Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	3058
Common Name:	19,20-DiHDPE
Systematic Name:	(+/-)-19,20-dihydroxy-4Z,7Z,10Z,13Z,16Z-docosapentaenoic acid
RefMet Name:	19,20-DiHDPE
Synonyms:	19,20-DiHDPA [PubChem Synonyms]
Exact Mass:	362.2457 (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:	C22H34O4
InChIKey:	FFXKPSNQCPNORO-MBYQGORISA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Docosanoids [FA04]
SMILES:	CCC(C(C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)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:	16061148
LIPID MAPS ID:	LMFA04000043
CHEBI ID:	72657
HMDB ID:	HMDB0010214
Chemspider ID:	17220827
Plant Metabolite Hub(Pmhub):	MS000236169

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