Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK11000012
Common NameCytochalasin J
Systematic Name-
Synonyms-
Exact Mass
451.2723 (neutral)    Calculate m/z:
FormulaC28H37NO4
CategoryPolyketides [PK]
Main ClassCytochalasins [PK11]
Sub Class-
PubChem CID13892278
InChIKeyUKQNIEMKORIOQM-RPSWBRMKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H37NO4/c1-17-9-8-12-21-25(31)19(3)18(2)24-22(15-20-10-6-5-7-11-20)29-26(32)28(21,24)23(30)13-14-27(4,33)16-17/h5-8,10-14,17-18,21-25,30-31,33H,3,9,15-16H2,1-2,4H3,(H,29,32)/b12-8+,14-13+/t17-,18+,21-,22-,23+,24-,25+,27-,28+/m0/s1
Click to highlight InChI
SMILES
[C@@H]1(C)C(=C)[C@@H](O)[C@]2([H])C=CC[C@H](C)C[C@](O)(C)C=C[C@@H](O)[C@@]32C(=O)N[C@@H](CC2C=CC=CC=2)[C@]13[H]
Click to highlight SMILES
StatusActive
ReferencesCytochalasins from an Australian Marine Sediment-Derived Phomopsis sp. (CMB-M0042F): Acid-Mediated Intramolecular Cycloadditions Enhance Chemical Diversity
J. Org. Chem
DOI: 10.1021/acs.joc.7b01793
PMID: 28831797
Calculated physicochemical properties (?):
 Heavy Atoms33Rings4Aromatic Rings1Rotatable Bonds2
 van der Waals
Molecular Volume
460.30Topological Polar
Surface Area
89.79Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP4.31Molar
Refractivity
131.16