21676329
  CDK     0425242201

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8508    0.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690   -2.1363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390   -1.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2930   -2.2973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3293   -0.6417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3359    0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5786   -1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496   -1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8640   -0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5917    0.6473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3690   -0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496   -1.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5786   -1.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8640   -2.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5885    1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3014    1.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    1.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7581   -0.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982    2.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    2.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2930   -3.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5822    3.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0 
  1 10  1  0  0  0  0 
  2 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
  5  3  1  1  0  0  0 
  3 21  1  0  0  0  0 
  4 14  1  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 
  6 10  1  0  0  0  0 
  7  9  1  0  0  0  0 
  7 14  2  0  0  0  0 
  8  9  2  0  0  0  0 
  8 11  1  0  0  0  0 
  8 13  1  0  0  0  0 
 10 16  1  6  0  0  0 
 11 12  1  0  0  0  0 
 12 17  1  0  0  0  0 
 13 15  2  0  0  0  0 
 14 15  1  0  0  0  0 
 16 18  2  0  0  0  0 
 16 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 17 22  2  0  0  0  0 
 18 23  1  0  0  0  0 
 19 24  2  0  0  0  0 
 23 26  2  0  0  0  0 
 24 26  1  0  0  0  0 
M  END
> <ID>
CHEBI:230807

> <NAME>
methylhildgardtol a

> <STAR>
2

> <IUPAC_NAME>
(2S,4R)-4,5-dimethoxy-2-phenyl-8-prop-1-en-2-yl-3,4,8,9-tetrahydro-2H-uro[2,3-h]chromene

> <FORMULA>
C22H24O4

> <MASS>
352.430

> <MONOISOTOPIC_MASS>
352.16746

> <CHARGE>
0

> <SMILES>
O1C=2C([C@H](OC)C[C@H]1C3=CC=CC=C3)=C(OC)C=C4OC(CC24)C(C)=C

> <INCHI>
InChI=1S/C22H24O4/c1-13(2)16-10-15-18(25-16)12-20(24-4)21-19(23-3)11-17(26-22(15)21)14-8-6-5-7-9-14/h5-9,12,16-17,19H,1,10-11H2,2-4H3/t16?,17-,19+/m0/s1

> <INCHIKEY>
KCRBILJKGXMJLI-WFTITGEASA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12020159

$$$$