Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	180771
Common Name:	Jamaicamide B
Systematic Name:	(E,9E)-9-(chloromethylidene)-N-[(E)-3-methoxy-5-[(2S)-2-methyl-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-enyl]-6-methyltetradec-4-en-13-ynamide
Synonyms:	[PubChem Synonyms]
Exact Mass:	488.2442 (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:	C27H37ClN2O4
InChIKey:	KZVHAGNFWJIOMX-YIEYWENTSA-N
ClassyFire superclass:	Lipids and lipid-like molecules
ClassyFire class:	Fatty Acyls
ClassyFire subclass:	Fatty amides
ClassyFire direct parent:	N-acyl amines
MoNA MS spectra:	View MS spectra
SMILES:	C#CCCC/C(=C\Cl)/CCC(C)/C=C/CCC(=O)NCC/C(=C\C(=O)N1[C@@H](C)C=CC1=O)/OC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	49787032
Marine Natural Products DB:	CMNPD13968
Plant Metabolite Hub(Pmhub):	MS000026432

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