CHEBI:211820 - Pleosporallin A

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ChEBI Name Pleosporallin A
ChEBI ID CHEBI:211820
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H34O5
Net Charge 0
Average Mass 378.509
Monoisotopic Mass 378.24062
InChI InChI=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
InChIKey ADIALAZTBGIRSN-ZVEIARRPSA-N
SMILES O1[C@]2([C@H](O)C=C([C@H]([C@@H]12)O)CO)C[C@H]3C(=CC[C@@H]4[C@@]3(CCC[C@@]4(CO)C)C)C
ChEBI Ontology
Outgoing 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
Manual Xref Database
40256610 ChemSpider
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