Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	22852
Common Name:	(+)-Pisatin
Systematic Name:	6a-Hydroxy-3-methoxy-8,9-methylenedioxypterocarpan
Synonyms:	[PubChem Synonyms]
Exact Mass:	314.0790 (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:	C17H14O6
InChIKey:	LZMRDTLRSDRUSU-SJORKVTESA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Pterocarpans [PK1207]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	COc1ccc2c(c1)OC[C@@]1(c3cc4c(cc3O[C@H]21)OCO4)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	101689
LIPID MAPS ID:	LMPK12070126
CHEBI ID:	67347
KEGG ID:	C10516
MetaCyc ID:	CPD-3944
NP-MRD ID(NMR):	NP0035829
Plant Metabolite Hub(Pmhub):	MS000021691
PhytoHub ID:	PHUB001715

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.