RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0204115
RefMet name	Ergocristine
Systematic name	5'alpha-benzyl-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)ergotaman
Synonyms	PubChem Synonyms
Exact mass	609.295119 (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	C35H39N5O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	50000 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	HEFIYUQVAZFDEE-MKTPKCENSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)[C@@]1(C(=O)N2[C@@H](Cc3ccccc3)C(=O)N3CCC[C@H]3[C@]2(O)O1)NC(=O)[C@@H]1C=C2c3cccc4c3c(C[C@H]2N(C)C1)c[nH]4 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tryptophan alkaloids
Sub Class	Ergot alkaloids
Distribution of Ergocristine 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 Ergocristine
External Links
Pubchem CID	31116
ChEBI ID	4821
EPA CompTox	DTXCID30810896
Spectral data for Ergocristine standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)