6438503
  CDK     1202211636

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.5080   -2.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    3.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0 
  1 20  1  0  0  0  0 
  2  7  1  0  0  0  0 
  3 14  2  0  0  0  0 
  4 25  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  5  8  2  0  0  0  0 
  6 10  1  0  0  0  0 
  7  9  2  0  0  0  0 
  8 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
  9 14  1  0  0  0  0 
 10 13  2  0  0  0  0 
 11 12  2  0  0  0  0 
 13 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 21  2  0  0  0  0 
 19 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
 23 25  2  0  0  0  0 
 24 25  1  0  0  0  0 
M  END
> <ID>
CHEBI:185630

> <NAME>
4-Hydroxyderricin

> <STAR>
2

> <IUPAC_NAME>
(E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

> <FORMULA>
C21H22O4

> <MASS>
338.403

> <MONOISOTOPIC_MASS>
338.15181

> <CHARGE>
0

> <SMILES>
O(C1=C(CC=C(C)C)C(O)=C(C=C1)C(=O)/C=C/C2=CC=C(O)C=C2)C

> <INCHI>
InChI=1S/C21H22O4/c1-14(2)4-10-18-20(25-3)13-11-17(21(18)24)19(23)12-7-15-5-8-16(22)9-6-15/h4-9,11-13,22,24H,10H2,1-3H3/b12-7+

> <INCHIKEY>
XDKYBPGIBVMHHB-KPKJPENVSA-N

> <CAS_REGISTRY_NUMBER>
55912-03-3

> <CHEMIDPLUS>
55912-03-3

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12120041

$$$$