Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	135555
Common Name:	Pseudodistomin E
Systematic Name:	(2R,4S,5R)-5-amino-2-[(6E,8E)-trideca-6,8-dienyl]piperidin-4-ol
Synonyms:	[PubChem Synonyms]
Exact Mass:	294.2671 (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:	C18H34N2O
InChIKey:	ACYWLYLTIGBFNS-YHOZXLMLSA-N
ClassyFire superclass:	Alkaloids and derivatives
SMILES:	CCCC/C=C/C=C/CCCCC[C@@H]1C[C@@H]([C@@H](CN1)N)O
Studies:	-

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External database links:

PubChem CID:	10424557
CHEMBL ID:	CHEMBL456861
Marine Natural Products DB:	CMNPD9313

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.