RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0200716
RefMet name	Dihydroergotamine
Systematic name	(2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide
Synonyms	PubChem Synonyms
Exact mass	583.279469 (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	C33H37N5O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	42705 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	LUZRJRNZXALNLM-JGRZULCMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@]1(C(=O)N2[C@@H](Cc3ccccc3)C(=O)N3CCC[C@H]3[C@]2(O)O1)NC(=O)[C@@H]1C[C@@H]2c3cccc4c3c(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 Dihydroergotamine 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 Dihydroergotamine
External Links
Pubchem CID	10531
ChEBI ID	4562
KEGG ID	C07798
HMDB ID	HMDB0014465
Chemspider ID	10091
EPA CompTox	DTXCID10209961
Spectral data for Dihydroergotamine standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)