Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69621
Common Name:	Brassicanal A
Systematic Name:	2-methylsulfanyl-1H-indole-3-carbaldehyde
RefMet Name:	Brassicanal A
Synonyms:	AC1L9DYB; C11048; CTK8G6028; 2-methylsulfanyl-1H-indole-3-carbaldehyde [PubChem Synonyms]
Exact Mass:	191.0405 (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:	C10H9NOS
InChIKey:	QSSMEVWVRIEBSR-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Indoles [C0002497]
ClassyFire direct parent:	Indoles [C0002497]
SMILES:	CSc1c(C=O)c2ccccc2[nH]1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443054
CHEBI ID:	3167
HMDB ID:	HMDB0038591
KEGG ID:	C11048
Plant Metabolite Hub(Pmhub):	MS000022081

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