RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0128176
RefMet name	Brassinolide
Systematic name	2alpha,3alpha,22R,23R-tetrahydroxy-6,7-seco-5-campestano-6,7-lactone
Synonyms	PubChem Synonyms
Sum Composition	ST 28:1;O6	View other entries in RefMet with this sum composition
Exact mass	480.345090 (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	C28H48O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	35248 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25 ,29-32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1
InChIKey	IXVMHGVQKLDRKH-KNBKMWSGSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)[C@H](C)[C@H]([C@@H]([C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@@H]([C@@H](C[C@]4(C)[C@H]3CC[C@]12C)O)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Sterols
Sub Class	Brassinolides
Distribution of Brassinolide in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Brassinolide
External Links
Pubchem CID	115196
LIPID MAPS	LMST01140001
ChEBI ID	28277
KEGG ID	C11049
HMDB ID	HMDB0034081
EPA CompTox	DTXCID90209606
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)