Structure Database (LMSD)
Common Name
4R,12S-dihydroxy-9-oxo-5E,7Z,10Z,14Z-prostatetraenoic acid-cyclo[8,12]
Systematic Name
4R,12S-dihydroxy-9-oxo-5E,7Z,10Z,14Z-prostatetraenoic acid-cyclo[8,12]
Synonyms
LM ID
LMFA03120020
Formula
Exact Mass
Calculate m/z
348.193675
Sum Composition
Status
Active
3D model of 4R,12S-dihydroxy-9-oxo-5E,7Z,10Z,14Z-prostatetraenoic acid-cyclo[8,12]
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)
MEOINZQEJRNAIG-PBMUXNFTSA-N
InChi (Click to copy)
InChI=1S/C20H28O5/c1-2-3-4-5-6-7-14-20(25)15-13-18(22)17(20)10-8-9-16(21)11-12-19(23)24/h6-10,13,15-16,21,25H,2-5,11-12,14H2,1H3,(H,23,24)/b7-6-,9-8+,17-10+/t16-,20-/m0/s1
SMILES (Click to copy)
[C@]1(O)(C/C=C\CCCCC)C=CC(=O)/C/1=C\C=C\[C@H](O)CCC(=O)O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Clavularia viridis
(#153213)
Anthozoa
(#6101)
New Marine Prostanoid Carboxylate Salts from the Okinawan Soft Coral Clavularia viridis,
J Nat Prod, 1996
J Nat Prod, 1996
DOI:
10.1021/np9603481
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
1
Aromatic Rings
0
Rotatable Bonds
11
Van der Waals Molecular Volume
370.31
Topological Polar Surface Area
94.83
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
3.66
Molar Refractivity
98.12
Admin
Created at
-
Updated at
8th Feb 2024