Structure Database (LMSD)
Common Name
3-decaprenyl-4-hydroxy-5-methoxybenzoic 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-hydroxy-5-methoxybenzoic acid
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of 3-decaprenyl-4-hydroxy-5-methoxybenzoic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
WCQCNOIKXGNDLX-RDSVHMIISA-N
InChi (Click to copy)
InChI=1S/C58H88O4/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58(60)61)43-56(62-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3,(H,60,61)/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+
SMILES (Click to copy)
C1C(C(=O)O)=CC(OC)=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
References
Calculated Physicochemical Properties
Heavy Atoms
62
Rings
1
Aromatic Rings
1
Rotatable Bonds
31
Van der Waals Molecular Volume
986.90
Topological Polar Surface Area
66.76
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
18.15
Molar Refractivity
271.67
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Created at
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Updated at
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