Structure Database (LMSD)

HO OH O OH
Common Name
18-hydroxyminquartynoic acid
Systematic Name
17S,18-dihydroxyoctadecatetra-9,11,13,15-ynoic acid
Synonyms
LM ID
LMFA01050568
Formula
C18H20O4
Exact Mass
Calculate m/z
300.13616
Sum Composition
FA 18:8;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
HDRUWFRNPPKRDB-QGZVFWFLSA-N
InChi (Click to copy)
InChI=1S/C18H20O4/c19-16-17(20)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18(21)22/h17,19-20H,3,5,7,9,11,13,15-16H2,(H,21,22)/t17-/m1/s1
SMILES (Click to copy)
C(CCCCCCCC#CC#CC#CC#C[C@@H](O)CO)(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ochanostachys amentacea (#397394)
Magnoliopsida (#3398)
Cytotoxic polyacetylenes from the twigs of Ochanostachys amentacea.,
J Nat Prod, 2001
Pubmed ID: 11430012

Other Databases

PubChem CID
10447521

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 331.36
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 1.74
Molar Refractivity 85.15

Admin

Created at
3rd Jun 2020
Updated at
4th Feb 2021