Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55063
Common Name:	Tributyl phosphate
Systematic Name:	tributyl phosphate
RefMet Name:	Tributyl phosphate
Synonyms:	Butyl phosphate; Phosphoric acid tri-n-butyl ester; Phosphoric acid, tributyl ester; TBP; Tri-n-butyl phosphate; Tributyl phosphate; Tributyle (phosphate de); Tributylphosphat; Tributylphosphate [PubChem Synonyms]
Exact Mass:	266.1647 (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:	C12H27O4P
InChIKey:	STCOOQWBFONSKY-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Organic phosphoric acids and derivatives
ClassyFire subclass:	Phosphate esters
ClassyFire direct parent:	Trialkyl phosphates
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CCCCOP(=O)(OCCCC)OCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	31357
CHEBI ID:	35019
HMDB ID:	HMDB0259164
KEGG ID:	C14439
BMRB ID:	bmse000777
NP-MRD ID(NMR):	NP0002915
EPA CompTox DB:	DTXCID701986
Plant Metabolite Hub(Pmhub):	MS000004063

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.