Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2605
Common Name:	Lipoxin C4
Systematic Name:	5S,15S-dihydroxy-6R-(S-glutathionyl)-7E,9E,11Z,13E-eicosatetraenoic acid
RefMet Name:	Lipoxin C4
Synonyms:	LXC4; 15(S)-hydroxy-Delta(13)-trans-leukotriene C3; 15-OH-LTC3 [PubChem Synonyms]
Exact Mass:	641.2982 (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:	C30H47N3O10S
InChIKey:	CYCIJLWHNZKKBC-MTFYIJSJSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Eicosanoids [FA03]
LIPID MAPS subclass:	Lipoxins [FA0304]
SMILES:	CCCCC[C@@H](O)/C=C/C=C\C=C\C=C\[C@H](SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)[C@H](O)CCCC(O)=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9548805
LIPID MAPS ID:	LMFA03040004
CHEBI ID:	36220
Plant Metabolite Hub(Pmhub):	MS000235580

Calculated physicochemical properties (?):

Heavy Atoms:	44
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	25
van der Waals Molecular volume:	643.21 Å3 molecule-1
Toplogical Polar Sufrace Area:	236.58 Å2 molecule-1
Hydrogen Bond Donors:	8
Hydrogen Bond Acceptors:	10
logP:	3.75
Molar Refractivity:	171.41
Fraction sp3 Carbons:	0.57
sp3 Carbons:	17

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