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CHEBI:211820 - Pleosporallin A

ChEBI IDCHEBI:211820
ChEBI NamePleosporallin A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC22H34O5
Net Charge0
Average Mass378.509
Monoisotopic Mass378.24062
SMILESCC1=CC[C@H]2[C@@](C)(CO)CCC[C@]2(C)[C@H]1C[C@@]12O[C@@H]1[C@H](O)C(CO)=C[C@H]2O
InChIInChI=1S/C22H34O5/c1-13-5-6-16-20(2,12-24)7-4-8-21(16,3)15(13)10-22-17(25)9-14(11-23)18(26)19(22)27-22/h5,9,15-19,23-26H,4,6-8,10-12H2,1-3H3/t15-,16-,17+,18+,19+,20+,21+,22-/m0/s1
InChIKeyADIALAZTBGIRSN-ZVEIARRPSA-N
ChEBI Ontology
Outgoing Relation(s)
Pleosporallin A (CHEBI:211820) is a secondary alcohol (CHEBI:35681)
IUPAC Name 
(1S,2R,5R,6R)-1-[[(1S,4aR,5S,8aR)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
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40256610ChemSpider