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Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK01000055
Common NameTrichostatin
Systematic Name-
Synonyms-
Exact Mass
302.1630 (neutral)    Calculate m/z:
FormulaC17H22N2O3
CategoryPolyketides [PK]
Main ClassLinear polyketides [PK01]
Sub Class-
PubChem CID444732
CHEBI ID46024
CAYMAN ID89730
InChIKeyRTKIYFITIVXBLE-QEQCGCAPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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SMILES
C1=CC(C(=O)[C@H](C)/C=C(\C)/C=C/C(=O)NO)=CC=C1N(C)C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings1Aromatic Rings1Rotatable Bonds6
 van der Waals
Molecular Volume
309.29Topological Polar
Surface Area
69.64Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP2.75Molar
Refractivity
86.95