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CHEBI:225541 - Asperginol B

ChEBI IDCHEBI:225541
ChEBI NameAsperginol B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H40O5
Net Charge0
Average Mass444.612
Monoisotopic Mass444.28757
SMILESC=C1CC[C@@H]2[C@](C)(CC[C@H]3OC(C)(C)[C@@H](O)CC[C@]23C)[C@@H]1Cc1c(O)c(C)c(C)oc1=O
InChIInChI=1S/C27H40O5/c1-15-8-9-20-26(6,19(15)14-18-23(29)16(2)17(3)31-24(18)30)13-11-22-27(20,7)12-10-21(28)25(4,5)32-22/h19-22,28-29H,1,8-14H2,2-7H3/t19-,20-,21+,22-,26-,27-/m1/s1
InChIKeyGAMNNEUCMDWYPQ-DYOJWKSUSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (33305943)
ChEBI Ontology
Outgoing Relation(s)
Asperginol B (CHEBI:225541) is a oxacycle (CHEBI:38104)
IUPAC Name 
3-[[(3S,5aR,7aR,8R,11aR,11bR)-3-hydroxy-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-8-yl]methyl]-4-hydroxy-5,6-dimethylpyran-2-one