Structure Database (LMSD)

Common Name
(Z)-Stellettic acid B
Systematic Name
2S-methoxy-12-methyloctadeca-7Z,17-dien-5-ynoic acid
Synonyms
LM ID
LMFA02000377
Formula
C20H32O3
Exact Mass
Calculate m/z
320.235145
Sum Composition
FA 20:4;O
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 the marine sponge Stelletta species.,
J Nat Prod, 2003
Pubmed ID: 12662102

String Representations

InChiKey (Click to copy)
KHBWVVURFCWYNT-YAALGORWSA-N
InChi (Click to copy)
InChI=1S/C20H32O3/c1-4-5-6-12-15-18(2)16-13-10-8-7-9-11-14-17-19(23-3)20(21)22/h4,7-8,18-19H,1,5-6,10,12-17H2,2-3H3,(H,21,22)/b8-7-/t18?,19-/m0/s1
SMILES (Click to copy)
C([C@@H](OC)CCC#C/C=C\CCCC(C)CCCCC=C)(=O)O

Other Databases

PubChem CID
10914199

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 367.73
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.26
Molar Refractivity 96.77

Admin

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