Structure database (LMSD)

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MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMPK15020004
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	-
Exact Mass	314.2246 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C21H30O2
Category	Polyketides [PK]
Main Class	Phenolic lipids [PK15]
Sub Class	Alkyl catechols and derivatives [PK1502]
PubChem CID	71587307
InChIKey	IYROWZYPEIMDDN-XTUOKWOTSA-N  Show lipids differing only in stereochemistry/bond geometry
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	C1C=C(CCCCCCC/C=C\C/C=C/C=C\C)C(O)=C(O)C=1
Status	Active
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