Structure Database (LMSD)

Common Name
Rhodoquinone
Systematic Name
2-amino-5-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione
Synonyms
LM ID
LMPR02010047
Formula
C58H89NO3
Exact Mass
Calculate m/z
847.684244
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Quinones and hydroquinones [PR02]
Ubiquinones [PR0201]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rhodospirillum rubrum (#1085)
Alphaproteobacteria (#28211)
COENZYME Q. LXII. STRUCTURE AND SYNTHESIS OF RHODOQUINONE, A NATURAL AMINOQUINONE OF THE COENZYME Q GROUP.,
J Am Chem Soc, 1965
Pubmed ID: 14293762

String Representations

InChiKey (Click to copy)
WDVDSFZLRFLVJT-AVRCVIBKSA-N
InChi (Click to copy)
InChI=1S/C58H89NO3/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)56(60)55(59)58(62-13)57(54)61/h23,25,27,29,31,33,35,37,39,41H,14-22,24,26,28,30,32,34,36,38,40,42,59H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+
SMILES (Click to copy)
C1(N)C(=O)C(C)=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)/CC/C=C(\C)/C)C(=O)C=1OC

Other Databases

PubChem CID
6441300

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 1
Aromatic Rings
Rotatable Bonds 30
Van der Waals Molecular Volume 1000.01
Topological Polar Surface Area 69.39
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 17.17
Molar Refractivity 271.90

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Created at
18th Aug 2021
Updated at
18th Aug 2021