Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	112668
Common Name:	Halymecin F
Systematic Name:	(3R,5R)-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-5-[(3R,5R)-5-acetyloxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-hydroxydecanoyl]oxydecanoyl]oxy-3-hydroxydecanoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	1008.5869 (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:	C50H88O20
InChIKey:	FLWMIXBALDGGQL-FQHOZYHASA-N
ClassyFire superclass:	Lipids and lipid-like molecules
ClassyFire class:	Fatty Acyls
ClassyFire subclass:	Fatty acyl glycosides
ClassyFire direct parent:	Rhamnolipids
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CCCCC[C@H](C[C@H](CC(=O)O)O)OC(=O)C[C@@H](C[C@@H](CCCCC)OC(=O)C[C@@H](C[C@@H](CCCCC)OC(=O)C[C@@H](C[C@@H](CCCCC)OC(=O)C)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)OC(=O)C
Studies:	-

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	102141977
Natural Products Atlas ID:	NPA006581
NP-MRD ID(NMR):	NP0012642
Plant Metabolite Hub(Pmhub):	MS000138353

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.