Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12070049
Common NameNitiducarpin
Systematic Name-
Synonyms-
Exact Mass
418.1780 (neutral)    Calculate m/z:
FormulaC26H26O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassPterocarpans [PK1207]
PubChem CID630656
METABOLOMICS IDFLID1CNP0005
InChIKeyBRJDSJJWJLKHSZ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C26H26O5/c1-15(2)5-4-9-26(3)10-8-16-20(31-26)7-6-17-24(16)27-13-19-18-1
1-22-23(29-14-28-22)12-21(18)30-25(17)19/h5-8,10-12,19,25H,4,9,13-14H2,1-3H3
SMILESC12OC(CC/C=C(\C)/C)(C)C=CC=1C1OCC3C4=CC5OCOC=5C=C4OC3C=1C=C2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings6Aromatic Rings2Rotatable Bonds3
 van der Waals
Molecular Volume
385.23Topological Polar
Surface Area
56.50Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP6.51Molar
Refractivity
118.35