Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12070014
Common NameDolichin A
Systematic Name-
Synonyms-
Exact Mass
340.1311 (neutral)    Calculate m/z:
FormulaC20H20O5
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassPterocarpans [PK1207]
PubChem CID44257432
METABOLOMICS IDFLID1ANI0004
InChIKeyLRCYZCCKRIVTHN-RYZJOYRSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H20O5/c1-10(2)17(23)8-14-16(22)6-5-12-15-9-24-18-7-11(21)3-4-13(18)2
0(15)25-19(12)14/h3-7,15,17,20-23H,1,8-9H2,2H3/t15?,17-,20?/m1/s1
SMILESC1(O)C=CC2C3OC4=C(C[C@@H](O)C(C)=C)C(O)=CC=C4C3COC=2C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings4Aromatic Rings2Rotatable Bonds3
 van der Waals
Molecular Volume
308.79Topological Polar
Surface Area
83.29Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP3.76Molar
Refractivity
93.35