Structure Database (LMSD)
Common Name
Physagulin J
Systematic Name
15α-acetoxy-5α,6β,14β,trihydroxy-1-oxo-witha2,24-dien-26,22-olide
Synonyms
LM ID
LMST01160047
Formula
Exact Mass
Calculate m/z
530.28797
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of Physagulin J
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)
LPLXJRLTDNXTSA-LYDDYJSBSA-N
InChi (Click to copy)
InChI=1S/C30H42O8/c1-15-12-22(38-26(34)16(15)2)17(3)20-14-25(37-18(4)31)30(36)21-13-24(33)29(35)10-7-8-23(32)28(29,6)19(21)9-11-27(20,30)5/h7-8,17,19-22,24-25,33,35-36H,9-14H2,1-6H3/t17-,19-,20+,21+,22+,24+,25-,27+,28-,29-,30+/m0/s1
SMILES (Click to copy)
[C@]12(C[C@@H](O)[C@@]3(O)CC=CC(=O)[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])[C@H]3CC(C)=C(C)C(=O)O3)C[C@H](OC(=O)C)[C@]21O)[H]
References
Calculated Physicochemical Properties
Heavy Atoms
38
Rings
5
Aromatic Rings
Rotatable Bonds
4
Van der Waals Molecular Volume
522.88
Topological Polar Surface Area
132.43
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
8
logP
4.45
Molar Refractivity
139.97
Admin
Created at
28th Sep 2021
Updated at
28th Sep 2021