Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67109
Common Name:	(2E,4Z)-3,8,8,8-tetrachloro-7-(4-chlorophenyl)-2-hydroxy-6-oxo-octa-2,4-dienoic acid
Systematic Name:	(2E,4Z)-3,8,8,8-tetrachloro-7-(4-chlorophenyl)-2-hydroxy-6-oxo-octa-2,4-dienoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	417.8914 (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:	C14H9Cl5O4
InChIKey:	HXBWHTRCTIAYBX-ZCRLHDOISA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Keto acids and derivatives
ClassyFire subclass:	Medium-chain keto acids and derivatives
ClassyFire direct parent:	Medium-chain keto acids and derivatives
SMILES:	c1cc(ccc1C(C(=O)/C=CC(=C(C(=O)O)/O)Cl)C(Cl)(Cl)Cl)Cl
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280976
KEGG ID:	C06651
Plant Metabolite Hub(Pmhub):	MS000019280

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	6
van der Waals Molecular volume:	320.23 Å3 molecule-1
Toplogical Polar Sufrace Area:	74.60 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	5.30
Molar Refractivity:	92.29
Fraction sp3 Carbons:	0.14
sp3 Carbons:	2

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.