Structure database (LMSD)

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LM IDLMPK11000008
Common NameCytochalasin J1
Systematic Name-
Synonyms-
Exact Mass
465.2879 (neutral)    Calculate m/z:
FormulaC29H39NO4
CategoryPolyketides [PK]
Main ClassCytochalasins [PK11]
Sub Class-
PubChem CID-
InChIKeyLIZLHKYMYYPMJW-DMFFLRLSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
[C@@H]1(C)C(=C)[C@@H](O)[C@]2([H])C=CC[C@H](C)C[C@@](C)(OC)C=C[C@@H](O)[C@@]32C(=O)N[C@@H](CC2C=CC=CC=2)[C@]13[H]
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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 Atoms34Rings4Aromatic Rings1Rotatable Bonds3
 van der Waals
Molecular Volume
477.60Topological Polar
Surface Area
78.79Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP4.97Molar
Refractivity
135.95