Ketcher 11241612262D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
   11.7269   -4.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2710   -4.9215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4789   -4.9455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1280   -7.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1280   -6.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9852   -5.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9852   -4.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8422   -4.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1280   -4.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8422   -3.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1280   -3.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9852   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7269   -2.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6237   -3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6237   -4.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4139   -4.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2709   -7.8906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1177   -7.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6228   -8.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0     0  0
  1 15  1  0     0  0
  2  9  1  0     0  0
  2 16  1  0     0  0
  3 15  2  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  7  9  2  0     0  0
  8 10  2  0     0  0
  9 11  1  0     0  0
 10 12  1  0     0  0
 10 13  1  0     0  0
 11 12  2  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
  4 17  1  0     0  0
 18  4  1  0     0  0
 19  4  1  0     0  0
M  END
> <ID>
CHEBI:132625

> <NAME>
2'-deoxymeranzin hydrate

> <DEFINITION>
A member of the class of coumarins carrying methoxy and 3-hydroxy-3-methylbutyl substituents at positions 7 and 8 respectively.

> <STAR>
3

> <SYNONYM>
2-deoxymeranzin hydrate

> <IUPAC_NAME>
8-(3-hydroxy-3-methylbutyl)-7-methoxy-2H-1-benzopyran-2-one

> <FORMULA>
C15H18O4

> <MASS>
262.302

> <MONOISOTOPIC_MASS>
262.12051

> <CHARGE>
0

> <SMILES>
O1C=2C(CCC(O)(C)C)=C(OC)C=CC2C=CC1=O

> <INCHI>
InChI=1S/C15H18O4/c1-15(2,17)9-8-11-12(18-3)6-4-10-5-7-13(16)19-14(10)11/h4-7,17H,8-9H2,1-3H3

> <INCHIKEY>
FYGJNTORCNKCGZ-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
1251894

> <PUBMED_CITATION>
10785419

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