Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54511
Common Name:	Tetracenomycin F1
Systematic Name:	3,8,10,12-tetrahydroxy-1-methyl-11-oxo-6,11-dihydrotetracene-2-carboxylic acid
Synonyms:	Tcm F1; Tetracenomycin F1 [PubChem Synonyms]
Exact Mass:	366.0740 (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:	C20H14O7
InChIKey:	BJSNGVYBQJIGRT-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Naphthacenes
ClassyFire subclass:	Naphthacenes
ClassyFire direct parent:	Aromatic homopolycyclic compounds
SMILES:	Cc1c2c(cc3Cc4cc(cc(c4C(=O)c3c2O)O)O)cc(c1C(=O)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	127693
CHEBI ID:	32205
HMDB ID:	HMDB0302085
Natural Products Atlas ID:	NP010920
EPA CompTox DB:	DTXCID7086873
Plant Metabolite Hub(Pmhub):	MS000023029

Calculated physicochemical properties (?):

Heavy Atoms:	27
Rings:	4
Aromatic Rings:	2
Rotatable Bonds:	1
van der Waals Molecular volume:	318.45 Å3 molecule-1
Toplogical Polar Sufrace Area:	135.29 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	7
logP:	2.71
Molar Refractivity:	94.95
Fraction sp3 Carbons:	0.10
sp3 Carbons:	2

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.