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CHEBI:217881 - Pestalustaine B

ChEBI IDCHEBI:217881
ChEBI NamePestalustaine B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H22O6
Net Charge0
Average Mass370.401
Monoisotopic Mass370.14164
SMILESCC=C[C@H](O)[C@H](O)[C@@]12C=C[C@H](C)[C@H]1c1c(c3c(C)cc(O)cc3oc1=O)O2
InChIInChI=1S/C21H22O6/c1-4-5-13(23)19(24)21-7-6-10(2)17(21)16-18(27-21)15-11(3)8-12(22)9-14(15)26-20(16)25/h4-10,13,17,19,22-24H,1-3H3/t10-,13-,17-,19-,21+/m0/s1
InChIKeyUOSOGOPJUWRLRY-LXIGTFCUSA-N
Species of MetaboliteComponentSourceComments
Pestalotiopsis adusta (ncbitaxon:173179) - DOI (10.1016/j.tetlet.2018.03.078)
ChEBI Ontology
Outgoing Relation(s)
Pestalustaine B (CHEBI:217881) is a furanocoumarin (CHEBI:24128)
IUPAC Name 
(11S,12S,15R)-15-[(1S,2S)-1,2-dihydroxypent-3-enyl]-5-hydroxy-3,12-dimethyl-8,16-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),3,5,13-pentaen-9-one