Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69371
Common Name:	Thiobinupharidine
Systematic Name:	(4R,7S,7aS)-2,4,7-trimethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-6-one
RefMet Name:	Thiobinupharidine
Synonyms:	C09990; AC1L9D2K; SureCN3129706; CHEMBL423545 [PubChem Synonyms]
Exact Mass:	494.2967 (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:	C30H42N2O2S
InChIKey:	WBMOHCBEBDKSBI-UFWUZFHRSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Quinolizines [C0000222]
ClassyFire subclass:	Quinolizines [C0000222]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	C[C@@H]1CC[C@@H](c2ccoc2)N2C[C@]3(CCC12)C[C@]1(CCC2[C@H](C)CC[C@@H](c4ccoc4)N2C1)SC3
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701404
CHEBI ID:	9548
KEGG ID:	C09990
EPA CompTox DB:	DTXCID80964358
Plant Metabolite Hub(Pmhub):	MS000021198

Calculated physicochemical properties (?):

Heavy Atoms:	35
Rings:	7
Aromatic Rings:	2
Rotatable Bonds:	2
van der Waals Molecular volume:	466.77 Å3 molecule-1
Toplogical Polar Sufrace Area:	32.76 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	4
logP:	9.02
Molar Refractivity:	144.39
Fraction sp3 Carbons:	0.73
sp3 Carbons:	22

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