Structure Database (LMSD)

Common Name
5-((8Z,11Z)-henicosa-8,11-dien-1-yl)resorcinol
Systematic Name
5-((8Z,11Z)-henicosa-8,11-dien-1-yl)benzene-1,3-diol
Synonyms
LM ID
LMPK15030037
Formula
C27H44O2
Exact Mass
Calculate m/z
400.33413
Status
Active
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)
XMXMFSCJKOEEJO-XVTLYKPTSA-N
InChi (Click to copy)
InChI=1S/C27H44O2/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/h10-11,13-14,22-24,28-29H,2-9,12,15-21H2,1H3/b11-10-,14-13-
SMILES (Click to copy)
C1(O)C=C(CCCCCCC/C=C\C/C=C\CCCCCCCCC)C=C(O)C=1

Other Databases

PubChem CID
126457714

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 1
Aromatic Rings 1
Rotatable Bonds 18
Van der Waals Molecular Volume 456.78
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 8.62
Molar Refractivity 126.68

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Updated at
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