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303-97-9 molecular structure
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2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E,30E)-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

ChemBase ID: 131317
Molecular Formular: C54H82O4
Molecular Mass: 795.22648
Monoisotopic Mass: 794.6213111
SMILES and InChIs

SMILES:
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
Canonical SMILES:
COC1=C(OC)C(=O)C(=C(C1=O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)C
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+
InChIKey:
UUGXJSBPSRROMU-WJNLUYJISA-N

Cite this record

CBID:131317 http://www.chembase.cn/molecule-131317.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E,30E)-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
2,3-dimethoxy-5-methyl-6-(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
IUPAC Traditional name
ubiquinone 9
2,3-dimethoxy-5-methyl-6-(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
Synonyms
Q-9
Ubiquinone-45
Ubiquinone-9
Coenzyme Q9 from Candida utilis
Coenzyme Q9
CAS Number
303-97-9
MDL Number
MFCD00056635
Beilstein Number
1900081
PubChem SID
24856685
162225595
PubChem CID
5280473

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5280473 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 15.496414  LogD (pH = 7.4) 15.496414 
Log P 15.496414  Molar Refractivity 262.8026 cm3
Polarizability 98.49532 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds 28  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
DK4786000 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Safety Statements
22-24/25 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥96.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C54H82O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 27597 external link
Other Notes
An efficient electron and proton translocator in liposome systems;1 Prevents the appearance of adriamycin®-associated cardiotoxic phenomena in mice and rabbits.2
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 27597.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Application
Coenzyme Q9 (Ubiquinone-9; Ubi-9) is a 9 isoprenyl group member of a family of ubiquinones that share a quinine chemical group but differ in the number of isoprenyl chemical subunits in their tail. The CoQ compounds are lipid soluble components of cell membranes where they perform multiple functions, such as electron and proton transport. The most well studied CoQ compound is CoQ10. CoQ9 performs similar functions to CoQ10 as the native CoQ in Caenorhabditis elegans. CoQ9 as well as other CoQ molecules may have an impact on cell life-span and these molecules are seeing increase usage in such studies.
Legal Information
Adriamycin is a registered trademark of RDF Pharmacia & Upjohn S.P.A.
Sigma Aldrich - C9888 external link
Biochem/physiol Actions
Antioxidant; component of mitochondrial membrane.
包装
Sealed ampule.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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