Structure database (LMSD)

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LM IDLMPK11000004
Common NameLongichalasin A
Systematic Name-
Synonyms-
Exact Mass
431.2460 (neutral)    Calculate m/z:
FormulaC28H33NO3
CategoryPolyketides [PK]
Main ClassCytochalasins [PK11]
Sub Class-
PubChem CID-
InChIKeyKQJMIGIIKJNGAI-WSLQEYCOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H33NO3/c1-14-10-15(2)19-13-22(30)28-24(20(29-27(28)31)12-18-8-6-5-7-9-18)16(3)17(4)26-25(28)23(19)21(11-14)32-26/h5-10,14,16,19-21,23-26H,4,11-13H2,1-3H3,(H,29,31)/t14-,16-,19+,20+,21-,23?,24+,25+,26-,28-/m1/s1
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SMILES
[C@@H]1(C)C(=C)[C@H]2O[C@]3([H])C[C@H](C)C=C(C)[C@]4([H])CC(=O)[C@]5(C(=O)N[C@@H](CC6C=CC=CC=6)[C@]15[H])[C@@]2([H])C43
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StatusActive
ReferencesBioactive Metabolites from the Deep-Sea-Derived Fungus Diaporthe longicolla FS429
Mar. Drugs. 2020
DOI: 10.3390/md18080381
PMID: 32717916
Calculated physicochemical properties (?):
 Heavy Atoms32Rings6Aromatic Rings1Rotatable Bonds2
 van der Waals
Molecular Volume
426.79Topological Polar
Surface Area
57.47Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP4.97Molar
Refractivity
124.13