Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	63363
Common Name:	Monodictyphenone
Systematic Name:	2-(2,6-dihydroxybenzoyl)-3-hydroxy-5-methylbenzoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	288.0634 (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:	C15H12O6
InChIKey:	UMNWQJSVQOCNEM-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Benzophenones
ClassyFire direct parent:	Benzophenones
NP-MRD NMR spectra:	View NMR spectra
SMILES:	Cc1cc(c(c(c1)O)C(=O)c1c(cccc1O)O)C(=O)O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	16114922
CHEBI ID:	64398
Natural Products Atlas ID:	NP016280
NP-MRD ID(NMR):	NP0006900
Marine Natural Products DB:	CMNPD16687
Plant Metabolite Hub(Pmhub):	MS000096232

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.