Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69111
Common Name:	Montanin A
Systematic Name:	(4aS,8S,8aS)-8-[(3S)-3-hydroxy-3-methyl-pent-4-enyl]-4,4,8a-trimethyl-7-methylene-decalin-2-one
RefMet Name:	Montanin A
Synonyms:	C09136; AC1L9C6Q [PubChem Synonyms]
Exact Mass:	312.1362 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C19H20O4
InChIKey:	CZGWUKXZLUIKBU-IUYNRSMJSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzofurans [C0000301]
ClassyFire subclass:	Benzofurans [C0000301]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[C@@H]1Cc2c3c(CCC[C@@H]3[C@]31C[C@@H](c1ccoc1)OC3=O)co2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442061
KEGG ID:	C09136
NP-MRD ID(NMR):	NP0030569
EPA CompTox DB:	DTXCID20964231
Plant Metabolite Hub(Pmhub):	MS000020483

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y