Marvin  03131310502D          

 24 25  0  0  0  0            999 V2000
   -0.1244   -1.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -1.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1244   -0.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931   -1.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5525   -1.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -2.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073   -1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931   -2.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5525   -0.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701   -1.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701   -0.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9807   -1.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949   -1.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4124   -1.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949   -2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344   -1.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7484   -1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429   -1.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577   -1.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1581   -0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637   -0.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490   -0.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840   -0.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 17  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <ID>
CHEBI:28106

> <NAME>
isobavachalcone

> <DEFINITION>
A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4' and a prenyl group at position 3'.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:5984; CHEBI:24881

> <SYNONYM>
Isobavachalcone; 2',4,4'-trihydroxy-3'-(3-methyl-2-butenyl)chalcone

> <IUPAC_NAME>
(2E)-1-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

> <FORMULA>
C20H20O4

> <MASS>
324.37040

> <MONOISOTOPIC_MASS>
324.13616

> <CHARGE>
0

> <SMILES>
CC(C)=CCc1c(O)ccc(C(=O)\C=C\c2ccc(O)cc2)c1O

> <INCHI>
InChI=1S/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3/b11-6+

> <INCHIKEY>
DUWPGRAKHMEPCM-IZZDOVSWSA-N

> <CAS_REGISTRY_NUMBER>
20784-50-3

> <REAXYS_REGISTRY_NUMBER>
2004917

> <CHEMIDPLUS>
20784-50-3

> <KEGG_COMPOUND_ACCESSION>
C08648

> <KNAPSACK_ACCESSION>
C00002381

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12120039

> <PUBMED_CITATION>
17069433; 20160051; 20622433; 22772918; 23164691; 8759164

$$$$