Structure Database (LMSD)

Common Name
3-demethylubiquinone-9
Systematic Name
2-hydroxy-3-methoxy-6-methyl-5-[(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
Synonyms
  • 3-Demethylubiquinone-9
LM ID
LMPR02010036
Formula
C53H80O4
Exact Mass
Calculate m/z
780.60566
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
YFPCPZJYSKOLNK-NSCWJZNLSA-N
InChi (Click to copy)
InChI=1S/C53H80O4/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)50(54)52(56)53(57-12)51(49)55/h21,23,25,27,29,31,33,35,37,56H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+
SMILES (Click to copy)
C1(C(C(OC)=C(O)C(=O)C=1C)=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/C)\C)\C

Other Databases

KEGG ID
C03226
HMDB ID
HMDB0060370
CHEBI ID
18238
PubChem CID
11953820

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 1
Aromatic Rings 0
Rotatable Bonds 27
Van der Waals Molecular Volume 913.94
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 16.04
Molar Refractivity 247.35

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Created at
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Updated at
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