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

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cortisol 21-acetate

	Properties	Image
MNX_ID	MNXM4531
reference	chebi:17609
formula	C₂₃H₃₂O₆
global charge	0
mol weight	404.503
InChIKey	ALEXXDVDDISNDU-JZYPGELDSA-N
InChI	InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
SMILES	CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C

MNX internals

InChI (mnx)	InChI=1/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
SMILES (mnx)	[CH3:1][C:13](=[O:24])[O:29][CH2:12][C:19]([C@@:23]1([OH:28])[CH2:9][CH2:7][C@H:17]2[C@@H:16]3[CH2:5][CH2:4][C:14]4=[CH:10][C:15](=[O:25])[CH2:6][CH2:8][C@:21]4([CH3:2])[C@H:20]3[C@@H:18]([OH:26])[CH2:11][C@@:22]21[CH3:3])=[O:27]

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:17609 chebi:17609 ALEXXDVDDISNDU-JZYPGELDSA-N	cortisol 21-acetate 11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl acetate 21-O-acetylcortisol Cortell Cortisol 21-acetate Hydrocortisone acetate cortisol acetate hydrocortisone 21-acetate
seed.compound:cpd01824 seedM:cpd01824 ALEXXDVDDISNDU-JZYPGELDSA-N	Cortell Cortisol 21-acetate Hydrocortisone acetate cortisol 21-acetate
lipidmaps:LMST02030093 lipidmapsM:LMST02030093 ALEXXDVDDISNDU-JZYPGELDSA-N	Cortisol 21-acetate 11beta,17,21-trihydroxypregn-4-ene-3,20-dione, 21-acetate O6 ST 23:4
kegg.compound:C02821 keggC:C02821 ALEXXDVDDISNDU-JZYPGELDSA-N	Cortisol 21-acetate Cortell Hydrocortisone acetate
vmhM:hcsnact vmhmetabolite:hcsnact ALEXXDVDDISNDU-JZYPGELDSA-N	Hydrocortisone acetate
kegg.drug:D00165 keggD:D00165 ALEXXDVDDISNDU-JZYPGELDSA-N	Hydrocortisone acetate (JP18/USP) Cortifoam (TN) U-cort (TN)
metacyc.compound:CPD-417 metacycM:CPD-417 ALEXXDVDDISNDU-JZYPGELDSA-N	cortisol 21-acetate 11beta-cortisol acetate Hydrocortisone acetate cortisol acetate hydrocortisone 21-acetate hydrocortisone acetate
chebi:14024 chebi:23394 chebi:3894 chebi:58204 keggC:M_C02821 keggD:M_D00165 seedM:M_cpd01824 vmhM:M_hcsnact	secondary/obsolete/fantasy identifier