Structure Database (LMSD)

Systematic Name
(5E,7E)-8-[(3aS,4R,5R,7aR)-4-[(1Z,3E)-5-oxo-5-(isobutylamino)-penta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]octa-5,7-dienoic acid
Synonyms
LM ID
LMFA08020362
Formula
C26H37NO3
Exact Mass
Calculate m/z
411.277344
Sum Composition
NA 26:8;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty amides [FA08]
N-acyl amines [FA0802]
Fatty Acids and Conjugates [FA01]
Dicarboxylic acids [FA0117]
Unsaturated fatty acids [FA0103]
Carbocyclic fatty acids [FA0114]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Didemnum sp. (#107395)
Ascidiacea (#7713)
Antibacterial Bicyclic Fatty Acids from a Korean Colonial Tunicate Didemnum sp.,
Mar Drugs, 2021
Pubmed ID: 34564183

String Representations

InChiKey (Click to copy)
HTQZOGVFFXUYST-NQIATJPLSA-N
InChi (Click to copy)
InChI=1S/C26H37NO3/c1-20(2)19-27-25(28)15-9-8-13-23-21(17-18-22-12-10-14-24(22)23)11-6-4-3-5-7-16-26(29)30/h3-4,6,8-9,11,13,15,17-18,20-24H,5,7,10,12,14,16,19H2,1-2H3,(H,27,28)(H,29,30)/b4-3+,11-6+,13-8-,15-9+/t21-,22-,23-,24+/m1/s1
SMILES (Click to copy)
C(/C=C/C=C\[C@H]1[C@@]2([H])CCC[C@]2([H])C=C[C@H]1/C=C/C=C/CCCC(=O)O)(=O)NCC(C)C

Other Databases

PubChem CID
171118622

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 2
Aromatic Rings
Rotatable Bonds 11
Van der Waals Molecular Volume 452.53
Topological Polar Surface Area 66.40
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 5.74
Molar Refractivity 123.34

Admin

Created at
18th Oct 2021
Updated at
18th Oct 2021