Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54967
Common Name:	3-methylcholanthrene
Systematic Name:	3-methyl-1,2-dihydrocyclopenta[ij]tetraphene
Synonyms:	1,2-Dihydro-3-methylbenz(j)aceanthrylene; 20-MC; 20-Methylcholanthrene; 3-MC; 3-MCA; 3-Methylcholanthrene; 3-methyl-1,2-dihydrobenzo[j]aceanthrylene; MC; MCA; Methylcholanthrene [PubChem Synonyms]
Exact Mass:	268.1252 (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:	C21H16
InChIKey:	PPQNQXQZIWHJRB-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenanthrenes and derivatives [C0000025]
ClassyFire subclass:	Phenanthrenes and derivatives [C0000025]
ClassyFire direct parent:	Aromatic homopolycyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	Cc1ccc2cc3c4ccccc4ccc3c3CCc1c23
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1674
CHEBI ID:	34342
HMDB ID:	HMDB0245929
Plant Metabolite Hub(Pmhub):	MS000023735

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