Structure Database (LMSD)

Common Name
(E)-15,16-dihydrominquartynoic acid
Systematic Name
17S-hydroxy-15E-octadeca-9,11,13-triynoic acid
Synonyms
LM ID
LMFA01050569
Formula
C18H22O3
Exact Mass
Calculate m/z
286.156895
Sum Composition
FA 18:7;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

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

String Representations

InChiKey (Click to copy)
UQORHUYKZNBNLF-VOGRQWBCSA-N
InChi (Click to copy)
InChI=1S/C18H22O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h13,15,17,19H,4,6,8,10,12,14,16H2,1H3,(H,20,21)/b15-13+/t17-/m0/s1
SMILES (Click to copy)
C(CCCCCCCC#CC#CC#C/C=C/[C@@H](O)C)(=O)O

Other Databases

PubChem CID
10016854

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 325.21
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 3.04
Molar Refractivity 84.62

Admin

Created at
3rd Jun 2020
Updated at
2nd Nov 2021