Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201159
Common Name:	Pterosin B
Systematic Name:	(2R)-6-(2-hydroxyethyl)-2,5,7-trimethyl-indan-1-one
RefMet Name:	Pterosin B
Synonyms:	[PubChem Synonyms]
Exact Mass:	218.1307 (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:	C14H18O2
InChIKey:	SJNCSXMTBXDZQA-SECBINFHSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Indanes
ClassyFire subclass:	Indanones
ClassyFire direct parent:	Indanones
SMILES:	Cc1cc2C[C@@H](C)C(=O)c2c(C)c1CCO
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	115049
Chemspider ID:	102965

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