Ketcher 07201615262D 1   1.00000     0.00000     0

 23 24  0     1  0            999 V2000
    8.9330   -8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9330   -9.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668   -8.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668  -10.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2007   -8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2007   -9.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346   -8.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4686   -8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3347  -10.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4686   -9.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7991  -10.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026   -8.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365   -8.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026  -10.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366   -9.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965   -7.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.6442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291   -6.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615   -7.1261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2335   -5.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2336   -5.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677   -8.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002   -8.6394    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  2  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  6  5  2  0     0  0
  8  7  2  0     0  0
  9  6  1  0     0  0
 10  9  2  0     0  0
  2 11  2  0     0  0
 12  8  1  0     0  0
 10  8  1  0     0  0
 12 13  1  1     0  0
 14 10  1  0     0  0
 15 14  1  0     0  0
 12 16  1  0     0  0
 16 17  1  6     0  0
 16 18  1  0     0  0
 18 19  1  0     0  0
 20 18  1  0     0  0
 21 18  1  0     0  0
 13 22  1  0     0  0
 22 23  1  0     0  0
M  END
> <ID>
CHEBI:132768

> <NAME>
angelol-J

> <DEFINITION>
A member of the class of coumarins that is 7-methoxycoumarin in which the hydrogen at position 6 has been replaced by a 1-ethoxy-2,3-dihydroxy-3-methylbutyl group (the R,R stereoisomer). Originally isolated from the roots of Angelica pubescens, angelol J shows strong inhibitory effects on human platelet aggregation.

> <STAR>
3

> <SYNONYM>
angelol J

> <IUPAC_NAME>
6-[(1R,2R)-1-ethoxy-2,3-dihydroxy-3-methylbutyl]-7-methoxy-2H-chromen-2-one

> <FORMULA>
C17H22O6

> <MASS>
322.354

> <MONOISOTOPIC_MASS>
322.14164

> <CHARGE>
0

> <SMILES>
C=1C(OC2=C(C1)C=C([C@@H](OCC)[C@@H](O)C(O)(C)C)C(=C2)OC)=O

> <INCHI>
InChI=1S/C17H22O6/c1-5-22-15(16(19)17(2,3)20)11-8-10-6-7-14(18)23-12(10)9-13(11)21-4/h6-9,15-16,19-20H,5H2,1-4H3/t15-,16-/m1/s1

> <INCHIKEY>
SPEUNNBYNAGBGC-HZPDHXFCSA-N

> <REAXYS_REGISTRY_NUMBER>
7387555

> <PUBMED_CITATION>
17238102

$$$$