MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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diosgenin

MNXM89243 is deprecated and here replaced by MNXM741120
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM741120
reference	chebi:4629
formula	C₂₇H₄₂O₃
global charge	0
mol weight	414.63
InChIKey	WQLVFSAGQJTQCK-VKROHFNGSA-N
InChI	InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
SMILES	C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C

MNX internals

InChI (mnx)	InChI=1/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
SMILES (mnx)	[CH3:1][C@@H:16]1[CH2:7][CH2:12][C@@:27]2([C@@H:17]([CH3:2])[C@H:24]3[C@H:23]([CH2:14][C@H:22]4[C@@H:20]5[CH2:6][CH:5]=[C:18]6[CH2:13][C@@H:19]([OH:28])[CH2:8][CH2:10][C@:25]6([CH3:3])[C@H:21]5[CH2:9][CH2:11][C@@:26]43[CH3:4])[O:30]2)[O:29][CH2:15]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	3
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:4629 chebi:4629 WQLVFSAGQJTQCK-VKROHFNGSA-N	diosgenin (20R,25R)-spirost-5-en-3beta-ol (25R)-spirost-5-en-3beta-ol (3beta,25R)-spirost-5-en-3-ol nitogenin
seed.compound:cpd33475 seedM:cpd33475 WQLVFSAGQJTQCK-WVAJDONHSA-N	(3beta,25R)-spirost-5-en-3-ol diosgenin
lipidmaps:LMST01080037 lipidmapsM:LMST01080037 WQLVFSAGQJTQCK-VKROHFNGSA-N	Diosgenin (25R)-spirost-5-en-3beta-diol O3 ST 27:3
seed.compound:cpd05795 seedM:cpd05795 kegg.compound:C08898 keggC:C08898 WQLVFSAGQJTQCK-VKROHFNGSA-N	Diosgenin (3beta,25R)-Spirost-5-en-3-ol
metacyc.compound:CPD-15437 metacycM:CPD-15437 WQLVFSAGQJTQCK-WVAJDONHSA-N	diosgenin (3beta,25R)-spirost-5-en-3-ol
chebi:67838 keggC:M_C08898 seedM:M_cpd05795 seedM:M_cpd33475	secondary/obsolete/fantasy identifier