Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69819
Common Name:	Trisphaeridine
Systematic Name:	[1,3]dioxolo[4,5-j]phenanthridine
RefMet Name:	Trisphaeridine
Synonyms:	Trispheridine; [1,3]Dioxolo[4,5-j]phenanthridine; AC1L9EZZ; CHEMBL511443 [PubChem Synonyms]
Exact Mass:	223.0633 (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:	C14H9NO2
InChIKey:	RFILRSDHWIIIMN-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Quinolines and derivatives
ClassyFire subclass:	Benzoquinolines
ClassyFire direct parent:	Phenanthridines and derivatives
SMILES:	c1ccc2c(c1)c1cc3c(cc1cn2)OCO3
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443684
CHEBI ID:	32266
KEGG ID:	C12182
Plant Metabolite Hub(Pmhub):	MS000022904

Calculated physicochemical properties (?):

Heavy Atoms:	17
Rings:	4
Aromatic Rings:	2
Rotatable Bonds:	0
van der Waals Molecular volume:	189.62 Å3 molecule-1
Toplogical Polar Sufrace Area:	34.96 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	3
logP:	3.15
Molar Refractivity:	65.25
Fraction sp3 Carbons:	0.07
sp3 Carbons:	1

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.