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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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Rosmarinic Acid
Rosmarinic_acid synonyms
(R)-O-(3,4-Dihydroxycinnamoyl)-3-(3,4- dihydroxyphenyl)lactic acid; 3,4-Dihydroxycinnamic acid (R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl ester; Rosmarinic acid; (2R)-3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid; (R)-rosmarinic acid
Graphical representations:
View large 3D structure
Molecular Formula: C18H16O8
Natural Isotopic Abundance Mass: 360.31484
Mono-Isotopic Molecular Masses:
- C12N14: 360.0845174904
- C13N14: 378.1449045708
- C12N15: 360.0845174904
- C13N15: 378.1449045708
InChI string: InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
PubChem Compound (CID): 5281792CAS Registry number: 20283-92-5
Sigma-Aldrich: 536954_ALDRICH
ChEBI: CHEBI:50371
KEGG Compound ID: C10489
MMCD: cq_01188
MDL: MFCD00017740
Reference data were obtained primarily from the PubChem database.
Three dimensional molecular rendering uses Jmol.
InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773)