Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	87201
Common Name:	Tert-butoxycarbonyl anhydride
Systematic Name:	tert-butoxycarbonyl tert-butyl carbonate
RefMet Name:	Tert-butoxycarbonyl anhydride
Synonyms:	BOC anhydride [PubChem Synonyms]
Exact Mass:	218.1154 (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:	C10H18O5
InChIKey:	DYHSDKLCOJIUFX-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Organic carbonic acids and derivatives
ClassyFire subclass:	Organic carbonic acids and derivatives
ClassyFire direct parent:	Organic carbonic acids and derivatives
Massbank MS spectra:	View MS spectra
SMILES:	CC(C)(C)OC(=O)OC(=O)OC(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:	90495
CHEBI ID:	48500
Chemspider ID:	81704
EPA CompTox DB:	DTXCID9030466
Plant Metabolite Hub(Pmhub):	MS000009282

Calculated physicochemical properties:

No data available

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.