Structure Database (LMSD)

Common Name
3-decaprenyl-4,5-dihydroxybenzoic acid
Systematic Name
3-[(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-decaen-1-yl]-4,5-dihydroxybenzoic acid
Synonyms
LM ID
LMPR02010034
Formula
C57H86O4
Exact Mass
Calculate m/z
834.65261
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)
HGWUGDIATLOPBN-BHZQGFRMSA-N
InChi (Click to copy)
InChI=1S/C57H86O4/c1-43(2)21-12-22-44(3)23-13-24-45(4)25-14-26-46(5)27-15-28-47(6)29-16-30-48(7)31-17-32-49(8)33-18-34-50(9)35-19-36-51(10)37-20-38-52(11)39-40-53-41-54(57(60)61)42-55(58)56(53)59/h21,23,25,27,29,31,33,35,37,39,41-42,58-59H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,60,61)/b44-23+,45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+
SMILES (Click to copy)
C1C(C(=O)O)=CC(O)=C(O)C=1C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/C)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C

Other Databases

HMDB ID
HMDB0060249
CHEBI ID
50775
PubChem CID
25010746

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 1
Aromatic Rings 1
Rotatable Bonds 30
Van der Waals Molecular Volume 969.60
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 17.84
Molar Refractivity 266.78

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Updated at
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