Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68174
Common Name:	Tetracenomycin X
Systematic Name:	methyl (6aR,7S,10aR)-6a,7,12-trihydroxy-3,8,10a-trimethoxy-1-methyl-6,10,11-trioxo-7H-tetracene-2-carboxylate
RefMet Name:	Tetracenomycin X
Synonyms:	8-Methoxy-elloramycinone; AC1L2VJ6; NSC376682; C12380 [PubChem Synonyms]
Exact Mass:	486.1162 (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:	C24H22O11
InChIKey:	QSPIPUXWSNFXCK-AGILITTLSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Naphthacenes [C0000022]
ClassyFire subclass:	Tetracenequinones [C0000155]
ClassyFire direct parent:	Tetracenequinones [C0000155]
SMILES:	Cc1c2c(cc3c(c2O)C(=O)[C@@]2(C(=O)C=C([C@H]([C@@]2(C3=O)O)O)OC)OC)cc(c1C(=O)OC)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	129395
CHEBI ID:	32209
HMDB ID:	HMDB0302109
KEGG ID:	C12380
Plant Metabolite Hub(Pmhub):	MS000023042

Calculated physicochemical properties (?):

Heavy Atoms:	35
Rings:	4
Aromatic Rings:	1
Rotatable Bonds:	5
van der Waals Molecular volume:	433.71 Å3 molecule-1
Toplogical Polar Sufrace Area:	165.89 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	11
logP:	1.17
Molar Refractivity:	118.70
Fraction sp3 Carbons:	0.33
sp3 Carbons:	8

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