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

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pregna-4,9(11)-diene-3,20-dione

MNXM4087 is deprecated and here replaced by MNXM735597
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM735597
reference	chebi:16744
formula	C₂₁H₂₈O₂
global charge	0
mol weight	312.453
InChIKey	LCXMRSLFWMMCAS-WRJHFWDFSA-N
InChI	InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h9,12,16-18H,4-8,10-11H2,1-3H3/t16-,17+,18-,20-,21+/m0/s1
SMILES	CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]12C

MNX internals

InChI (mnx)	InChI=1/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h9,12,16-18H,4-8,10-11H2,1-3H3/t16-,17+,18-,20-,21+/m0/s1
SMILES (mnx)	[CH3:1][C:13]([C@H:17]1[CH2:6][CH2:7][C@H:18]2[C@@H:16]3[CH2:5][CH2:4][C:14]4=[CH:12][C:15](=[O:23])[CH2:8][CH2:10][C@:20]4([CH3:2])[C:19]3=[CH:9][CH2:11][C@:21]12[CH3:3])=[O:22]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	1
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:16744 chebi:16744 LCXMRSLFWMMCAS-WRJHFWDFSA-N	pregna-4,9(11)-diene-3,20-dione Pregna-4,9(11)-diene-3,20-dione
lipidmaps:LMST01031018 lipidmapsM:LMST01031018 LCXMRSLFWMMCAS-WRJHFWDFSA-N	pregna-4,9(11)-diene-3,20-dione O2 Pregna-4,9(11)-diene-3,20-dione ST 21:4 pregna-4,9(11)-diene-3,20-dione
chebi:14878 chebi:26229 chebi:8383	secondary/obsolete/fantasy identifier