ChEBI
  Marvin  05090808412D          

 30 32  0  0  1  0            999 V2000
    9.2048  -12.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4903  -13.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9192  -13.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9192  -13.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3482  -13.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6337  -14.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6337  -15.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6337  -12.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4903  -13.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7758  -12.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2048  -14.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2048  -15.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3482  -13.0465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0626  -12.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0626  -11.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7771  -13.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7771  -11.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7771  -10.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4916  -12.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2060  -13.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2060  -13.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9205  -15.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9205  -14.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6350  -13.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4916  -10.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7771   -8.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4916   -9.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2060   -8.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4916  -11.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2060  -11.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1  3  1  0  0  0  0
  9  2  1  0  0  0  0
  2 11  2  0  0  0  0
 11  4  1  0  0  0  0
  8  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  8 13  1  0  0  0  0
  6  5  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  6  0  0  0
 15 14  2  0  0  0  0
 14 16  1  0  0  0  0
 17 15  1  0  0  0  0
 17 29  2  0  0  0  0
 16 19  2  0  0  0  0
 19 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 27  2  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <ID>
CHEBI:2368

> <NAME>
abyssinone V

> <DEFINITION>
A trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 7 and 4' and prenyl groups at positions 3' and 5' respectively.

> <STAR>
3

> <SYNONYM>
Abyssinone-V; Abyssinone V

> <IUPAC_NAME>
(2S)-5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]-2,3-dihydro-4H-chromen-4-one

> <FORMULA>
C25H28O5

> <MASS>
408.48680

> <MONOISOTOPIC_MASS>
408.19367

> <CHARGE>
0

> <SMILES>
CC(C)=CCc1cc(cc(CC=C(C)C)c1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1

> <INCHI>
InChI=1S/C25H28O5/c1-14(2)5-7-16-9-18(10-17(25(16)29)8-6-15(3)4)22-13-21(28)24-20(27)11-19(26)12-23(24)30-22/h5-6,9-12,22,26-27,29H,7-8,13H2,1-4H3/t22-/m0/s1

> <INCHIKEY>
LQHKFMYWTKORCE-QFIPXVFZSA-N

> <CAS_REGISTRY_NUMBER>
77263-11-7

> <CHEMIDPLUS>
77263-11-7

> <KEGG_COMPOUND_ACCESSION>
C09319

> <KNAPSACK_ACCESSION>
C00000936

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12140275

> <PUBMED_CITATION>
11140607; 18171023

$$$$