,43-44H,9-12,14-15,18,38H2,1-8H3,(H,41,42)/t20-,29-,30-,35+,36+,37+/m0/s1
InChIKeyYXXVAYATRZYNNA-UEBLGKCKSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (31117519)
ChEBI Ontology
Outgoing Relation(s)
Shearinine Q (CHEBI:224303) is a oxo steroid (CHEBI:35789)
IUPAC Name 
(3R,4aS,6aR,7S,8S,10aS)-8-[2-(6-amino-1,1,3,3-tetramethyl-4,9-dihydroindeno[2,1-c]pyran-7-yl)-2-oxoethyl]-10a-hydroxy-3-(2-hydroxypropan-2-yl)-6a,7-dimethyl-2-oxo-4a,5,6,8,9,10-hexahydrobenzo[]chromene-7-carboxylic acid