Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	148912
Common Name:	SR12813
Systematic Name:	diethyl [2-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-(diethoxyphosphoryl)ethenyl]phosphonate
Synonyms:	[PubChem Synonyms]
Exact Mass:	504.2406 (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:	C24H42O7P2
InChIKey:	YQLJDECYQDRSBI-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Organic phosphonic acids and derivatives
ClassyFire subclass:	Bisphosphonates
SMILES:	CCOP(=O)(C(=Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)P(=O)(OCC)OCC)OCC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	446313
CHEBI ID:	77317
Drugbank ID:	DB04466
CHEMBL ID:	CHEMBL458767
Plant Metabolite Hub(Pmhub):	MS000024694

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.