RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0200898
RefMet name	Nonactin
Systematic name	(1R,4aS,8aS)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
Synonyms	PubChem Synonyms
Exact mass	736.439777 (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	C40H64O12	View other entries in RefMet with this formula
Molecular descriptors
Molfile	67887 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	RMIXHJPMNBXMBU-NDVBGXAZSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@H]1C[C@@H]2CC[C@H]([C@@H](C)C(=O)O[C@H](C)C[C@H]3CC[C@@H]([C@H](C)C(=O)O[C@@H](C)CC4CCC([C@@H](C)C(=O)O[C@H](C)C[C@H]5CC[C@@H]([C@H](C)C(=O)O1)O5)O4)O3)O2 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Macrolides
Sub Class	Macrolides
Distribution of Nonactin 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 Nonactin
External Links
Pubchem CID	118701047
ChEBI ID	7614
EPA CompTox	DTXCID70222419
Spectral data for Nonactin standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)