Mrv0541 10021415242D          
 
 30 33  0  0  0  0            999 V2000
   13.0385   -9.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3303   -9.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0418   -8.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7498   -9.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6119   -9.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3303  -10.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7567   -7.9241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3303   -7.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4648   -9.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7465  -10.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6119   -8.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8935   -9.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6119  -10.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4717   -8.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1728   -9.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8935   -7.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8935  -10.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0621  -11.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1828  -11.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1901   -7.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8912   -9.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1660  -10.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9016   -8.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6062   -9.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8810  -10.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6200   -7.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3246   -9.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8706  -11.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5856  -12.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1522  -12.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  2  0  0  0  0
 13 17  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <ID>
CHEBI:636

> <NAME>
1-isomangostin

> <DEFINITION>
An  organic heterotetracyclic compound that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-one substituted by hydroxy groups at positions 5 and 9, a methoxy group at position 10, two methyl groups at position 2, a prenyl group at position 11 and an oxo group at position 12.

> <STAR>
3

> <IUPAC_NAME>
5,9-dihydroxy-10-methoxy-2,2-dimethyl-11-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-one

> <FORMULA>
C24H26O6

> <MASS>
410.45960

> <MONOISOTOPIC_MASS>
410.17294

> <CHARGE>
0

> <SMILES>
COc1c(O)cc2oc3cc(O)c4CCC(C)(C)Oc4c3c(=O)c2c1CC=C(C)C

> <INCHI>
InChI=1S/C24H26O6/c1-12(2)6-7-14-19-17(11-16(26)22(14)28-5)29-18-10-15(25)13-8-9-24(3,4)30-23(13)20(18)21(19)27/h6,10-11,25-26H,7-9H2,1-5H3

> <INCHIKEY>
JUHXHWKPHWGZKL-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
19275-44-6

> <REAXYS_REGISTRY_NUMBER>
1631615

> <KEGG_COMPOUND_ACCESSION>
C10071

> <KNAPSACK_ACCESSION>
C00002958

> <PUBMED_CITATION>
24555285

$$$$