Structure Database (LMSD)
Systematic Name
Henicosa-10Z,12Z,20-trien-1,14-diyn-3,19-diol
Synonyms
LM ID
LMFA05000746
Formula
Exact Mass
Calculate m/z
314.22458
Sum Composition
Status
Curated
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
unclassified Polyclinum
(#2634400)
Ascidiacea
(#7713)
Unusual C21 linear polyacetylenic alcohols from an Atlantic ascidian.,
Lipids, 2004
Lipids, 2004
Pubmed ID:
15588026
String Representations
InChiKey (Click to copy)
ZBYBSIUFGLWXSW-LZWBOMALSA-N
InChi (Click to copy)
InChI=1S/C21H30O2/c1-3-20(22)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21(23)4-2/h1,4-7,9,20-23H,2,8,10,12,14-19H2/b6-5-,9-7-
SMILES (Click to copy)
C#CC(O)CCCCCC/C=C\C=C/C#CCCCC(O)C=C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
Aromatic Rings
Rotatable Bonds
12
Van der Waals Molecular Volume
370.96
Topological Polar Surface Area
40.46
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
2
logP
4.73
Molar Refractivity
99.68
Admin
Created at
2nd Oct 2021
Updated at
2nd Oct 2021