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

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prednisolone

	Properties	Image
MNX_ID	MNXM164729
reference	chebi:8378
formula	C₂₁H₂₈O₅
global charge	0
mol weight	360.45
InChIKey	OIGNJSKKLXVSLS-VWUMJDOOSA-N
InChI	InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
SMILES	C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO

MNX internals

InChI (mnx)	InChI=1/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
SMILES (mnx)	[CH3:1][C@:19]12[CH:7]=[CH:5][C:13](=[O:23])[CH:9]=[C:12]1[CH2:3][CH2:4][C@H:14]1[C@@H:15]3[CH2:6][CH2:8][C@@:21]([C:17]([CH2:11][OH:22])=[O:25])([OH:26])[C@@:20]3([CH3:2])[CH2:10][C@H:16]([OH:24])[C@@H:18]12

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:8378 chebi:8378 OIGNJSKKLXVSLS-VWUMJDOOSA-N	prednisolone (11beta)-11,17,21-trihydroxypregna-1,4-diene-3,20-dione 1,4-pregnadiene-11beta,17alpha,21-triol-3,20-dione 1,4-pregnadiene-3,20-dione-11beta,17alpha,21-triol 11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione 3,20-dioxo-11beta,17alpha,21-trihydroxy-1,4-pregnadiene Delta(1)-dehydrocortisol Delta(1)-dehydrohydrocortisone Delta(1)-hydrocortisone hydroretrocortine metacortandralone prednisolona prednisolonum
seed.compound:cpd04567 seedM:cpd04567 OIGNJSKKLXVSLS-VWUMJDOOSA-N	Prednisolone
kegg.drug:D00472 keggD:D00472 OIGNJSKKLXVSLS-VWUMJDOOSA-N	Prednisolone (JP18/USP/INN) Delta-cortef (TN)
hmdb:HMDB0014998 OIGNJSKKLXVSLS-VWUMJDOOSA-N	Prednisolone (11b)-11,17,21-Trihydroxypregna-1,4-diene-3,20-dione (11beta)-11,17,21-Trihydroxypregna-1,4-diene-3,20-dione (11beta)-11,17,21-trihydroxypregna-1,4-diene-3,20-dione (1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one 1,4-Pregnadiene-11b,17a,21-triol-3,20-dione 1,4-Pregnadiene-11beta,17alpha,21-triol-3,20-dione 1,4-Pregnadiene-3,20-dione-11b,17a,21-triol 1,4-Pregnadiene-3,20-dione-11beta,17alpha,21-triol 3,20-Dioxo-11b,17a,21-trihydroxy-1,4-pregnadiene 3,20-Dioxo-11beta,17alpha,21-trihydroxy-1,4-pregnadiene Delta(1)-Dehydrocortisol Delta(1)-Dehydrohydrocortisone Delta(1)-Hydrocortisone Delta-Cortef Deltahydrocortisone Di adreson F Di-adreson-F DiAdresonF Hydroretrocortine Metacortandralone Methylprednisolone acetate PRDL Predate Predisolone sodium phosphate Prednisolona Prednisolone acetate Prednisolone sodium phosphate Prednisolone tebutate Prednisolonum Predonine delta(1)-dehydrocortisol delta(1)-dehydrohydrocortisone delta(1)-hydrocortisone delta-cortef prednisolone
kegg.compound:C07369 keggC:C07369 OIGNJSKKLXVSLS-VWUMJDOOSA-N	Prednisolone 11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione
sabiork.compound:26666 sabiorkM:26666 OIGNJSKKLXVSLS-VWUMJDOOSA-N	delta1-Cortisol
lipidmaps:LMST02030179 lipidmapsM:LMST02030179 OIGNJSKKLXVSLS-VWUMJDOOSA-N	prednisolone (11beta)-11,17,21-trihydroxypregna-1,4-diene-3,20-dione 1,4-pregnadiene-11beta,17alpha,21-triol-3,20-dione 1,4-pregnadiene-3,20-dione-11beta,17alpha,21-triol 11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione 3,20-dioxo-11beta,17alpha,21-trihydroxy-1,4-pregnadiene Delta(1)-dehydrocortisol Delta(1)-dehydrohydrocortisone Delta(1)-hydrocortisone O5 Prednisolone ST 21:4 hydroretrocortine metacortandralone
hmdb:HMDB14998 keggC:M_C07369 keggD:M_D00472 seedM:M_cpd04567	secondary/obsolete/fantasy identifier