Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	27956
Common Name:	Pterostilbene
Systematic Name:	4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol
RefMet Name:	Pterostilbene
Synonyms:	[PubChem Synonyms]
Exact Mass:	256.1099 (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:	C16H16O3
InChIKey:	VLEUZFDZJKSGMX-ONEGZZNKSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Aromatic polyketides [PK13]
LIPID MAPS subclass:	Diphenyl ethers, biphenyls, dibenzyls and stilbenes [PK1309]
Massbank MS spectra:	View MS spectra
SMILES:	COc1cc(/C=C/c2ccc(cc2)O)cc(c1)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281727
LIPID MAPS ID:	LMPK13090015
CHEBI ID:	8630
HMDB ID:	HMDB0130987
KEGG ID:	C10287
MetaCyc ID:	CPD-6959
EPA CompTox DB:	DTXCID20809739
Plant Metabolite Hub(Pmhub):	MS000008363
PhytoHub ID:	PHUB000323

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.