Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70216
Common Name:	Jatrophatrione
Systematic Name:	1-methyl-4-[(2S)-1-methylpyrrolidin-2-yl]-9H-pyrido[3,4-b]indole
RefMet Name:	Jatrophatrione
Synonyms:	NSC254668; NSC 254668; C09119 [PubChem Synonyms]
Exact Mass:	314.1882 (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:	C20H26O3
InChIKey:	TYBGBKQPLBAYQG-CJIMKZOCSA-N
LIPID MAPS Category:	Prenol Lipids
LIPID MAPS mainclass:	Isoprenoids
LIPID MAPS subclass:	C20 isoprenoids
SMILES:	C[C@H]1C=C2/C=C(/C)C(=O)C[C@@H]3C(C)(C)CC(=O)[C@@]3(C)C(=O)[C@H]2C1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281372
CHEBI ID:	6085
KEGG ID:	C09119
Plant Metabolite Hub(Pmhub):	MS000020468

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	3
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	330.65 Å3 molecule-1
Toplogical Polar Sufrace Area:	51.21 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	3
logP:	3.68
Molar Refractivity:	88.74
Fraction sp3 Carbons:	0.65
sp3 Carbons:	13

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