Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	175589
Common Name:	malyngamide J
Systematic Name:	(E,7S)-N-[3-[(1S,5R,6S)-5-[(2R,3S,4R,5S)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]but-3-enyl]-7-methoxytetradec-4-enamide
RefMet Name:	Malyngamide J
Synonyms:	[PubChem Synonyms]
Exact Mass:	607.3720 (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:	C33H53NO9
InChIKey:	UZMVEOVJASEKLP-SRAVHFRASA-N
ClassyFire superclass:	Organic oxygen compounds
ClassyFire class:	Organooxygen compounds
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates
ClassyFire direct parent:	Glycosyl compounds
SMILES:	CCCCCCC[C@@H](C/C=C/CCC(=O)NCCC(=C)[C@@]12C(=O)C(=C[C@H]([C@@H]1O2)O[C@@H]1[C@H]([C@@H]([C@H](CO1)OC)O)OC)C)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	21673409
Marine Natural Products DB:	CMNPD8786
Plant Metabolite Hub(Pmhub):	MS000070469

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.