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UQ9 : Summary

Code

UQ9

One-letter code

X

Molecule name

Ubiquinone-9

Systematic names

ProgramVersionName
ACDLabs 10.04 2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14Z,18E,22E,26E,30Z)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione
OpenEye OEToolkits 1.5.0 2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14Z,18E,22E,26E,30Z)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]cyclohexa-2,5-diene-1,4-dione

Formula

C54 H82 O4

Formal charge

0

Molecular weight

795.226 Da

SMILES

TypeProgramVersionDescriptor
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)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)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)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)/CC/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)/CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(\C)/CCC=C(C)C

IUPAC InChI

InChI=1S/C54H82O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24-,42-26+,43-28+,44-30+,45-32-,46-34+,47-36+,48-38+

IUPAC InChI key

UUGXJSBPSRROMU-YJKFELPISA-N
UQ9

wwPDB Information

Atom count

140 (58 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-06-25

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned