Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38453
Common Name:	Melanin
Systematic Name:	6,14-dimethyl-4,12-diazapentacyclo[8.6.1.1^{2,5}.0^{13,17}.0^{9,18}]octadeca-1(17),2,5,9(18),10,13-hexaene-7,8,15,16-tetrone
RefMet Name:	Melanin
Synonyms:	[PubChem Synonyms]
Exact Mass:	318.0641 (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:	C18H10N2O4
InChIKey:	XUMBMVFBXHLACL-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Aromatic polyketides
LIPID MAPS subclass:	Anthracenes and phenanthrenes
SMILES:	Cc1c2c3c(c[nH]2)c2c4c(c[nH]c4c(C)c(=O)c2=O)c3c(=O)c1=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6325610
CHEBI ID:	89634
HMDB ID:	HMDB0004068
KEGG ID:	C05606
Chemspider ID:	4884931
Plant Metabolite Hub(Pmhub):	MS000193105

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	5
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	288.92 Å3 molecule-1
Toplogical Polar Sufrace Area:	92.34 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	0.42
Molar Refractivity:	81.92
Fraction sp3 Carbons:	0.11
sp3 Carbons:	2

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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