Ketcher 02171712092D 1   1.00000     0.00000     0

 18 19  0     0  0            999 V2000
   24.0892  -12.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9519  -13.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2214  -13.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0943  -11.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8199  -12.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9570  -11.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3586  -12.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3586  -11.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8250  -11.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2214  -11.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6279  -11.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4908  -11.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6826  -13.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7601  -11.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4959  -13.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8973  -11.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7601  -10.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5001  -14.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  7  2  0     0  0
  9  6  2  0     0  0
 10  4  2  0     0  0
 11 12  1  0     0  0
 12  8  1  0     0  0
 13  5  2  0     0  0
 14 11  2  0     0  0
 15  7  1  0     0  0
 16 14  1  0     0  0
 17 14  1  0     0  0
 10  8  1  0     0  0
  5  9  1  0     0  0
 15 18  1  0     0  0
M  END
> <ID>
CHEBI:69041

> <NAME>
suberosin

> <DEFINITION>
A member of the class of coumarins in which the coumarin ring is substituted at positions 6 and 7 by a 3-methylbut-2-en-1-yl group and a methoxy group, respectively. A natural product found in Citropsis articulata.

> <STAR>
3

> <SYNONYM>
7-methoxy-6-prenylcoumarin; 7-Methoxy-6-(3-methyl-2-buten-1-yl)-2H-chromen-2-one

> <IUPAC_NAME>
7-methoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one

> <FORMULA>
C15H16O3

> <MASS>
244.286

> <MONOISOTOPIC_MASS>
244.10994

> <CHARGE>
0

> <SMILES>
C1=2OC(=O)C=CC1=CC(=C(C2)OC)CC=C(C)C

> <INCHI>
InChI=1S/C15H16O3/c1-10(2)4-5-11-8-12-6-7-15(16)18-14(12)9-13(11)17-3/h4,6-9H,5H2,1-3H3

> <INCHIKEY>
RSZDAYHEZSRVHS-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
581-31-7

> <REAXYS_REGISTRY_NUMBER>
199431

> <CHEMIDPLUS>
581-31-7

> <KNAPSACK_ACCESSION>
C00037864

> <NIST_CHEMISTRY_WEBBOOK>
581-31-7

> <PUBMED_CITATION>
17179947; 21985060; 25017518

$$$$