Structure Database (LMSD)
Common Name
5,6,15-trihydroxy-7,9,13-Eicosatrien-11-ynoic acid
Systematic Name
5,6,15-trihydroxy-7,9,13-Eicosatrien-11-ynoic acid
Synonyms
- Acetylenic acids
LM ID
LMFA01030748
Formula
Exact Mass
Calculate m/z
350.209325
Sum Composition
Status
Active
3D model of 5,6,15-trihydroxy-7,9,13-Eicosatrien-11-ynoic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
FGNHRTMSQFGXDG-AWDXSQJBSA-N
InChi (Click to copy)
InChI=1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h5,7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b7-5+,13-9+,14-10+
SMILES (Click to copy)
C(CCCC(O)C(O)/C=C/C=C/C#C/C=C/C(O)CCCCC)(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
0
Aromatic Rings
0
Rotatable Bonds
12
Van der Waals Molecular Volume
382.67
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
3.44
Molar Refractivity
100.38
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Created at
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Updated at
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