Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68078
Common Name:	Paxilline
Systematic Name:	7-oxabicyclo[4.1.0]hepta-2,4-diene
RefMet Name:	Paxilline
Synonyms:	NSC 658707; BRN 5317894 [PubChem Synonyms]
Exact Mass:	435.2410 (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:	C27H33NO4
InChIKey:	ACNHBCIZLNNLRS-UBGQALKQSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Naphthopyrans [C0001640]
ClassyFire subclass:	Naphthopyrans [C0001640]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	CC(C)([C@@H]1C(=O)C=C2[C@H](CC[C@]3(C)[C@]4(C)[C@@H](CC[C@@]23O)Cc2c3ccccc3[nH]c42)O1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

Calculated physicochemical properties (?):

Heavy Atoms:	32
Rings:	6
Aromatic Rings:	1
Rotatable Bonds:	1
van der Waals Molecular volume:	420.92 Å3 molecule-1
Toplogical Polar Sufrace Area:	80.86 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	4
logP:	5.35
Molar Refractivity:	124.82
Fraction sp3 Carbons:	0.59
sp3 Carbons:	16

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