Structure Database (LMSD)

Systematic Name
3-Hexaprenyl-4-hydroxybenzoic acid
Synonyms
LM ID
LMPR02010045
Status
Active
Exact Mass
Calculate m/z
546.407295
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

References

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID

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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