Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12100026
Common NameTomentolide A
Systematic Name-
Synonyms-
Exact Mass
402.1467 (neutral)    Calculate m/z:
FormulaC25H22O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassNeoflavonoids [PK1210]
PubChem CID44257541
METABOLOMICS IDFLNAA9NP0005
InChIKeyJCKXVEVCXNXGQW-KGLIPLIRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H22O5/c1-13-14(2)28-24-19-17(15-8-6-5-7-9-15)12-18(26)29-22(19)16-10
-11-25(3,4)30-23(16)20(24)21(13)27/h5-14H,1-4H3/t13-,14+/m1/s1
SMILESC12OC(C)(C)C=CC=1C1OC(=O)C=C(C3C=CC=CC=3)C=1C1O[C@@H](C)[C@@H](C)C(=O)C2=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings5Aromatic Rings3Rotatable Bonds1
 van der Waals
Molecular Volume
364.11Topological Polar
Surface Area
69.88Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
5
 logP6.72Molar
Refractivity
116.38