Structure Database (LMSD)
Systematic Name
(5E,7E)-8-[(3aS,4R,5R,7aR)-4-[(1Z,3E)-5-oxo-5-(2-methyl-butylamino)-penta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]octa-5,7-dienoic acid
Synonyms
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
WBGZKELJCWPLJG-LLNDUFDVSA-N
InChi (Click to copy)
InChI=1S/C27H39NO3/c1-3-21(2)20-28-26(29)16-10-9-14-24-22(18-19-23-13-11-15-25(23)24)12-7-5-4-6-8-17-27(30)31/h4-5,7,9-10,12,14,16,18-19,21-25H,3,6,8,11,13,15,17,20H2,1-2H3,(H,28,29)(H,30,31)/b5-4+,12-7+,14-9-,16-10+/t21?,22-,23-,24-,25+/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(CC)C
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
Mar Drugs, 2021
Pubmed ID:
34564183
DOI:
10.3390/md19090521
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
2
Aromatic Rings
Rotatable Bonds
12
Van der Waals Molecular Volume
469.83
Topological Polar Surface Area
66.40
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
6.13
Molar Refractivity
127.95
Admin
Created at
18th Oct 2021
Updated at
18th Oct 2021