Ketcher 10091911252D 1   1.00000     0.00000     0

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M  END
> <ID>
CHEBI:145054

> <NAME>
betaenone B

> <STAR>
2

> <SYNONYM>
betaenone B

> <FORMULA>
C21H36O5

> <MASS>
368.514

> <MONOISOTOPIC_MASS>
368.25627

> <CHARGE>
0

> <SMILES>
[C@]1([C@H]([C@](C([C@@]2([C@@]1([C@@H](C[C@](C2)(O)C)C)[H])[H])=O)(C)O)[C@@H](CC)C)(C(=O)CCO)C

> <INCHI>
InChI=1S/C21H36O5/c1-7-12(2)17-20(5,15(23)8-9-22)16-13(3)10-19(4,25)11-14(16)18(24)21(17,6)26/h12-14,16-17,22,25-26H,7-11H2,1-6H3/t12-,13-,14+,16+,17-,19-,20-,21+/m1/s1

> <INCHIKEY>
PUZNAAVWFXQUDM-HBKHSIGZSA-N

> <CAS_REGISTRY_NUMBER>
85269-23-4

> <WIKIPEDIA_ACCESSION>
Betaenone_B

> <PUBMED_CITATION>
25530455

$$$$