rosmarinic acid

• rosmarinic acid
• bmse000648 - data

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

canonical SMILES:
C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
isomeric SMILES:
C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O


PUBCHEM iupac NAME
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid

PUBCHEM iupac TRADITIONAL NAME
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-propionic acid

PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-propanoic acid

PUBCHEM iupac CAS NAME
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)-1-oxoallyloxy]propanoic acid



PubChem Substance (SID):   111677787   12672   50139366
PubChem Compound (CID):   5281792
KEGG: Compound ID   C10489
CAS Registry IDs:   20283-92-5
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 536954_ALDRICH   ChEBI CHEBI:50371   MMCD cq_01188   MDL MFCD00017740