Structure database (LMSD)

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LM IDLMPK11000006
Common NameLongichalasin B
Systematic Name-
Synonyms-
Exact Mass
475.2723 (neutral)    Calculate m/z:
FormulaC30H37NO4
CategoryPolyketides [PK]
Main ClassCytochalasins [PK11]
Sub Class-
PubChem CID-
InChIKeyGGQJVEJLGIJFPD-AONOITRRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H37NO4/c1-18-10-9-13-24-28(33)21(4)20(3)27-25(17-23-11-7-6-8-12-23)31-29(34)30(24,27)26(35-22(5)32)15-14-19(2)16-18/h6-9,11-16,18,20,24-28,33H,4,10,17H2,1-3,5H3,(H,31,34)/b13-9+,15-14+,19-16-/t18-,20+,24-,25-,26-,27-,28+,30+/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)C=C[C@H](OC(C)=O)[C@@]32C(=O)N[C@@H](CC2C=CC=CC=2)[C@]13[H]
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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 Atoms35Rings4Aromatic Rings1Rotatable Bonds4
 van der Waals
Molecular Volume
489.62Topological Polar
Surface Area
75.63Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP5.40Molar
Refractivity
138.71