Structure Database (LMSD)

Common Name
3-((8Z,11E,13Z)-pentadeca-8,11,13-trien-1-yl)catechol
Systematic Name
3-((8Z,11E,13Z)-pentadeca-8,11,13-trien-1-yl)benzene-1,2-diol
Synonyms
LM ID
LMPK15020004
Formula
C21H30O2
Exact Mass
Calculate m/z
314.22458
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
IYROWZYPEIMDDN-XTUOKWOTSA-N
InChi (Click to copy)
InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h2-5,7-8,15,17-18,22-23H,6,9-14,16H2,1H3/b3-2-,5-4+,8-7-
SMILES (Click to copy)
C1C=C(CCCCCCC/C=C\C/C=C/C=C\C)C(O)=C(O)C=1

Other Databases

PubChem CID
71587307

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 1
Rotatable Bonds 11
Van der Waals Molecular Volume 350.34
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 6.06
Molar Refractivity 98.89

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Updated at
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