Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55992
Common Name:	Tribufos
Systematic Name:	S,S,S-tributyl phosphorotrithioate
Synonyms:	Butifos; DEF; DEF defoliant; S,S,S-tributyl trithiophosphate; butyl phosphorotrithioate; phosphorotrithioic acid, S,S,S-tributyl ester; tribufos; tributylphosphorotrithioate [PubChem Synonyms]
Exact Mass:	314.0962 (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:	C12H27OPS3
InChIKey:	ZOKXUAHZSKEQSS-UHFFFAOYSA-N
ClassyFire superclass:	Organophosphorus compounds
ClassyFire class:	Organothiophosphorus compounds
ClassyFire subclass:	Organothiophosphorus compounds
ClassyFire direct parent:	Aliphatic acyclic compounds
SMILES:	CCCCSP(=O)(SCCCC)SCCCC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5125
CHEBI ID:	38737
HMDB ID:	HMDB0259163
EPA CompTox DB:	DTXCID304174
Plant Metabolite Hub(Pmhub):	MS000239727

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.