Structure Database (LMSD)
Common Name
clavulolactone III
Systematic Name
9-oxo-12S-acetoxy-5E,7Z,10Z,14Z-prostatetraenoic acid-1,4R-lactone-cylco[8,12]
Synonyms
LM ID
LMFA03120017
Formula
Exact Mass
Calculate m/z
372.193675
Sum Composition
Status
Active
3D model of clavulolactone III
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)
HSBZTFDKHKMFDC-PLWPPGCESA-N
InChi (Click to copy)
InChI=1S/C22H28O5/c1-3-4-5-6-7-8-15-22(27-17(2)23)16-14-20(24)19(22)11-9-10-18-12-13-21(25)26-18/h7-11,14,16,18H,3-6,12-13,15H2,1-2H3/b8-7-,10-9+,19-11+/t18-,22-/m0/s1
SMILES (Click to copy)
[C@]1(OC(=O)C)(C/C=C\CCCCC)C=CC(=O)/C/1=C\C=C\[C@@H]1OC(=O)CC1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Clavularia viridis
(#153213)
Anthozoa
(#6101)
Clavulolactones, New Marine Prostanoids with a γ-Lactonic Moiety in the α-Side-Chain from the Okinawan Soft Coral, Clavularia viridis,
J Nat Prod, 1995
J Nat Prod, 1995
DOI:
10.1021/np50119a025
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
2
Aromatic Rings
0
Rotatable Bonds
10
Van der Waals Molecular Volume
389.91
Topological Polar Surface Area
71.74
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
5
logP
4.71
Molar Refractivity
103.90
Admin
Created at
-
Updated at
3rd Jun 2021