RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0002869
RefMet name	ORG 20599
Systematic name	2-chloro-1-[(2S,3S,5S,10S,13S)-3-hydroxy-10,13-dimethyl-2-morpholino-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Synonyms	PubChem Synonyms
Exact mass	437.269672 (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	C25H40ClNO3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70006 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C25H40ClNO3/c1-24-8-7-19-17(18(24)5-6-20(24)23(29)15-26)4-3-16-13-22(28)21(14-25(16,19)2)27-9-11-30-12-10-27/h16-22,28H,3 -15H2,1-2H3/t16-,17?,18?,19?,20?,21-,22-,24-,25-/m0/s1
InChIKey	NZFNABGZEQPYBX-NZVKSUHHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@]12CCC3C(CC[C@H]4C[C@@H]([C@H](C[C@]34C)N3CCOCC3)O)C1CCC2C(=O)CCl Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Steroids
Sub Class	C21 Steroids
Distribution of ORG 20599 in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting ORG 20599
External Links
Pubchem CID	656747
ChEBI ID	34899
KEGG ID	C13804
HMDB ID	HMDB0247839
EPA CompTox	DTXCID00893010
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)