Structure Database (LMSD)

Systematic Name
Henicosa-4E,10Z,12Z,20-tetraen-1,14-diyn-3-ol
Synonyms
LM ID
LMFA05000743
Formula
C21H28O
Exact Mass
Calculate m/z
296.214015
Sum Composition
FOH 21:8
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty alcohols [FA05]

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
Pubmed ID: 15588026

String Representations

InChiKey (Click to copy)
VLYRIXDJTGTRMC-VISODLKASA-N
InChi (Click to copy)
InChI=1S/C21H28O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)4-2/h2-3,11-14,19-22H,1,5-8,15-18H2/b12-11-,14-13-,20-19+
SMILES (Click to copy)
C#CC(O)/C=C/CCCC/C=C\C=C/C#CCCCCC=C

Other Databases

PubChem CID
21777850

Calculated Physicochemical Properties

Heavy Atoms 22
Rings
Aromatic Rings
Rotatable Bonds 11
Van der Waals Molecular Volume 359.53
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 5.25
Molar Refractivity 97.68

Admin

Created at
2nd Oct 2021
Updated at
2nd Oct 2021