Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70464
Common Name:	Randainol
Systematic Name:	4-allyl-2-[2-hydroxy-5-[(E)-3-hydroxyprop-1-enyl]phenyl]phenol
RefMet Name:	Randainol
Synonyms:	AC1NQZ7F; C10878 [PubChem Synonyms]
Exact Mass:	282.1256 (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:	C18H18O3
InChIKey:	OUJJWPMPNAGHRR-HWKANZROSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Biphenyls and derivatives [C0000041]
ClassyFire direct parent:	Biphenyls and derivatives [C0000041]
SMILES:	C=CCc1ccc(c(c1)c1cc(/C=C/CO)ccc1O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281866
KEGG ID:	C10878
Plant Metabolite Hub(Pmhub):	MS000016601

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