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digoxigenin

Properties

Image

Occurences in reactions

MNX_ID

MNXM1365074

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

formula

C₂₃H₃₄O₅

charge

mass

390.52

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

[CH3:1][C@:21]12[CH2:7][CH2:5][C@H:15]([OH:24])[CH2:10][C@H:14]1[CH2:3][CH2:4][C@@H:17]1[C@@H:18]2[CH2:11][C@@H:19]([OH:25])[C@:22]2([CH3:2])[C@@H:16]([C:13]3=[CH:9][C:20](=[O:26])[O:28][CH2:12]3)[CH2:6][CH2:8][C@:23]12[OH:27]

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
hmdb:HMDB60731 chebi:38020 chebi:42096	secondary/obsolete/fantasy identifier