Structure database (LMSD)

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LM IDLMPK12070024
Common NameFolinin
Systematic Name-
Synonyms-
Exact Mass
390.1831 (neutral)    Calculate m/z:
FormulaC25H26O4
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassPterocarpans [PK1207]
PubChem CID44257438
METABOLOMICS IDFLID1ANP0005
InChIKeyGIJCKIAEOVPFOW-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H26O4/c1-24(2)9-7-14-11-17-21(12-20(14)29-24)26-13-18-15-5-6-19-16(2
2(15)27-23(17)18)8-10-25(3,4)28-19/h5-6,8,10-12,18,23H,7,9,13H2,1-4H3
SMILESC12OC(C)(C)CCC1=CC1C3OC4=C5C=CC(C)(C)OC5=CC=C4C3COC=1C=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings6Aromatic Rings2Rotatable Bonds0
 van der Waals
Molecular Volume
361.78Topological Polar
Surface Area
45.20Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
4
 logP6.44Molar
Refractivity
112.77