Structure Database (LMSD)

Common Name
(Z)-Stellettic acid C
Systematic Name
12-methyloctadeca-7Z,17-dien-5-ynoic acid
Synonyms
LM ID
LMFA02000379
Formula
C19H30O2
Exact Mass
Calculate m/z
290.22458
Sum Composition
FA 19:4
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
unclassified Stelletta (#2646757)
Demospongiae (#6042)
New acetylenic acids from the marine sponge Stelletta species.,
J Nat Prod, 2003
Pubmed ID: 12662102

String Representations

InChiKey (Click to copy)
MYZUKLSBSYDRBA-VURMDHGXSA-N
InChi (Click to copy)
InChI=1S/C19H30O2/c1-3-4-5-12-15-18(2)16-13-10-8-6-7-9-11-14-17-19(20)21/h3,6,8,18H,1,4-5,10-17H2,2H3,(H,20,21)/b8-6-
SMILES (Click to copy)
C(CCCC#C/C=C\CCCC(C)CCCCC=C)(=O)O

Other Databases

PubChem CID
10469489

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 341.64
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.35
Molar Refractivity 90.08

Admin

Created at
26th Sep 2020
Updated at
1st Oct 2020