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ROA : Summary
Code
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ROA
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One-letter code
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X
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Molecule name
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(2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid
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Synonyms
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Rosmarinic acid
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Systematic names
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Formula
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C18 H16 O8
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Formal charge
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0
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Molecular weight
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360.315 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(O)C(OC(=O)\C=C\c1ccc(O)c(O)c1)Cc2cc(O)c(O)cc2 |
SMILES
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CACTVS |
3.385 |
OC(=O)[CH](Cc1ccc(O)c(O)c1)OC(=O)C=Cc2ccc(O)c(O)c2 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc(c(cc1CC(C(=O)O)OC(=O)C=Cc2ccc(c(c2)O)O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c2ccc(O)c(O)c2 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc(c(cc1C[C@H](C(=O)O)OC(=O)/C=C/c2ccc(c(c2)O)O)O)O |
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IUPAC InChI | 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 |
IUPAC InChI key | DOUMFZQKYFQNTF-WUTVXBCWSA-N |
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wwPDB Information |
Atom count
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42 (26 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2011-09-02
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Last modified at
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2020-06-17
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Status
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Released
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Obsoleted
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Not Assigned
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