Marvin  02111316232D          

 31 33  0  0  1  0            999 V2000
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2 11  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  8 12  1  6  0  0  0
  7  9  2  0  0  0  0
 19  9  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 14 15  1  0  0  0  0
 24 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 31 20  1  0  0  0  0
 31 22  1  1  0  0  0
 22 21  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 31 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  2  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <ID>
CHEBI:50209

> <NAME>
sophoraflavanone G

> <DEFINITION>
A tetrahydroxyflavanone having a structure of naringenin bearing an additional hydroxyl substituent at position 2' as well as a (2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl (lavandulyl) substituent at position 8'.

> <STAR>
3

> <SYNONYM>
vexibinol; sophoraflavanone G; (2S)-5,7,2',4'-tetrahydroxy-8-lavandulylflavanone

> <IUPAC_NAME>
(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-2,3-dihydro-4H-chromen-4-one

> <FORMULA>
C25H28O6

> <MASS>
424.48620

> <MONOISOTOPIC_MASS>
424.18859

> <CHARGE>
0

> <SMILES>
CC(=C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O

> <INCHI>
InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,23,26-29H,3,6,9,12H2,1-2,4H3/t15-,23+/m1/s1

> <INCHIKEY>
XRYVAQQLDYTHCL-CMJOXMDJSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
8594725

> <CAS_REGISTRY_NUMBER>
97938-30-2

> <REAXYS_REGISTRY_NUMBER>
8594725

> <CHEMIDPLUS>
97938-30-2

> <KEGG_COMPOUND_ACCESSION>
C18053

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12140467

> <METACYC_ACCESSION>
CPD-9441

> <WIKIPEDIA_ACCESSION>
Sophoraflavanone_G

> <PUBMED_CITATION>
10839220; 10843587; 17137127

$$$$