RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0156328
RefMet name	Batrachotoxin
Systematic name	6-[(1R)-1-hydroxyethyl]phenazine-1-carboxylic acid
Synonyms	PubChem Synonyms
Exact mass	538.304287 (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	C31H42N2O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	144419 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C31H42N2O6/c1-18-16-32-19(2)25(18)26(35)38-20(3)22-8-9-30-23-7-6-21-14-29(36)11-10-27(21,4)31(23,39-29)24(34)15-28(22,30) 17-33(5)12-13-37-30/h7-8,16,20-21,24,32,34,36H,6,9-15,17H2,1-5H3/t20-,21+,24+,27-,28-,29?,30?,31-/m0/s1
InChIKey	ISNYUQWBWALXEY-OMIQOYQYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cc1c[nH]c(C)c1C(=O)O[C@@H](C)C1=CC[C@]23C4=CC[C@@H]5C[C@]6(CC[C@]5(C)[C@]4([C@@H](C[C@]12CN(C)CCO3)O)O6)O 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 Batrachotoxin 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 Batrachotoxin
External Links
Pubchem CID	6324647
ChEBI ID	34554
KEGG ID	C13750
HMDB ID	HMDB0248882
EPA CompTox	DTXCID101332768
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)