Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	57356
Common Name:	3,3'-diindolylmethane
Systematic Name:	3,3'-methylenebis(1H-indole)
Synonyms:	3,3'-methylenebis-1H-indole; DIM; bis-1H-indol-3-ylmethane [PubChem Synonyms]
Exact Mass:	246.1157 (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:	C17H14N2
InChIKey:	VFTRKSBEFQDZKX-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Indoles [C0002497]
ClassyFire direct parent:	3-alkylindoles [C0004196]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1ccc2c(c1)c(Cc1c[nH]c3ccccc13)c[nH]2
Studies:	-

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External database links:

PubChem CID:	3071
CHEBI ID:	50182
HMDB ID:	HMDB0246001
MetaCyc ID:	CPDQT-424
Natural Products Atlas ID:	NP005249
NP-MRD ID(NMR):	NP0004999
Plant Metabolite Hub(Pmhub):	MS000060195

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