Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR02010035
Common Name3-decaprenyl-4-hydroxy-5-methoxybenzoic acid
Systematic Name3-[(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-
Exact Mass
848.6683 (neutral)    Calculate m/z:
FormulaC58H88O4
CategoryPrenol Lipids [PR]
Main ClassQuinones and hydroquinones [PR02]
Sub ClassUbiquinones [PR0201]
PubChem CID25010743
HMDB IDHMDB0060252
CHEBI ID50776
InChIKeyWCQCNOIKXGNDLX-RDSVHMIISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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+
SMILESC1C(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
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms62Rings1Aromatic Rings1Rotatable Bonds31
 van der Waals
Molecular Volume
986.90Topological Polar
Surface Area
66.76Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP18.15Molar
Refractivity
271.67