Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43653
Common Name:	Ecabet
Systematic Name:	(1R,4aS,10aR)-1,4a-dimethyl-7-(propan-2-yl)-6-sulfo-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid
RefMet Name:	Ecabet
Synonyms:	[PubChem Synonyms]
Exact Mass:	380.1657 (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:	C20H28O5S
InChIKey:	IWCWQNVIUXZOMJ-MISYRCLQSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	CC(C)c1cc2CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)c2cc1S(=O)(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	65781
HMDB ID:	HMDB0015613
Chemspider ID:	59201
EPA CompTox DB:	DTXCID20197466

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