EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:221660 - JBIR-137

ChEBI IDCHEBI:221660
ChEBI NameJBIR-137
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H45NO4
Net Charge0
Average Mass567.770
Monoisotopic Mass567.33486
SMILESC=C(C)C1OC2CCC3(C)C(O)(CCC4Cc5c(nc6cc7c(cc56)C=C5C7=CC(C)(C)OC5(C)C)C43C)C2=CC1O
InChIInChI=1S/C37H45NO4/c1-19(2)31-29(39)17-27-30(41-31)10-11-35(7)36(8)21(9-12-37(27,35)40)15-24-23-13-20-14-26-25(18-33(3,4)42-34(26,5)6)22(20)16-28(23)38-32(24)36/h13-14,16-18,21,29-31,38-40H,1,9-12,15H2,2-8H3
InChIKeyQPVMSZXPNHZKRE-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (22854337)
ChEBI Ontology
Outgoing Relation(s)
JBIR-137 (CHEBI:221660) is a organic heterotricyclic compound (CHEBI:26979)
JBIR-137 (CHEBI:221660) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
2,3,23,23,25,25-hexamethyl-8-prop-1-en-2-yl-7,24-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.020,28.022,27]hentriaconta-1(17),10,18(30),19,21,26,28-heptaene-9,12-diol