Structure Database (LMSD)

Common Name
13S-hydroxy-11E-octadec-9-ynoic acid
Systematic Name
13S-hydroxy-11E-octadec-9-ynoic acid
Synonyms
  • 13S-hydroxy-11E-octadec-9-ynoate
LM ID
LMFA02000358
Formula
C18H30O3
Exact Mass
Calculate m/z
294.219495
Sum Composition
FA 18:3;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Other Octadecanoids [FA0200]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pseudanabaena sp. (#1153)
Cyanophyceae (#3028117)
Stereochemical Study of Puna'auic Acid, an Allenic Fatty Acid from the Eastern Indo-Pacific Cyanobacterium Pseudanabaena sp.,
Org Lett, 2018
Pubmed ID: 29595272

String Representations

InChiKey (Click to copy)
FYPCNVCBWHQKJO-VMEIHUARSA-N
InChi (Click to copy)
InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b15-12+/t17-/m0/s1
SMILES (Click to copy)
C(CCCCCCCC#C/C=C/[C@@H](O)CCCCC)(=O)O

Other Databases

PubChem CID
10870132

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 335.77
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 4.59
Molar Refractivity 87.53

Admin

Created at
31st Mar 2020
Updated at
17th Jun 2020