Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70887
Common Name:	Dialdehyde
Systematic Name:	methyl (2Z,3S,4R)-4-formyl-2-(hydroxymethylene)-3-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]hex-5-enoate
RefMet Name:	Dialdehyde
Synonyms:	C11678; 84785-EP2277848A1; 84785-EP2295407A1; 84785-EP2295437A1; 84785-EP2295439A1 [PubChem Synonyms]
Exact Mass:	368.1736 (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:	C21H24N2O4
InChIKey:	ZNZYKNKBJPZETN-WELNAUFTSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Harmala alkaloids [C0001140]
ClassyFire subclass:	Harmala alkaloids [C0001140]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	C=C[C@@H](C=O)[C@H](C[C@H]1c2c(CCN1)c1ccccc1[nH]2)/C(=C/O)/C(=O)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11953960
HMDB ID:	HMDB0251125
KEGG ID:	C11678
EPA CompTox DB:	DTXCID401322166
Plant Metabolite Hub(Pmhub):	MS000022495

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