Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44887
Common Name:	Corilagin
Systematic Name:	(1S,19R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.0^{4,9}.0^{10,15}]tricosa-4,6,8,10,12,14-hexaen-21-yl 3,4,5-trihydroxybenzoate
RefMet Name:	Corilagin
Synonyms:	[PubChem Synonyms]
Exact Mass:	634.0806 (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:	C27H22O18
InChIKey:	TUSDEZXZIZRFGC-XIGLUPEJSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Tannins
LIPID MAPS subclass:	Tannins
SMILES:	c1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@@H]([C@@H]2[C@@H]([C@@H](COC(=O)c3cc(c(c(c3c3c(cc(c(c3O)O)O)C(=O)O2)O)O)O)O1)O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	73568
CHEBI ID:	3884
HMDB ID:	HMDB0031457
KEGG ID:	C10219
Chemspider ID:	66248
EPA CompTox DB:	DTXCID00813536
Plant Metabolite Hub(Pmhub):	MS000004199

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.