Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68299
Common Name:	Adiantifoline
Systematic Name:	(6aS)-9-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4,5-dimethoxy-phenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
RefMet Name:	Adiantifoline
Synonyms:	AC1L50VT; AC1Q56ML [PubChem Synonyms]
Exact Mass:	726.3516 (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:	C42H50N2O9
InChIKey:	UEKRHVIBSZVFQN-KYJUHHDHSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Aporphines [C0000381]
ClassyFire subclass:	Aporphines [C0000381]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CN1CCc2cc(c(cc2[C@@H]1Cc1cc(c(cc1Oc1cc2C[C@H]3c4c(CCN3C)c(c(c(c4c2cc1OC)OC)OC)OC)OC)OC)OC)OC
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	167937
KEGG ID:	C09323
EPA CompTox DB:	DTXCID80218323
Plant Metabolite Hub(Pmhub):	MS000020618

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