Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67691
Common Name:	OCTAMETHYLTRISILOXANE
Systematic Name:	dimethyl-bis(trimethylsilyloxy)silane
RefMet Name:	Octamethyltrisiloxane
Synonyms:	Dimethicones; DIMETHICONE; Dimeticone; Poly(dimethylsiloxane); Trisiloxane, octamethyl- [PubChem Synonyms]
Exact Mass:	236.1084 (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:	C8H24O2Si3
InChIKey:	CXQXSVUQTKDNFP-UHFFFAOYSA-N
ClassyFire superclass:	Organometallic compounds
ClassyFire class:	Organometalloid compounds
ClassyFire subclass:	Organosilicon compounds
ClassyFire direct parent:	Siloxanes
SMILES:	C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	24705
CHEBI ID:	9147
KEGG ID:	C07261
EPA CompTox DB:	DTXCID7020710
Plant Metabolite Hub(Pmhub):	MS000019490

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.