Structure Database (LMSD)

Common Name
Cytochalasin J1
Systematic Name
Synonyms
LM ID
LMPK11000008
Formula
C29H39NO4
Exact Mass
Calculate m/z
465.287909
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Cytochalasins [PK11]

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
Pubmed ID: 28831797

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

Other Databases

PubChem CID
171120004

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