Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49728
Common Name:	trans-nonachlor
Systematic Name:	(1R,2S,3R,4R,5S,6R,7S)-1,3,4,5,7,8,9,10,10-nonachlorotricyclo[5.2.1.0^{2,6}]dec-8-ene
RefMet Name:	trans-nonachlor
Synonyms:	[PubChem Synonyms]
Exact Mass:	439.7588 (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:	C10H5Cl9
InChIKey:	OCHOKXCPKDPNQU-DFACZZRHSA-N
ClassyFire superclass:	Organohalogen compounds
ClassyFire class:	Vinyl halides
ClassyFire subclass:	Vinyl chlorides
ClassyFire direct parent:	Vinyl chlorides
SMILES:	[C@H]12[C@H]([C@@H]([C@H]([C@@H]1Cl)Cl)Cl)[C@@]1(C(=C([C@]2(C1(Cl)Cl)Cl)Cl)Cl)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	12313421
CHEBI ID:	81540
HMDB ID:	HMDB0059570
KEGG ID:	C18145
Chemspider ID:	16736504
EPA CompTox DB:	DTXCID6022214
Plant Metabolite Hub(Pmhub):	MS000026397

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.