Structure Database (LMSD)
Common Name
4Z-Aplidic acid C
Systematic Name
(E)-6-[(3aR,4R,5R,7aS)-4-[(1Z,3E)-5-oxo-5-(2-phenylethylamino)penta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hex-5-enoic acid
Synonyms
LM ID
LMFA08020361
Formula
Exact Mass
Calculate m/z
433.261694
Sum Composition
Status
Active
3D model of 4Z-Aplidic acid C
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)
FAGHADWDEDDYSS-ZHQCAPMKSA-N
InChi (Click to copy)
InChI=1S/C28H35NO3/c30-27(29-21-20-22-10-3-1-4-11-22)16-8-7-14-25-23(12-5-2-6-17-28(31)32)18-19-24-13-9-15-26(24)25/h1,3-5,7-8,10-12,14,16,18-19,23-26H,2,6,9,13,15,17,20-21H2,(H,29,30)(H,31,32)/b12-5+,14-7-,16-8+/t23-,24+,25+,26-/m1/s1
SMILES (Click to copy)
[C@@]12([H])CCC[C@@]1([H])C=C[C@@H](/C=C/CCCC(=O)O)[C@@H]2/C=C\C=C\C(=O)NCCC1=CC=CC=C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
unclassified Aplidium
(#2621823)
Ascidiacea
(#7713)
Bicyclic alpha,omega-dicarboxylic acid derivatives from a colonial tunicate of the family Polyclinidae.,
Bioorg Med Chem Lett, 2009
Bioorg Med Chem Lett, 2009
Pubmed ID:
19783438
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
3
Aromatic Rings
1
Rotatable Bonds
11
Van der Waals Molecular Volume
458.59
Topological Polar Surface Area
66.40
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
5.77
Molar Refractivity
129.50
Admin
Created at
10th Oct 2021
Updated at
18th Oct 2021