Structure Database (LMSD)
Systematic Name
(5E,7E)-8-[(3aR,4R,5R,7aS)-4-[(1Z,3E)-5-hydroxy-5-oxopenta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]octa-5,7-dienoic acid
Synonyms
LM ID
LMFA04000101
Formula
Exact Mass
Calculate m/z
356.19876
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
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)
DWKDLOUEMDDTEN-MVQDZDRVSA-N
InChi (Click to copy)
InChI=1S/C22H28O4/c23-21(24)13-5-3-1-2-4-9-17-15-16-18-10-8-12-20(18)19(17)11-6-7-14-22(25)26/h1-2,4,6-7,9,11,14-20H,3,5,8,10,12-13H2,(H,23,24)(H,25,26)/b2-1+,9-4+,11-6-,14-7+/t17-,18+,19-,20-/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)O
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
26
Rings
2
Aromatic Rings
Rotatable Bonds
9
Van der Waals Molecular Volume
381.12
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
4.77
Molar Refractivity
102.63
Admin
Created at
18th Oct 2021
Updated at
18th Oct 2021