RefMet Compound Details

MW structure	35389 (View MW Metabolite Database details)
RefMet name	Aldosterone
Systematic name	11beta,21-dihydroxy-3,20-dioxo-pregn-4-ene-18-al
SMILES	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@]3(C[C@@H]([C@H]21)O)C=O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	ST 21:4;O5	View other entries in RefMet with this sum composition
Exact mass	360.193675 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C21H28O5	View other entries in RefMet with this formula
InChI	InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10 H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
InChIKey	PQSUYGKTWSAVDQ-ZVIOFETBSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Steroids
Sub Class	C21 Steroids
Pubchem CID	5839
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Aldosterone

Rxn ID	KEGG Reaction	Enzyme
R03263	18-Hydroxycorticosterone + Reduced adrenal ferredoxin + Oxygen <=> Aldosterone + Oxidized adrenal ferredoxin + 2 H2O	18-Hydroxycorticosterone + Reduced adrenal ferredoxin + Oxygen <=> Aldosterone + Oxidized adrenal ferredoxin + 2 H2O
R03713	11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al + NADP+ <=> Aldosterone + NADPH + H+	11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al:NADP+ delta4-oxidoreductase

Table of KEGG human pathways containing Aldosterone

Pathway ID	Human Pathway	# of reactions
hsa00140	Steroid hormone biosynthesis	2