Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68295
Common Name:	Peiminine
Systematic Name:	(3S,3aS,9aS,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
RefMet Name:	Peiminine
Synonyms:	verticinone; Kashmirine; Fritillarine; Zhebeinone [PubChem Synonyms]
Exact Mass:	429.3243 (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:	C27H43NO3
InChIKey:	IQDIERHFZVCNRZ-GAJVHJNZSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	C[C@H]1CCC2[C@](C)(C3CCC4C(CC5[C@H]4CC(=O)C4C[C@H](CC[C@]54C)O)[C@@H]3CN2C1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5320446
CHEBI ID:	5886
HMDB ID:	HMDB0256206
KEGG ID:	C10808
Plant Metabolite Hub(Pmhub):	MS000021934

Calculated physicochemical properties (?):

Heavy Atoms:	31
Rings:	6
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	436.23 Å3 molecule-1
Toplogical Polar Sufrace Area:	60.77 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	5.32
Molar Refractivity:	122.77
Fraction sp3 Carbons:	0.96
sp3 Carbons:	26

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