RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135773
RefMet name	Hydrocortisone butyrate propanoate
Alternative name	Hydrocortisone butyrate propionate
Systematic name	11beta,17alpha,21-trihydroxypregn-4-ene-3,20-dione 17-butyrate, 21-propionate
Synonyms	PubChem Synonyms
Sum Composition	ST 28:5;O7	View other entries in RefMet with this sum composition
Exact mass	488.277405 (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	C28H40O7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	35414 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C28H40O7/c1-5-7-24(33)35-28(22(31)16-34-23(32)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14 ,19-21,25,30H,5-13,15-16H2,1-4H3/t19-,20-,21-,25+,26-,27-,28-/m0/s1
InChIKey	FOGXJPFPZOHSQS-AYVLZSQQSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](C[C@]12C)O)C(=O)COC(=O)CC 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 Hydrocortisone butyrate propanoate 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 Hydrocortisone butyrate propanoate
External Links
Pubchem CID	636398
LIPID MAPS	LMST02030128
ChEBI ID	31675
KEGG ID	C13358
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)