Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	144097
Common Name:	Tellimagrandin I
Systematic Name:	[(1S,2R)-1-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 3,4,5-trihydroxybenzoate
Synonyms:	[PubChem Synonyms]
Exact Mass:	786.0916 (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:	C34H26O22
InChIKey:	XUZYVFYOPRXTRB-GBJTXXJHSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Tannins
ClassyFire subclass:	Hydrolyzable tannins
ClassyFire direct parent:	Hydrolyzable tannins
SMILES:	c1c(cc(c(c1O)O)O)C(=O)O[C@@H](C=O)[C@H]([C@H]1[C@@H](COC(=O)c2cc(c(c(c2c2c(cc(c(c2O)O)O)C(=O)O1)O)O)O)O)OC(=O)c1cc(c(c(c1)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:	73179
EPA CompTox DB:	DTXCID20223577
Plant Metabolite Hub(Pmhub):	MS000078274

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.