Structure Database (LMSD)
Common Name
Cytochalasin J1
Systematic Name
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Cytochalasin J1
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
LIZLHKYMYYPMJW-DMFFLRLSSA-N
InChi (Click to copy)
InChI=1S/C29H39NO4/c1-18-10-9-13-22-26(32)20(3)19(2)25-23(16-21-11-7-6-8-12-21)30-27(33)29(22,25)24(31)14-15-28(4,17-18)34-5/h6-9,11-15,18-19,22-26,31-32H,3,10,16-17H2,1-2,4-5H3,(H,30,33)/b13-9+,15-14+/t18-,19+,22-,23-,24+,25-,26+,28-,29+/m0/s1
SMILES (Click to copy)
C[C@H]1C/C=C/[C@H]2[C@@H](C(=C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)N=C([C@@]23[C@@H](/C=C/[C@@](C)(C1)OC)O)O)O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Phomopsis sp.
(#1715245)
Sordariomycetes
(#147550)
Cytochalasins from an Australian Marine Sediment-Derived Phomopsis sp. (CMB-M0042F): Acid-Mediated Intramolecular Cycloadditions Enhance Chemical Diversity.,
J Org Chem, 2017
J Org Chem, 2017
Pubmed ID:
28831797
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
34
Rings
4
Aromatic Rings
1
Rotatable Bonds
3
Van der Waals Molecular Volume
477.60
Topological Polar Surface Area
78.79
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
4.97
Molar Refractivity
135.95
Admin
Created at
28th Jul 2020
Updated at
8th Feb 2021