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digoxigenin

Properties

Image

Occurences in reactions

MNX_ID

MNXM1105849

	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

formula

C₂₃H₃₄O₅

charge

mass

390.24062

reference

chebi:42098

InChIKey

SHIBSTMRCDJXLN-KCZCNTNESA-N

InChI

InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1

SMILES

C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:42098 chebi:42098	digoxigenin 3beta,12beta,14-trihydroxy-5beta-card-20(22)-enolide
lipidmaps:LMST01120008 lipidmapsM:LMST01120008	Digoxigenin 3beta,12beta,14-trihydroxy-5beta-card-20(22)-enolide O5 ST 23:3
hmdb:HMDB0060731	Digoxigenin 4-[(1S,2S,5S,7R,11S,14R,15S,16R)-5,11,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2,5-dihydrofuran-2-one 4-[(1S,2S,5S,7R,11S,14R,15S,16R)-5,11,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5H-furan-2-one
metacyc.compound:CPD-22579 metacycM:CPD-22579	digoxigenin
hmdb:HMDB60731 chebi:38020 chebi:42096	secondary/obsolete/fantasy identifier