Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	106097
Common Name:	Terrestrin F
Systematic Name:	[2-acetyloxy-7,8-dihydroxy-3-(4-hydroxyphenyl)-1-(2-phenylacetyl)oxydibenzofuran-4-yl] 2-phenylacetate
Synonyms:	[PubChem Synonyms]
Exact Mass:	618.1526 (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:	C36H26O10
InChIKey:	YLVDTLQWSZYGIN-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Benzofurans
ClassyFire subclass:	Phenylbenzofurans
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(=O)Oc1c(c2ccc(cc2)O)c(c2c(c3cc(c(cc3o2)O)O)c1OC(=O)Cc1ccccc1)OC(=O)Cc1ccccc1
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	101743855
Natural Products Atlas ID:	NPA013166
NP-MRD ID(NMR):	NP0005860
Plant Metabolite Hub(Pmhub):	MS000204732

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.