Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42995
Common Name:	Moricizine
Systematic Name:	ethyl N-{10-[3-(morpholin-4-yl)propanoyl]-10H-phenothiazin-2-yl}carbamate
RefMet Name:	Moricizine
Synonyms:	[PubChem Synonyms]
Exact Mass:	427.1566 (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:	C22H25N3O4S
InChIKey:	FUBVWMNBEHXPSU-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzothiazines [C0000309]
ClassyFire subclass:	Phenothiazines [C0000310]
ClassyFire direct parent:	Phenothiazines [C0000310]
SMILES:	CCOC(=O)Nc1ccc2c(c1)N(c1ccccc1S2)C(=O)CCN1CCOCC1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	34633
CHEBI ID:	6997
HMDB ID:	HMDB0014818
KEGG ID:	C07743
Chemspider ID:	31872
EPA CompTox DB:	DTXCID803335
Plant Metabolite Hub(Pmhub):	MS000019653

Calculated physicochemical properties (?):

Heavy Atoms:	30
Rings:	4
Aromatic Rings:	2
Rotatable Bonds:	7
van der Waals Molecular volume:	383.47 Å3 molecule-1
Toplogical Polar Sufrace Area:	73.18 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	6
logP:	5.82
Molar Refractivity:	119.61
Fraction sp3 Carbons:	0.36
sp3 Carbons:	8

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