Structure Database (LMSD)

HO OH
Common Name
5-n-pentacosylresorcinol
Systematic Name
5-pentacosylbenzene-1,3-diol
Synonyms
LM ID
LMPK15030007
Formula
C31H56O2
Exact Mass
Calculate m/z
460.42803
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Phenolic lipids [PK15]
Alkyl resorcinols and derivatives [PK1503]

String Representations

InChiKey (Click to copy)
GDJMJAKVVSGNLA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C31H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(32)28-31(33)27-29/h26-28,32-33H,2-25H2,1H3
SMILES (Click to copy)
C1(O)C=C(CCCCCCCCCCCCCCCCCCCCCCCCC)C=C(O)C=1

References

Other Databases

HMDB ID
HMDB0038485
PubChem CID
155463

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 1
Aromatic Rings 1
Rotatable Bonds 24
Van der Waals Molecular Volume 531.26
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 10.63
Molar Refractivity 145.34

Admin

Created at
-
Updated at
-