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CHEBI:217753 - Nectrianolin A

ChEBI IDCHEBI:217753
ChEBI NameNectrianolin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H32O5
Net Charge0
Average Mass376.493
Monoisotopic Mass376.22497
SMILESCC1=CCC[C@@H](C)[C@]1(C)CC/C(C)=C/[C@H](O)[C@]12O[C@H]1[C@H](O)C(CO)=CC2=O
InChIInChI=1S/C22H32O5/c1-13(8-9-21(4)14(2)6-5-7-15(21)3)10-17(24)22-18(25)11-16(12-23)19(26)20(22)27-22/h6,10-11,15,17,19-20,23-24,26H,5,7-9,12H2,1-4H3/b13-10+/t15-,17+,19-,20+,21-,22-/m1/s1
InChIKeySKKQGMOXFDDHJW-FIGLWHKKSA-N
Species of MetaboliteComponentSourceComments
Nectria (ncbitaxon:5133) - DOI (10.1016/j.tetlet.2017.09.032)
ChEBI Ontology
Outgoing Relation(s)
Nectrianolin A (CHEBI:217753) is a aliphatic alcohol (CHEBI:2571)
IUPAC Name 
(1S,5R,6S)-5-hydroxy-4-(hydroxymethyl)-1-[(E,1S)-1-hydroxy-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
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78439397ChemSpider