Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	154150
Common Name:	Dibutylsuccinate
Systematic Name:	1,4-dibutyl butanedioate
Synonyms:	Dibutyl succinate [PubChem Synonyms]
Exact Mass:	230.1518 (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:	C12H22O4
InChIKey:	YUXIBTJKHLUKBD-UHFFFAOYSA-N
ClassyFire superclass:	Lipids and lipid-like molecules
ClassyFire class:	Fatty Acyls
ClassyFire subclass:	Fatty acid esters
Massbank MS spectra:	View MS spectra
SMILES:	CCCCOC(=O)CCC(=O)OCCCC
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	8830
CHEBI ID:	82263
HMDB ID:	HMDB0251173
Drugbank ID:	DB13332
CHEMBL ID:	CHEMBL1788388
EPA CompTox DB:	DTXCID801998
Plant Metabolite Hub(Pmhub):	MS000001157

Calculated physicochemical properties:

No data available

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.