Structure Database (LMSD)

OH OH
Common Name
3-(8Z-pentadecenyl)-catechol
Systematic Name
(Z)-3-(pentadec-8-en-1-yl)benzene-1,2-diol
Synonyms
  • (15:1)-urushiol
LM ID
LMPK15020002
Formula
C21H34O2
Exact Mass
Calculate m/z
318.25588
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Phenolic lipids [PK15]
Alkyl catechols and derivatives [PK1502]

String Representations

InChiKey (Click to copy)
GWOCLAPCXDOJRL-FPLPWBNLSA-N
InChi (Click to copy)
InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h7-8,15,17-18,22-23H,2-6,9-14,16H2,1H3/b8-7-
SMILES (Click to copy)
C1C=C(CCCCCCC/C=C\CCCCCC)C(O)=C(O)C=1

References

Other Databases

PubChem CID
12444627

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 1
Rotatable Bonds 13
Van der Waals Molecular Volume 355.62
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 6.51
Molar Refractivity 99.08

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Updated at
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