Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	181830
Common Name:	oceanalin A
Systematic Name:	(2S,3S,4R,5S,6S)-2-[(E,2R,3R)-2-amino-25-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-18-methoxypentacos-16-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
RefMet Name:	Oceanalin A
Synonyms:	[PubChem Synonyms]
Exact Mass:	736.5238 (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:	C41H72N2O9
InChIKey:	HIPXPNHGBRGNFB-CAZPEZDVSA-N
ClassyFire superclass:	Lipids and lipid-like molecules
ClassyFire class:	Fatty Acyls
ClassyFire subclass:	Fatty acyl glycosides
ClassyFire direct parent:	Fatty acyl glycosides of mono- and disaccharides
SMILES:	C[C@H]([C@@H](CCCCCCCCCCCC/C=C/C(CCCCCCCC1c2cc(c(cc2CCN1)O)O)OC)O[C@@H]1[C@H]([C@@H]([C@@H]([C@H](CO)O1)O)O)O)N
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	162909135
Marine Natural Products DB:	CMNPD15027
Plant Metabolite Hub(Pmhub):	MS000166926

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