Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	30510
Common Name:	Termitomycesphin A
Systematic Name:	(2R)-N-[(E,2S,3R)-3,8-dihydroxy-9-methylidene-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-2-hydroxyhexadecanamide
RefMet Name:	Termitomycesphin A
Synonyms:	[PubChem Synonyms]
Exact Mass:	743.5548 (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:	C41H77NO10
InChIKey:	OJWZQESYKTYPLG-DSZHNLTPSA-N
LIPID MAPS Category:	Sphingolipids [SP]
LIPID MAPS mainclass:	Sphingoid bases [SP01]
LIPID MAPS subclass:	Sphingoid base analogs [SP0108]
SMILES:	CCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1C(C([C@@H]([C@@H](CO)O1)O)O)O)[C@@H](/C=C/CCC(C(=C)CCCCCCCCC)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	42608351
LIPID MAPS ID:	LMSP05010118
Plant Metabolite Hub(Pmhub):	MS000119273

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