Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	63438
Common Name:	1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one
Systematic Name:	1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one
Synonyms:	1-((3,5-dichloro)-2,6-dihydroxy-4-methoxyphenyl)-1-hexanone; C13H16Cl2O4; DIF-1; Dif-1 (dictyostelium); Differentiation-inducing factor 1; Morphogen differentiation inducing factor (dictyostelium); differentiation-inducing factor-1 [PubChem Synonyms]
Exact Mass:	306.0426 (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:	C13H16Cl2O4
InChIKey:	VUDQSRFCCHQIIU-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds
ClassyFire class:	Organooxygen compounds
ClassyFire subclass:	Carbonyl compounds
ClassyFire direct parent:	Alkyl-phenylketones
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CCCCCC(=O)c1c(c(c(c(c1O)Cl)OC)Cl)O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	123886
CHEBI ID:	64598
HMDB ID:	HMDB0251253
Natural Products Atlas ID:	NP004074
NP-MRD ID(NMR):	NP0021181
Plant Metabolite Hub(Pmhub):	MS000138597

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.