Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44405
Common Name:	35S-Methylokadaic acid 7-hexadecanoate
Systematic Name:	3-{8-[(3E)-4-[6'-(3-{3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl}-1-hydroxybutyl)-8'-hydroxy-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-5-(hexadecanoyloxy)-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-hydroxy-2-methylpropanoic acid
RefMet Name:	35S-Methylokadaic acid 7-hexadecanoate
Synonyms:	[PubChem Synonyms]
Exact Mass:	1056.7113 (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:	C61H100O14
InChIKey:	KZFKUHIFDVFMKF-OCEACIFDSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	CCCCCCCCCCCCCCCC(=O)OC1CCC(CC(C)(C(=O)O)O)OC21C=C(C)CC(C(C)/C=C/C1CCC3(CCC4C(C(C(=C)C(C(CC(C)C5C(C)CCC6(C(C)CCCO6)O5)O)O4)O)O3)O1)O2
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	6442341
HMDB ID:	HMDB0030443
Chemspider ID:	4946428

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