Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67551
Common Name:	DIBENZYL SUCCINATE
Systematic Name:	dibenzyl butanedioate
RefMet Name:	Dibenzyl succinate
Synonyms:	dibenzyl butanedioate; Butanedioic acid, bis(phenylmethyl) ester; ST024155; diphenylmethyl butane-1,4-dioate [PubChem Synonyms]
Exact Mass:	298.1205 (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:	C18H18O4
InChIKey:	ODBOBZHTGBGYCK-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Benzyloxycarbonyls
ClassyFire direct parent:	Benzyloxycarbonyls
SMILES:	c1ccc(cc1)COC(=O)CCC(=O)OCc1ccccc1
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	7653
CHEBI ID:	3058
KEGG ID:	C07332
Plant Metabolite Hub(Pmhub):	MS000019520

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.