EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:213412 - Nigerasterol B

ChEBI IDCHEBI:213412
ChEBI NameNigerasterol B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H42O4
Net Charge0
Average Mass442.640
Monoisotopic Mass442.30831
SMILESCC(C)C(C)/C=C/[C@@H](C)[C@H]1C[C@@H](O)C2=C3C=C[C@@]45C[C@@H](O)CC[C@]4(C)[C@]3(CC[C@@]21C)OO5
InChIInChI=1S/C28H42O4/c1-17(2)18(3)7-8-19(4)22-15-23(30)24-21-10-12-27-16-20(29)9-11-26(27,6)28(21,32-31-27)14-13-25(22,24)5/h7-8,10,12,17-20,22-23,29-30H,9,11,13-16H2,1-6H3/b8-7+/t18?,19-,20+,22-,23-,25-,26+,27-,28-/m1/s1
InChIKeyCUXYDAJPLBLWQO-RKTWKBMCSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - DOI (10.1002/hlca.201200332)
ChEBI Ontology
Outgoing Relation(s)
Nigerasterol B (CHEBI:213412) is a ergostanoid (CHEBI:50403)
IUPAC Name 
(1S,6R,8R,9R,12R,13S,16S)-8-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadeca-2,4-diene-6,16-diol
Manual XrefsDatabases
30770877ChemSpider