Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50444
Common Name:	1-O-trans-cinnamoyl-beta-D-glucopyranose
Systematic Name:	1-O-[(2E)-3-phenylprop-2-enoyl]-beta-D-glucopyranose
RefMet Name:	1-O-trans-Cinnamoyl-beta-D-glucose
Synonyms:	1-O-trans-cinnamoyl-beta-D-glucopyranose [PubChem Synonyms]
Exact Mass:	310.1053 (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:	C15H18O7
InChIKey:	CJGRGYBLAHPYOM-HOLMNUNMSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Cinnamic acids and derivatives [C0000476]
ClassyFire subclass:	Cinnamic acid esters [C0003480]
ClassyFire direct parent:	O-cinnamoyl glycosides [C0003479]
MoNA MS spectra:	View MS spectra
SMILES:	c1ccc(cc1)/C=C/C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280653
CHEBI ID:	16279
HMDB ID:	HMDB0304505
MetaCyc ID:	TRANS-CINNAMOYL-BETA-D-GLUCOSE

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