Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

R12 : Summary

Code

R12

One-letter code

X

Molecule name

(2E,4E,6E,8E)-9-(4-hydroxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E,4E,6E,8E)-9-(4-hydroxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
OpenEye OEToolkits 1.7.2 (2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,6-trimethyl-4-oxidanyl-phenyl)nona-2,4,6,8-tetraenoic acid

Formula

C20 H24 O3

Formal charge

0

Molecular weight

312.403 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)\C=C(\C=C\C=C(\C=C\c1c(cc(O)c(c1C)C)C)C)C
SMILES CACTVS 3.370 CC(=CC=CC(C)=CC(O)=O)C=Cc1c(C)cc(O)c(C)c1C
SMILES OpenEye OEToolkits 1.7.2 Cc1cc(c(c(c1C=CC(=CC=CC(=CC(=O)O)C)C)C)C)O
Canonical SMILES CACTVS 3.370 CC(=C/C=C/C(C)=C/C(O)=O)\C=C\c1c(C)cc(O)c(C)c1C
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1cc(c(c(c1/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C)C)C)O

IUPAC InChI

InChI=1S/C20H24O3/c1-13(7-6-8-14(2)11-20(22)23)9-10-18-15(3)12-19(21)17(5)16(18)4/h6-12,21H,1-5H3,(H,22,23)/b8-6+,10-9+,13-7+,14-11+

IUPAC InChI key

CAAFTBWHFUPDGX-OFCLTBKTSA-N
R12

wwPDB Information

Atom count

47 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-10-25

Status

Released

Obsoleted

Not Assigned