Structure Database (LMSD)

Systematic Name
3-Hexaprenyl-4-hydroxybenzoic acid
Synonyms
LM ID
LMPR02010045
Formula
C37H54O3
Exact Mass
Calculate m/z
546.407295
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)
LKMQQQABIGIHGL-LAAQXVIISA-N
InChi (Click to copy)
InChI=1S/C37H54O3/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37(39)40)25-26-36(34)38/h13,15,17,19,21,23,25-27,38H,8-12,14,16,18,20,22,24H2,1-7H3,(H,39,40)/b29-15+,30-17+,31-19+,32-21+,33-23+
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)=CC=1

Other Databases

KEGG ID
C13425
HMDB ID
HMDB0006816
CHEBI ID
31116
PubChem CID
11954011

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 1
Aromatic Rings 1
Rotatable Bonds 18
Van der Waals Molecular Volume 625.37
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 11.23
Molar Refractivity 173.16

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Created at
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Updated at
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