Structure database (LMSD)

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LM IDLMPK12140004
Common NameEriosemaone C
Systematic Name(S)-2',3',6'-Trihydroxy-8-prenyl-5'-(2,4-dihydroxyphenyl)-6'',6''-
dimethylpyrano[2'',3'':7,6]flavanone
Synonyms-
Exact Mass
530.1941 (neutral)    Calculate m/z:
FormulaC31H30O8
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavanones [PK1214]
PubChem CID10459657
METABOLOMICS IDFL2F18NC0001
InChIKeyXFFLLCTVQRLAND-VWLOTQADSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C31H30O8/c1-15(2)5-7-19-29-16(9-10-31(3,4)39-29)11-21-23(34)14-25(38-30
(19)21)26-27(36)20(13-24(35)28(26)37)18-8-6-17(32)12-22(18)33/h5-6,8-13,25,32-33
,35-37H,7,14H2,1-4H3/t25-/m0/s1
SMILESC12C=C3C=CC(C)(C)OC3=C(C/C=C(/C)\C)C=1O[C@H](C1C(O)=C(O)C=C(C3C(O)=CC(O)=CC=3)C=
1O)CC2=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms39Rings5Aromatic Rings3Rotatable Bonds4
 van der Waals
Molecular Volume
489.00Topological Polar
Surface Area
140.82Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
8
 logP6.57Molar
Refractivity
146.35