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digitoxigenin

PropertiesImage
MNX_IDMNXM50693 Image of MNXM50693
referencechebi:42219
formulaC23H34O4
global charge0
mol weight374.521
InChIKeyXZTUSOXSLKTKJQ-CESUGQOBSA-N
InChIInChI=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
SMILESC[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
MNX internals
InChI (mnx)InChI=1/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 Image of MNXM50693
SMILES (mnx)[CH3:1][C@:21]12[CH2:8][CH2:5][C@H:16]([OH:24])[CH2:12][C@H:15]1[CH2:3][CH2:4][C@@H:19]1[C@@H:18]2[CH2:6][CH2:9][C@:22]2([CH3:2])[C@@H:17]([C:14]3=[CH:11][C:20](=[O:25])[O:27][CH2:13]3)[CH2:7][CH2:10][C@:23]12[OH:26]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)14
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:42219
chebi:42219
XZTUSOXSLKTKJQ-CESUGQOBSA-N 		digitoxigenin
3beta,14-dihydroxy-5beta-card-20(22)-enolide
Cerberigenin
Echujetin
Evonogenin
Thevetigenin

seed.compound:cpd22706
seedM:cpd22706
XZTUSOXSLKTKJQ-CESUGQOBSA-N 		Cerberigenin
digitoxigenin
echujetin
evonogenin
thevetigenin

vmhM:dgtenin
vmhM:dgtenin
vmhmetabolite:dgtenin
vmhmetabolite:dgtenin
XZTUSOXSLKTKJQ-CESUGQOBSA-N 		Digitoxigenin

lipidmaps:LMST01120001
lipidmapsM:LMST01120001
XZTUSOXSLKTKJQ-CESUGQOBSA-N 		Digitoxigenin
3-beta,14beta-dihydroxy-5-beta-card-20(22)-enolide
O4
ST 23:3

metacyc.compound:CPD-10537
metacycM:CPD-10537
XZTUSOXSLKTKJQ-CESUGQOBSA-N 		digitoxigenin
Cerberigenin
echujetin
evonogenin
thevetigenin

chebi:38073
chebi:42214
seedM:M_cpd22706
vmhM:M_dgtenin 		secondary/obsolete/fantasy identifier