ROA

(2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid


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Chemical Component Summary

Name(2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid
SynonymsRosmarinic acid
Identifiers(2R)-3-[3,4-bis(oxidanyl)phenyl]-2-[(E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxy-propanoic acid
FormulaC18 H16 O8
Molecular Weight360.315
TypeNON-POLYMER
Isomeric SMILESc1cc(c(cc1C[C@H](C(=O)O)OC(=O)/C=C/c2ccc(c(c2)O)O)O)O
InChIInChI=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
InChIKeyDOUMFZQKYFQNTF-WUTVXBCWSA-N

Chemical Details

Formal Charge0
Atom Count42
Chiral Atom Count1
Bond Count43
Aromatic Bond Count12

Drug Info: DrugBank

DrugBank IDDB16865 
NameRosmarinic acid
Groups investigational
Synonyms
  • Rosmarinic acid
  • Rosemary acid
  • Labiatenic acid
  • Labiatic acid
Categories
  • Acids, Carbocyclic
  • Aldehyde Reductase, antagonists & inhibitors
  • Analgesics
  • Analgesics, Non-Narcotic
  • Anti-Inflammatory Agents
CAS number20283-92-5

Related Resource References

Resource NameReference
Pharos CHEMBL324842
PubChem 5281792
ChEMBL CHEMBL324842
ChEBI CHEBI:50371, CHEBI:92370