Structure Database (LMSD)

HO OH
Common Name
5-n-heneicosylresorcinol
Systematic Name
5-heneicosylbenzene-1,3-diol
Synonyms
LM ID
LMPK15030005
Formula
C27H48O2
Exact Mass
Calculate m/z
404.36543
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
BLHLKJLSYHEOGY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h22-24,28-29H,2-21H2,1H3
SMILES (Click to copy)
C1(O)C=C(CCCCCCCCCCCCCCCCCCCCC)C=C(O)C=1

References

Other Databases

HMDB ID
HMDB0031035
CHEBI ID
166655
PubChem CID
155461
Cayman ID
30031

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 1
Aromatic Rings 1
Rotatable Bonds 20
Van der Waals Molecular Volume 462.06
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 9.07
Molar Refractivity 126.87

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Updated at
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