Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78564
Common Name:	4-Hydroxycinnamate sulfate
Systematic Name:	(E)-3-(4-sulfooxyphenyl)prop-2-enoic acid
RefMet Name:	4-Hydroxycinnamate sulfate
Synonyms:	p-Sulfoxycinnamic acid [PubChem Synonyms]
Exact Mass:	244.0042 (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:	C9H8O6S
InChIKey:	OYDCCWNLILCHDJ-ZZXKWVIFSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Cinnamic acids and derivatives
ClassyFire subclass:	Cinnamic acids
SMILES:	c1cc(ccc1/C=C/C(=O)O)OS(=O)(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	6070438
CHEBI ID:	144380
HMDB ID:	HMDB0125166
Chemspider ID:	4797737
Marine Natural Products DB:	CMNPD5896
Plant Metabolite Hub(Pmhub):	MS000050715
PhytoHub ID:	PHUB001199

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.