Ketcher 07101711452D 1   1.00000     0.00000     0

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M  END
> <ID>
CHEBI:5955

> <NAME>
Ipomoeamarone

> <STAR>
2

> <SYNONYM>
Ipomoeamarone; (+)-Ngaione

> <FORMULA>
C15H22O3; C15H22O3

> <MASS>
250.334

> <MONOISOTOPIC_MASS>
250.15689

> <CHARGE>
0

> <SMILES>
[C@@H]1(C=2C=COC2)O[C@@](CC(CC(C)C)=O)(C)CC1

> <INCHI>
InChI=1S/C15H22O3/c1-11(2)8-13(16)9-15(3)6-4-14(18-15)12-5-7-17-10-12/h5,7,10-11,14H,4,6,8-9H2,1-3H3/t14-,15+/m1/s1

> <INCHIKEY>
WOFDWNOSFDVCDF-CABCVRRESA-N

> <CAS_REGISTRY_NUMBER>
494-23-5

> <KEGG_COMPOUND_ACCESSION>
C09689

> <KNAPSACK_ACCESSION>
C00003152

$$$$