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

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tibolone

	Properties	Image
MNX_ID	MNXM732655
reference	chebi:32223
formula	C₂₁H₂₈O₂
global charge	0
mol weight	312.453
InChIKey	WZDGZWOAQTVYBX-XOINTXKNSA-N
InChI	InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20+,21+/m1/s1
SMILES	C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)CC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C

MNX internals

InChI (mnx)	InChI=1/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20+,21+/m1/s1
SMILES (mnx)	[CH:1]#[C:4][C@:21]1([OH:23])[CH2:10][CH2:8][C@H:18]2[C@@H:19]3[C@H:13]([CH3:2])[CH2:11][C:14]4=[C:16]([CH2:6][CH2:5][C:15](=[O:22])[CH2:12]4)[C@H:17]3[CH2:7][CH2:9][C@@:20]21[CH3:3]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:32223 chebi:32223 WZDGZWOAQTVYBX-XOINTXKNSA-N	tibolone (17R)-17-hydroxy-7alpha-methyl-19-norpregn-5(10)-en-20-yn-3-one (7alpha,17alpha)-17-hydroxy-7-methyl-19-norpregn-5(10)-en-20-yn-3-one (7alpha,17beta)-17-ethynyl-17-hydroxy-7-methylestr-5(10)en-3-one 17-hydroxy-7alpha-methyl-19-nor-17alpha-pregn-5(10)-en-20-yn-3-one 17alpha-ethynyl-17beta-hydroxy-7alpha-methylestr-5(10)-en-3-one tibolona tibolonum
sabiork.compound:15126 sabiorkM:15126 WZDGZWOAQTVYBX-XOINTXKNSA-N	Tibolone
kegg.drug:D01639 keggD:D01639 WZDGZWOAQTVYBX-XOINTXKNSA-N	Tibolone (JAN/USAN/INN)
keggD:M_D01639	secondary/obsolete/fantasy identifier