Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	30542
Common Name:	Penazetidine A
Systematic Name:	2S-(hydroxymethyl)-4S-(12-methyloctadecyl)azetidin-3R-ol
RefMet Name:	Penazetidine A
Synonyms:	[PubChem Synonyms]
Exact Mass:	369.3607 (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:	C23H47NO2
InChIKey:	MXSVVKSZJQKNBC-AVAPBHFXSA-N
LIPID MAPS Category:	Sphingolipids [SP]
LIPID MAPS mainclass:	Sphingoid bases [SP01]
LIPID MAPS subclass:	Sphingoid base analogs [SP0108]
SMILES:	CC(CCCCCCCCCCC[C@@H]1N[C@@H](CO)[C@@H]1O)CCCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9999186
LIPID MAPS ID:	LMSP01080047
Marine Natural Products DB:	CMNPD8130

Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	18
van der Waals Molecular volume:	422.68 Å3 molecule-1
Toplogical Polar Sufrace Area:	52.49 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	2
logP:	6.72
Molar Refractivity:	114.54
Fraction sp3 Carbons:	1.00
sp3 Carbons:	23

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