Mrv0541 11131309552D          

 21 23  0  0  0  0            999 V2000
    0.3645    0.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633   -0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782   -0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917    0.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906   -0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035   -0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222   -0.3551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2234    0.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059    0.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353   -0.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317   -1.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3608   -1.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3604   -0.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474   -0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156   -2.0016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0745   -2.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733   -2.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3501    0.8841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222   -1.1801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5  6  1  0  0  0  0
 11 12  2  0  0  0  0
  2  3  1  0  0  0  0
 12 13  1  0  0  0  0
  3  6  2  0  0  0  0
 13 14  2  0  0  0  0
  1  2  2  0  0  0  0
 14 15  1  0  0  0  0
  5  4  2  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  8 11  1  0  0  0  0
  4  1  1  0  0  0  0
 12 17  1  0  0  0  0
  5 10  1  0  0  0  0
 14 18  1  0  0  0  0
  6  7  1  0  0  0  0
 18 19  1  0  0  0  0
  7  8  1  0  0  0  0
  1 20  1  0  0  0  0
  8 21  1  1  0  0  0
M  END
> <ID>
CHEBI:9971

> <NAME>
(+)-vestitol

> <DEFINITION>
The S-enantiomer of vestitol.

> <STAR>
3

> <SYNONYM>
(3S)-vestitol

> <IUPAC_NAME>
(3S)-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol

> <FORMULA>
C16H16O4

> <MASS>
272.29580

> <MONOISOTOPIC_MASS>
272.10486

> <CHARGE>
0

> <SMILES>
COc1ccc([C@H]2COc3cc(O)ccc3C2)c(O)c1

> <INCHI>
InChI=1S/C16H16O4/c1-19-13-4-5-14(15(18)8-13)11-6-10-2-3-12(17)7-16(10)20-9-11/h2-5,7-8,11,17-18H,6,9H2,1H3/t11-/m1/s1

> <INCHIKEY>
XRVFNNUXNVWYTI-LLVKDONJSA-N

> <CAS_REGISTRY_NUMBER>
20879-05-4

> <REAXYS_REGISTRY_NUMBER>
5093419

> <CHEMIDPLUS>
20879-05-4

> <KEGG_COMPOUND_ACCESSION>
C10540

> <KNAPSACK_ACCESSION>
C00002583

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12080026

$$$$