Structure Database (LMSD)

Systematic Name
12-methyl-17-octadecene-5-ynoic acid
Synonyms
LM ID
LMFA02000380
Formula
C19H32O2
Exact Mass
Calculate m/z
292.24023
Sum Composition
FA 19:3
Status
Active
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
unclassified Stelletta (#2646757)
Demospongiae (#6042)
New acetylenic acids from a sponge of the genus Stelletta.,
J Nat Prod, 2003
Pubmed ID: 12713419

String Representations

InChiKey (Click to copy)
QDFJJLKEXYAXFA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H32O2/c1-3-4-5-12-15-18(2)16-13-10-8-6-7-9-11-14-17-19(20)21/h3,18H,1,4-6,8,10-17H2,2H3,(H,20,21)
SMILES (Click to copy)
C(O)(CCCC#CCCCCCC(C)CCCCC=C)=O

Other Databases

PubChem CID
10017236

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 344.28
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.58
Molar Refractivity 90.18

Admin

Created at
28th Sep 2020
Updated at
28th Sep 2020