Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	58869
Common Name:	Coerulignone
Systematic Name:	3,3',5,5'-tetramethoxy-1,1'-bi(cyclohexa-2,5-dien-1-ylidene)-4,4'-dione
Synonyms:	3,3',5,5'-Tetramethoxy-4,4'-diphenoquinone; Cerulignone [PubChem Synonyms]
Exact Mass:	304.0947 (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:	C16H16O6
InChIKey:	WASNBVDBYSQBPH-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds
ClassyFire class:	Organooxygen compounds
ClassyFire subclass:	Carbonyl compounds
ClassyFire direct parent:	P-quinomethanes
SMILES:	COC1=C/C(=C/2C=C(C(=O)C(=C2)OC)OC)/C=C(C1=O)OC
Studies:	-

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External database links:

PubChem CID:	136320
CHEBI ID:	55496

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	2
Aromatic Rings:	0
Rotatable Bonds:	4
van der Waals Molecular volume:	294.90 Å3 molecule-1
Toplogical Polar Sufrace Area:	71.06 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	6
logP:	1.57
Molar Refractivity:	77.41
Fraction sp3 Carbons:	0.25
sp3 Carbons:	4

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.