Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54508
Common Name:	Tetracenomycin D3
Systematic Name:	3,8,10,12-tetrahydroxy-1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylic acid
RefMet Name:	Tetracenomycin D3
Synonyms:	Tetracenomycin D(3); Tetracenomycin D3 [PubChem Synonyms]
Exact Mass:	380.0532 (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:	C20H12O8
InChIKey:	OXCNORDLEQIUCT-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Aromatic polyketides
LIPID MAPS subclass:	Anthracenes and phenanthrenes
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cc1c2c(cc3c(c2O)C(=O)c2c(cc(cc2O)O)C3=O)cc(c1C(=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	196730
CHEBI ID:	32202
Natural Products Atlas ID:	NP020775
NP-MRD ID(NMR):	NP0020805
EPA CompTox DB:	DTXCID9074220
Plant Metabolite Hub(Pmhub):	MS000023030

Calculated physicochemical properties (?):

Heavy Atoms:	28
Rings:	4
Aromatic Rings:	2
Rotatable Bonds:	1
van der Waals Molecular volume:	324.60 Å3 molecule-1
Toplogical Polar Sufrace Area:	152.36 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	8
logP:	2.35
Molar Refractivity:	95.58
Fraction sp3 Carbons:	0.05
sp3 Carbons:	1

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.