Structure database (LMSD)

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LM IDLMPK15030007
Common Name5-n-pentacosylresorcinol
Systematic Name5-pentacosylbenzene-1,3-diol
Synonyms-
Exact Mass
460.4280 (neutral)    Calculate m/z:
FormulaC31H56O2
CategoryPolyketides [PK]
Main ClassPhenolic lipids [PK15]
Sub ClassAlkyl resorcinols and derivatives [PK1503]
PubChem CID155463
HMDB IDHMDB0038485
InChIKeyGDJMJAKVVSGNLA-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C31H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-2
4-25-29-26-30(32)28-31(33)27-29/h26-28,32-33H,2-25H2,1H3
SMILESC1(O)C=C(CCCCCCCCCCCCCCCCCCCCCCCCC)C=C(O)C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings1Aromatic Rings1Rotatable Bonds24
 van der Waals
Molecular Volume
531.26Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP10.63Molar
Refractivity
145.34