RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0037261
RefMet name	Codonocarpine
Systematic name	2-allyl-4-[(E)-2-(1,3-benzodioxol-5-yl)-1-methyl-vinyl]-4,5-dimethoxy-cyclohexa-2,5-dien-1-one
Synonyms	PubChem Synonyms
Exact mass	465.226372 (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	C26H31N3O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70449 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C26H31N3O5/c1-33-24-18-20-6-10-22(24)34-23-17-19(5-9-21(23)30)7-11-26(32)29-16-4-14-27-13-2-3-15-28-25(31)12-8-20/h5-12,1 7-18,27,30H,2-4,13-16H2,1H3,(H,28,31)(H,29,32)/b11-7+,12-8+
InChIKey	FLRXCRYRYZPGPB-MKICQXMISA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COc1cc2ccc1Oc1cc(ccc1O)/C=C/C(=O)NCCCNCCCCNC(=O)/C=C/2 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Macrolides
Sub Class	Macrolactams
Distribution of Codonocarpine 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 Codonocarpine
External Links
Pubchem CID	5281820
ChEBI ID	3804
KEGG ID	C10582
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)