Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	4581
Common Name:	N-palmitoyl tryptophan
Systematic Name:	N-hexadecanoyl-tryptophan
RefMet Name:	NA-Trp 16:0
Synonyms:	[PubChem Synonyms]
Exact Mass:	442.3195 (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:	C27H42N2O3
InChIKey:	YFPVRCYDDXYINM-VWLOTQADSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty amides [FA08]
LIPID MAPS subclass:	N-acyl amines [FA0802]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10321153
LIPID MAPS ID:	LMFA08020095
CHEBI ID:	165560
HMDB ID:	HMDB0241934
Natural Products Atlas ID:	NP000773
NP-MRD ID(NMR):	NP0005977

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.