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MQ8 : Summary
Code
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MQ8
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One-letter code
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X
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Molecule name
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MENAQUINONE 8
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Systematic names
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Formula
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C51 H72 O2
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Formal charge
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0
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Molecular weight
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717.116 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C2c1c(cccc1)C(=O)C(=C2C)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)C |
SMILES
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CACTVS |
3.341 |
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1=C(C(=O)c2ccccc2C1=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)C |
Canonical SMILES
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CACTVS |
3.341 |
CC(C)=CCC/C(C)=C/CCC(/C)=C/CCC(\C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CC1=C(C)C(=O)c2ccccc2C1=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1=C(C(=O)c2ccccc2C1=O)C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(\C)/CCC=C(C)CC\C=C(/C)\CCC=C(C)C |
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IUPAC InChI | InChI=1S/C51H72O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,22,24,26,28,30,32,34-36H,13-19,21,23,25,27,29,31,33,37H2,1-10H3/b39-22+,40-24+,41-26-,42-28+,43-30+,44-32+,45-36+ |
IUPAC InChI key | LXKDFTDVRVLXFY-ACMRXAIVSA-N |
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wwPDB Information |
Atom count
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125 (53 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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2000-05-18
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Last modified at
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2021-03-13
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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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