5489485
  CDK     0409211651

 25 27  0  0  0  0  0  0  0  0999 V2000
    5.0063   -0.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638   -0.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352    1.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638    2.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063    2.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939   -0.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497   -2.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5787   -1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2918    1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2918    0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7208    0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352   -0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063    1.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7208    1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543   -0.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543    1.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068    0.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068    1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352   -0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497    0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497   -1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8641   -0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8641   -0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -1.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8641   -2.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0 
  1 11  1  0  0  0  0 
  2 15  1  0  0  0  0 
  2 24  1  0  0  0  0 
  3 14  1  0  0  0  0 
  4 16  1  0  0  0  0 
  5 13  2  0  0  0  0 
  6 17  1  0  0  0  0 
  7 21  1  0  0  0  0 
  7 25  1  0  0  0  0 
  8 23  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 13  1  0  0  0  0 
  9 16  1  0  0  0  0 
 10 15  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 14  2  0  0  0  0 
 12 19  2  0  0  0  0 
 12 20  1  0  0  0  0 
 13 14  1  0  0  0  0 
 15 17  2  0  0  0  0 
 16 18  2  0  0  0  0 
 17 18  1  0  0  0  0 
 19 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 21 23  2  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <ID>
CHEBI:168450

> <NAME>
Limocitrin

> <STAR>
2

> <IUPAC_NAME>
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxychromen-4-one

> <FORMULA>
C17H14O8

> <MASS>
346.291

> <MONOISOTOPIC_MASS>
346.06887

> <CHARGE>
0

> <SMILES>
O1C2=C(C(=O)C(O)=C1C3=CC(OC)=C(O)C=C3)C(O)=CC(O)=C2OC

> <INCHI>
InChI=1S/C17H14O8/c1-23-11-5-7(3-4-8(11)18)15-14(22)13(21)12-9(19)6-10(20)16(24-2)17(12)25-15/h3-6,18-20,22H,1-2H3

> <INCHIKEY>
IBXCKSUZOFKGSB-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
489-33-8

> <CHEMIDPLUS>
489-33-8

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12113241

$$$$