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CHEBI:208424 - Aspersecosteroid B

ChEBI IDCHEBI:208424
ChEBI NameAspersecosteroid B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H40O9
Net Charge0
Average Mass520.619
Monoisotopic Mass520.26723
SMILESCC(C)[C@@H](C)[C@@H](O)[C@@H]1O[C@H]2C[C@]3(O)C4=CC(=O)[C@@]5(O)C[C@@H](O)CC[C@]6(C)C(=O)[C@H](O[C@@]46O5)[C@]3(C)[C@H]2[C@@H]1C
InChIInChI=1S/C28H40O9/c1-12(2)13(3)20(31)21-14(4)19-16(35-21)11-26(33)17-9-18(30)27(34)10-15(29)7-8-24(5)22(32)23(25(19,26)6)36-28(17,24)37-27/h9,12-16,19-21,23,29,31,33-34H,7-8,10-11H2,1-6H3/t13-,14+,15+,16+,19+,20-,21-,23+,24-,25+,26+,27-,28-/m1/s1
InChIKeyWGQMKMDPTKIRQA-QCSRYMEUSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (30512956)
ChEBI Ontology
Outgoing Relation(s)
Aspersecosteroid B (CHEBI:208424) is a prostanoid (CHEBI:26347)
IUPAC Name 
(1R,3R,4S,5R,6S,7R,9S,11R,15R,17S,20R)-11,15,17-trihydroxy-7-[(1R,2R)-1-hydroxy-2,3-dimethylbutyl]-4,6,20-trimethyl-2,8,21-trioxahexacyclo[13.5.1.13,20.01,12.04,11.05,9]docos-12-ene-14,22-dione
Manual XrefsDatabases
71048575ChemSpider