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
LIPID MAPS Category:	Fatty Acyls
LIPID MAPS mainclass:	Fatty acyl glycosides
LIPID MAPS subclass:	Fatty acyl glycosides
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)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	162909135
CHEBI ID:	66806
Marine Natural Products DB:	CMNPD15027
Plant Metabolite Hub(Pmhub):	MS000166926

Calculated physicochemical properties:

No data available

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