Structure Database (LMSD)

Systematic Name
3-Hexaprenyl-4-hydroxy-5-methoxybenzoic acid
Synonyms
LM ID
LMPR02010044
Status
Active
Exact Mass
Calculate m/z
576.41786
Formula
C38H56O4
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
YSZSVGFMAJXGMQ-FRICUITQSA-N
InChi (Click to copy)
InChI=1S/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/b29-16+,30-18+,31-20+,32-22+,33-24+
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(OC)C=1

References

Other Databases

KEGG ID
C05313
HMDB ID
HMDB0000977
CHEBI ID
16835
PubChem CID
5280776

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 1
Aromatic Rings 1
Rotatable Bonds 19
Van der Waals Molecular Volume 651.46
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 11.24
Molar Refractivity 179.71

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Updated at
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