ChEBI
  Marvin  05090808352D          

 24 27  0  0  1  0            999 V2000
    9.1653   -9.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4508  -10.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1653  -11.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8797  -10.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8797  -10.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3087  -10.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5942  -11.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5942  -12.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5942   -9.6966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4508  -10.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7363   -9.6966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3087  -10.1091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0231   -9.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7551   -8.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0348   -8.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7317  -10.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4519   -9.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4636   -8.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1605  -10.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8807   -9.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3049   -8.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8924   -8.9122    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7174   -8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1838   -8.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  1  4  1  0  0  0  0
 10  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
  9  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  9 12  1  0  0  0  0
  7  6  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  6  0  0  0
 15 13  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 17  2  0  0  0  0
 24 18  1  0  0  0  0
 24 22  1  0  0  0  0
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <ID>
CHEBI:2367

> <NAME>
abyssinone I

> <DEFINITION>
A monohydroxyflavanone that is (2S)-2',2'-dimethyl-2,3-dihydro-2'H,4H-2,6'-bichromen-4-one carrying a hydroxy substituent at position 7.

> <STAR>
3

> <SYNONYM>
Abyssinone I

> <IUPAC_NAME>
(2S)-7-hydroxy-2',2'-dimethyl-2,3-dihydro-2'H,4H-2,6'-bichromen-4-one

> <FORMULA>
C20H18O4

> <MASS>
322.35452

> <MONOISOTOPIC_MASS>
322.12051

> <CHARGE>
0

> <SMILES>
CC1(C)Oc2ccc(cc2C=C1)[C@@H]1CC(=O)c2ccc(O)cc2O1

> <INCHI>
InChI=1S/C20H18O4/c1-20(2)8-7-13-9-12(3-6-17(13)24-20)18-11-16(22)15-5-4-14(21)10-19(15)23-18/h3-10,18,21H,11H2,1-2H3/t18-/m0/s1

> <INCHIKEY>
MITHUEHYZARDCT-SFHVURJKSA-N

> <CAS_REGISTRY_NUMBER>
77263-07-1

> <REAXYS_REGISTRY_NUMBER>
7263568

> <KEGG_COMPOUND_ACCESSION>
C09318

> <KNAPSACK_ACCESSION>
C00000935

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12140050

> <PUBMED_CITATION>
21116437; 25019692

$$$$