Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	199796
Common Name:	20-carboxyleukotriene E4
Systematic Name:	6R-(S-cysteinyl)-(5S)-hydroxy-(7E,9E,11Z,14Z)-eicosatetraenedioic acid
RefMet Name:	20-Carboxyleukotriene E4
Synonyms:	20-carboxy-LTE4 [PubChem Synonyms]
Exact Mass:	469.2134 (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:	C23H35NO7S
InChIKey:	HVLRBLGTGJGVCX-SKJZCNKWSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Leukotrienes [FA0302]
SMILES:	C(/C=CC=CC=C[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)N)/C=CCCCCC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	101648047
LIPID MAPS ID:	LMFA03020080
CHEBI ID:	134517
HMDB ID:	HMDB0012634

Calculated physicochemical properties (?):

Heavy Atoms:	32
Rings:
Aromatic Rings:
Rotatable Bonds:	19
van der Waals Molecular volume:	479.02 Å3 molecule-1
Toplogical Polar Sufrace Area:	158.15 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	8
logP:	4.52
Molar Refractivity:	128.66
Fraction sp3 Carbons:
sp3 Carbons:

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.