Structure Database (LMSD)

Common Name
Stellettic acid A
Systematic Name
2S-methoxy-12-methyl-octadec-17-en-5-ynoic acid
Synonyms
LM ID
LMFA02000376
Formula
C20H34O3
Exact Mass
Calculate m/z
322.250795
Sum Composition
FA 20:3;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
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)
QVPPXGQQEKCQFT-GGYWPGCISA-N
InChi (Click to copy)
InChI=1S/C20H34O3/c1-4-5-6-12-15-18(2)16-13-10-8-7-9-11-14-17-19(23-3)20(21)22/h4,18-19H,1,5-8,10,12-17H2,2-3H3,(H,21,22)/t18?,19-/m0/s1
SMILES (Click to copy)
C([C@@H](OC)CCC#CCCCCCC(C)CCCCC=C)(=O)O

Other Databases

PubChem CID
11067245

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 370.37
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.49
Molar Refractivity 96.87

Admin

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