RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0061034
RefMet name	Polyneuridine aldehyde
Systematic name	methyl 16-formylsarpagan-17-oate
Synonyms	PubChem Synonyms
Exact mass	350.163043 (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	C21H22N2O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	50666 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C21H22N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,11,15,17-18,22H,8-10 H2,1-2H3/b12-3-/t15-,17-,18-,21+/m0/s1
InChIKey	BRJNQOSDCDNITN-QZQCDTMFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C/C=C\1/CN2[C@H]3C[C@@H]1[C@](C=O)([C@@H]2Cc1c2ccccc2[nH]c31)C(=O)OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Macrolides
Sub Class	Macrolides
Distribution of Polyneuridine aldehyde 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 Polyneuridine aldehyde
External Links
Pubchem CID	15984703
ChEBI ID	16829
KEGG ID	C11632
HMDB ID	HMDB0304467
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)