Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	103514
Common Name:	Kalkitoxin
Systematic Name:	(2R)-N-[(3S,5S,6R)-7-[(4R)-4-ethenyl-4,5-dihydro-1,3-thiazol-2-yl]-3,5,6-trimethylheptyl]-N,2-dimethylbutanamide
Synonyms:	[PubChem Synonyms]
Exact Mass:	366.2705 (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:	C21H38N2OS
InChIKey:	PHYRFZDJEDWWKT-UJWQCDCRSA-N
ClassyFire superclass:	Lipids and lipid-like molecules
ClassyFire class:	Fatty Acyls
ClassyFire subclass:	Fatty amides
ClassyFire direct parent:	N-acyl amines
SMILES:	CC[C@@H](C)C(=O)N(C)CC[C@@H](C)C[C@H](C)[C@H](C)CC1=N[C@H](C=C)CS1
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11176051
Natural Products Atlas ID:	NPA015753
EPA CompTox DB:	DTXCID001333056
Marine Natural Products DB:	CMNPD10961
Plant Metabolite Hub(Pmhub):	MS000059503

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.