Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	64092
Common Name:	Cystothiazole A
Systematic Name:	methyl (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2'-(propan-2-yl)-2,4'-bi-1,3-thiazol-4-yl]hepta-2,6-dienoate
RefMet Name:	Cystothiazole A
Synonyms:	(+)-cystothiazole A; melithiazole E [PubChem Synonyms]
Exact Mass:	422.1334 (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:	C20H26N2O4S2
InChIKey:	LRTJMINIVSPVMX-ZVJWTWILSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Azoles [C0000436]
ClassyFire subclass:	Thiazoles [C0000095]
ClassyFire direct parent:	2,4-disubstituted thiazoles [C0002634]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(C)c1nc(cs1)c1nc(/C=C/[C@@H]([C@@H](C)/C(=C\C(=O)OC)/OC)OC)cs1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5470965
CHEBI ID:	65716
Natural Products Atlas ID:	NP007000
NP-MRD ID(NMR):	NP0023708

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