input word = C00058457

Metabolite InformationStructural formula
Name Digitoxigenin
Formula C23H34O4
Mw 374.24570957
CAS RN 143-62-4
C_ID C00058457
InChIKey XZTUSOXSLKTKJQ-CESUGQOBSA-N
InChICode InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1
SMILES C[C@]12CC[C@H](O)C[C@@]1([H])CC[C@]3([H])[C@]2([H])CC[C@@]4([C@](C(CO5)=CC5=O)([H])CC[C@]34O)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeApocynaceaeNerium odorum Ref.
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OrganismNerium odorum
ReferenceF. Abe et al., Chem. Abs., (1992), 117, 128181.