Structure database (LMSD)

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LM IDLMPK15030005
Common Name5-n-heneicosylresorcinol
Systematic Name5-heneicosylbenzene-1,3-diol
Synonyms-
Exact Mass
404.3654 (neutral)    Calculate m/z:
FormulaC27H48O2
CategoryPolyketides [PK]
Main ClassPhenolic lipids [PK15]
Sub ClassAlkyl resorcinols and derivatives [PK1503]
PubChem CID155461
HMDB IDHMDB0031035
InChIKeyBLHLKJLSYHEOGY-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-2
6(28)24-27(29)23-25/h22-24,28-29H,2-21H2,1H3
SMILESC1(O)C=C(CCCCCCCCCCCCCCCCCCCCC)C=C(O)C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings1Aromatic Rings1Rotatable Bonds20
 van der Waals
Molecular Volume
462.06Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP9.07Molar
Refractivity
126.87