Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	66960
Common Name:	Dichloroarcyriaflavin A
Systematic Name:	5,21-dichloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
RefMet Name:	Dichloroarcyriaflavin A
Synonyms:	dichloroarcyriaflavin A [PubChem Synonyms]
Exact Mass:	393.0072 (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:	C20H9Cl2N3O2
InChIKey:	ZGCSNRKSJLVANE-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Carbazoles [C0000210]
ClassyFire direct parent:	Indolocarbazoles [C0001866]
SMILES:	c1cc2c3c4c(c5c6cccc(c6[nH]c5c3[nH]c2c(c1)Cl)Cl)c(=O)[nH]c4=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5480817
CHEBI ID:	330772
MetaCyc ID:	CPD-11755
Plant Metabolite Hub(Pmhub):	MS000027366

Calculated physicochemical properties (?):

Heavy Atoms:	27
Rings:	6
Aromatic Rings:	5
Rotatable Bonds:	0
van der Waals Molecular volume:	277.86 Å3 molecule-1
Toplogical Polar Sufrace Area:	77.75 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	2
logP:	4.83
Molar Refractivity:	106.85
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

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