Structure Database (LMSD)

Common Name
5-((3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaen-1-yl)resorcinol
Systematic Name
5-((3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaen-1-yl)benzene-1,3-diol
Synonyms
LM ID
LMPK15030038
Formula
C27H36O2
Exact Mass
Calculate m/z
392.27153
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
QWMMZXHJINOJSZ-KUBAVDMBSA-N
InChi (Click to copy)
1S/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)24-27(29)23-25/h3-4,6-7,9-10,12-13,15-16,18-19,22-24,28-29H,2,5,8,11,14,17,20-21H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
SMILES (Click to copy)
C1(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

Other Databases

CHEBI ID
185552
PubChem CID
15719521

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 1
Aromatic Rings 1
Rotatable Bonds 14
Van der Waals Molecular Volume 446.22
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.73
Molar Refractivity 126.31

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Updated at
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