Structure database (LMSD)

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LM IDLMPK15030038
Common Name5-((3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaen-1-yl)resorcinol
Systematic Name5-((3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaen-1-yl)benzene-1,3-diol
Synonyms-
Exact Mass
392.2715 (neutral)    Calculate m/z:
FormulaC27H36O2
CategoryPolyketides [PK]
Main ClassPhenolic lipids [PK15]
Sub ClassAlkyl resorcinols and derivatives [PK1503]
PubChem CID15719521
InChIKeyQWMMZXHJINOJSZ-KUBAVDMBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI1S/C27H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)2
4-27(29)23-25/h3-4,6-7,9-10,12-13,15-16,18-19,22-24,28-29H,2,5,8,11,14,17,20-21H
2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
SMILESC1(O)C=C(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)C=C(O)C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings1Aromatic Rings1Rotatable Bonds14
 van der Waals
Molecular Volume
446.22Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP7.73Molar
Refractivity
126.31