Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	113321
Common Name:	Thelephantin A
Systematic Name:	[4-butanoyloxy-2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] 4-hydroxybenzoate
Synonyms:	[PubChem Synonyms]
Exact Mass:	516.1420 (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:	C29H24O9
InChIKey:	CNDDIRNNJHDZCC-UHFFFAOYSA-N
ClassyFire superclass:	Polyketides
ClassyFire class:	Depsides and depsidones
ClassyFire subclass:	Depsides and depsidones
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CCCC(=O)Oc1c(c2ccc(cc2)O)c(c(c(c2ccc(cc2)O)c1O)OC(=O)c1ccc(cc1)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5321927
Natural Products Atlas ID:	NPA005928
NP-MRD ID(NMR):	NP0030609
Plant Metabolite Hub(Pmhub):	MS000219334

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.