Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54513
Common Name:	Tetracenomycin F2
Systematic Name:	(3E)-4-(3-acetyl-4,5,7-trihydroxy-10-oxo-9,10-dihydroanthracen-2-yl)-3-hydroxybut-3-enoic acid
RefMet Name:	Tetracenomycin F2
Synonyms:	Tcm F2; Tetracenomycin F2 [PubChem Synonyms]
Exact Mass:	384.0845 (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:	C20H16O8
InChIKey:	OVIPDYYHLHEFDF-YIXHJXPBSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Aromatic polyketides
LIPID MAPS subclass:	Anthracenes and phenanthrenes
SMILES:	CC(=O)c1c(cc2Cc3cc(cc(c3C(=O)c2c1O)O)O)/C=C(CC(=O)O)/O
Studies:	Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms:	28
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	4
van der Waals Molecular volume:	339.60 Å3 molecule-1
Toplogical Polar Sufrace Area:	152.36 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	8
logP:	2.51
Molar Refractivity:	96.98
Fraction sp3 Carbons:	0.15
sp3 Carbons:	3

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