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
Classification
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
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
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