RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0108619
RefMet name	Strictosidine aglycone
Systematic name	methyl (2R,3R,4S)-3-ethenyl-2-hydroxy-4-{[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl}-3,4-dihydro-2H-pyran-5-carboxylate
Synonyms	PubChem Synonyms
Exact mass	368.173608 (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	C21H24N2O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	50769 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C21H24N2O4/c1-3-12-15(16(20(24)26-2)11-27-21(12)25)10-18-19-14(8-9-22-18)13-6-4-5-7-17(13)23-19/h3-7,11-12,15,18,21-23,25 H,1,8-10H2,2H3/t12-,15+,18+,21-/m1/s1
InChIKey	HXLWDALZXJIPSY-LPIRWUFSSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=C[C@@H]1[C@H](C[C@H]2c3c(CCN2)c2ccccc2[nH]3)C(=CO[C@H]1O)C(=O)OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Alkaloids
Main Class	Tryptophan alkaloids
Sub Class	Carboline alkaloids
Distribution of Strictosidine aglycone 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 Strictosidine aglycone
External Links
Pubchem CID	439972
ChEBI ID	17096
KEGG ID	C03309
EPA CompTox	DTXCID10964048
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)