|
UQ5 : Summary
Code
|
UQ5
|
One-letter code
|
X
|
Molecule name
|
2,3-DIMETHOXY-5-METHYL-6-(3,11,15,19-TETRAMETHYL-EICOSA-2,6,10,14,18-PENTAENYL)-[1,4]BENZOQUINONE
|
Systematic names
|
|
Formula
|
C34 H50 O4
|
Formal charge
|
0
|
Molecular weight
|
522.758 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C1C(=C(C(=O)C(OC)=C1OC)C)C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC/C=C(/C)C |
SMILES
|
CACTVS |
3.341 |
COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C |
Canonical SMILES
|
CACTVS |
3.341 |
COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC1=C(C(=O)C(=C(C1=O)OC)OC)C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C |
|
IUPAC InChI | InChI=1S/C34H50O4/c1-24(2)14-10-15-25(3)16-11-17-26(4)18-12-19-27(5)20-13-21-28(6)22-23-30-29(7)31(35)33(37-8)34(38-9)32(30)36/h14,16,18,20,22H,10-13,15,17,19,21,23H2,1-9H3/b25-16+,26-18+,27-20+,28-22+ |
IUPAC InChI key | NYFAQDMDAFCWPU-UVCHAVPFSA-N |
|
wwPDB Information |
Atom count
|
88 (38 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2000-10-11
|
Last modified at
|
2011-06-04
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|