Marvin  04190713392D          

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M  END
> <ID>
CHEBI:28431

> <NAME>
digitogenin

> <STAR>
3

> <SECONDARY_ID>
CHEBI:4547; CHEBI:23726

> <SYNONYM>
digitonin aglycon; Digitogenin

> <IUPAC_NAME>
(25R)-5alpha-spirostan-2alpha,3beta,15beta-triol

> <FORMULA>
C27H44O5

> <MASS>
448.63526

> <MONOISOTOPIC_MASS>
448.31887

> <CHARGE>
0

> <SMILES>
[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])[C@H](O)[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)C[C@@H](O)[C@H](O)C2

> <INCHI>
InChI=1S/C27H44O5/c1-14-7-10-27(31-13-14)15(2)21-24(32-27)23(30)22-17-6-5-16-11-19(28)20(29)12-26(16,4)18(17)8-9-25(21,22)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16+,17-,18+,19-,20-,21+,22-,23+,24-,25-,26+,27-/m1/s1

> <INCHIKEY>
COVOPPXLDJVUSC-JPYPKGSXSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
94573

> <CAS_REGISTRY_NUMBER>
511-34-2

> <CHEMIDPLUS>
511-34-2

> <KEGG_COMPOUND_ACCESSION>
C08896

> <KNAPSACK_ACCESSION>
C00003573

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMST01080004

> <PUBMED_CITATION>
17135046; 5545780; 6097588

$$$$