Structure Database (LMSD)

OH OH O HO
Common Name
Systematic Name
3-Hexaprenyl-4,5-dihydroxybenzoic acid
Synonyms
LM ID
LMPR02010043
Formula
C37H54O4
Exact Mass
Calculate m/z
562.40221
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
VEPICJBQCOUQPI-IRVXXIIISA-N
InChi (Click to copy)
InChI=1S/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/b28-15+,29-17+,30-19+,31-21+,32-23+
SMILES (Click to copy)
OC(=O)C1C=C(C/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(O)=C(O)C=1

References

Other Databases

KEGG ID
C05200
HMDB ID
HMDB0001063
CHEBI ID
18081
PubChem CID
5280760

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 1
Aromatic Rings 1
Rotatable Bonds 18
Van der Waals Molecular Volume 634.16
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 10.94
Molar Refractivity 174.82

Admin

Created at
-
Updated at
-