EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:226793 - Secopenitrem B

ChEBI IDCHEBI:226793
ChEBI NameSecopenitrem B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H47NO5
Net Charge0
Average Mass585.785
Monoisotopic Mass585.34542
SMILESC=C1Cc2ccc3nc4c(c3c2[C@H]2[C@@H]1C[C@@H]2C(C)(C)O)C[C@@H]1CC[C@@]2(O)[C@@]35O[C@@H]3[C@@H](O)[C@@H](C(=C)C)O[C@H]5CC[C@]2(C)[C@@]41C
InChIInChI=1S/C37H47NO5/c1-17(2)30-29(39)32-37(43-32)25(42-30)11-12-34(6)35(7)20(10-13-36(34,37)41)15-22-28-24(38-31(22)35)9-8-19-14-18(3)21-16-23(33(4,5)40)27(21)26(19)28/h8-9,20-21,23,25,27,29-30,32,38-41H,1,3,10-16H2,2,4-7H3/t20-,21+,23-,25-,27-,29-,30+,32+,34+,35+,36-,37-/m0/s1
InChIKeyRXIIMUUHXDIUNS-JPOHLTMNSA-N
Species of MetaboliteComponentSourceComments
Aspergillus sulphureus (ncbitaxon:138284) - DOI (10.1021/jo00033a030)
ChEBI Ontology
Outgoing Relation(s)
Secopenitrem B (CHEBI:226793) is a organic heterotricyclic compound (CHEBI:26979)
Secopenitrem B (CHEBI:226793) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(2S,3R,6S,8R,9S,10R,12S,13S,16S,21S,22S,24S)-22-(2-hydroxypropan-2-yl)-2,3-dimethyl-25-methylidene-8-prop-1-en-2-yl-7,11-dioxa-31-azanonacyclo[16.13.0.02,16.03,13.06,12.010,12.019,30.020,27.021,24]hentriaconta-1(18),19(30),20(27),28-tetraene-9,13-diol
Manual XrefsDatabases
78440444ChemSpider