Chemical Components in the PDB

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ROA : Summary

Code

ROA

One-letter code

X

Molecule name

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

Synonyms

Rosmarinic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid
OpenEye OEToolkits 1.7.6 (2R)-3-[3,4-bis(oxidanyl)phenyl]-2-[(E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxy-propanoic acid

Formula

C18 H16 O8

Formal charge

0

Molecular weight

360.315 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(OC(=O)\C=C\c1ccc(O)c(O)c1)Cc2cc(O)c(O)cc2
SMILES CACTVS 3.385 OC(=O)[CH](Cc1ccc(O)c(O)c1)OC(=O)C=Cc2ccc(O)c(O)c2
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1CC(C(=O)O)OC(=O)C=Cc2ccc(c(c2)O)O)O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c2ccc(O)c(O)c2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1C[C@H](C(=O)O)OC(=O)/C=C/c2ccc(c(c2)O)O)O)O

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
ROA

wwPDB Information

Atom count

42 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-09-02

Last modified at

2014-04-01

Status

Released

Obsoleted

Not Assigned