Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2583
Common Name:	20-hydroxy-LTE4
Systematic Name:	5S,20-dihydroxy,6R-(S-cysteinyl),7E,9E,11Z,14Z-eicosatetraenoic acid
RefMet Name:	20-Hydroxy-LTE4
Synonyms:	20-hydroxy-Leukotriene E4 [PubChem Synonyms]
Exact Mass:	455.2342 (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:	C23H37NO6S
InChIKey:	BJRMBXPQAMDCMG-CMJQBAFXSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Leukotrienes [FA0302]
SMILES:	C(/C=CCCCCCO)/C=CC=CC=C[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=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:	5280606
LIPID MAPS ID:	LMFA03020025
CHEBI ID:	28700
HMDB ID:	HMDB0012639
KEGG ID:	C03577
Plant Metabolite Hub(Pmhub):	MS000017987

Calculated physicochemical properties (?):

Heavy Atoms:	31
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	19
van der Waals Molecular volume:	472.87 Å3 molecule-1
Toplogical Polar Sufrace Area:	141.08 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	6
logP:	4.71
Molar Refractivity:	128.60
Fraction sp3 Carbons:	0.57
sp3 Carbons:	13

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