Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68213
Common Name:	Schisantherin A
Systematic Name:	phosphono benzoate
RefMet Name:	Schisantherin A
Synonyms:	Gomisin C; CHEMBL404875; AC1L46IR; MolPort-005-932-873 [PubChem Synonyms]
Exact Mass:	536.2046 (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:	C30H32O9
InChIKey:	UFCGDBKFOKKVAC-DSASHONVSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Tannins
LIPID MAPS subclass:	Tannins
SMILES:	C[C@H]1Cc2cc3c(c(c2c2c(cc(c(c2OC)OC)OC)[C@@H]([C@@]1(C)O)OC(=O)c1ccccc1)OC)OCO3
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	151529
CHEBI ID:	9048
KEGG ID:	C10881
Plant Metabolite Hub(Pmhub):	MS000011080

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.