Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	3036
Common Name:	17S-HDHA
Systematic Name:	17S-hydroxy-4Z,7Z,10Z,13Z,15E,19Z-docosahexaenoic acid
RefMet Name:	17S-HDHA
Synonyms:	[PubChem Synonyms]
Exact Mass:	344.2351 (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:	C22H32O3
InChIKey:	SWTYBBUBEPPYCX-YTQNUIGOSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Docosanoids [FA04]
SMILES:	CC/C=CC[C@@H](/C=C/C=CC/C=CC/C=CC/C=CCCC(=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:	11046191
LIPID MAPS ID:	LMFA04000012
CHEBI ID:	138640
HMDB ID:	HMDB0010213
Plant Metabolite Hub(Pmhub):	MS000008757

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	14
van der Waals Molecular volume:	397.05 Å3 molecule-1
Toplogical Polar Sufrace Area:	57.53 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	5.81
Molar Refractivity:	106.99
Fraction sp3 Carbons:	0.41
sp3 Carbons:	9

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