Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70501
Common Name:	Curacin A
Systematic Name:	(4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyl-tetradeca-1,5,7,13-tetraenyl]-2-[(1R,2S)-2-methylcyclopropyl]-4,5-dihydrothiazole
RefMet Name:	Curacin A
Synonyms:	Curacin B; AC1NQZCP; CHEMBL89138; CHEBI:244483 [PubChem Synonyms]
Exact Mass:	373.2439 (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:	C23H35NOS
InChIKey:	LUEYTMPPCOCKBX-KWYHTCOPSA-N
ClassyFire superclass:	Organosulfur compounds
ClassyFire class:	Imidothioesters
ClassyFire subclass:	Imidothiolactones
ClassyFire direct parent:	Imidothiolactones
SMILES:	C=CC[C@@H](CC/C(=C/C=C/CC/C=C[C@@H]1CSC(=N1)[C@@H]1C[C@@H]1C)/C)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281967
CHEBI ID:	3961
HMDB ID:	HMDB0303393
KEGG ID:	C11689
MetaCyc ID:	CPD-10377
Marine Natural Products DB:	CMNPD6560
Plant Metabolite Hub(Pmhub):	MS000022505

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.