Mrv0541 11131309392D          

 20 22  0  0  0  0            999 V2000
   13.3819   -3.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3807   -4.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0956   -5.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0938   -3.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8091   -3.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8080   -4.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5209   -5.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2396   -4.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2408   -3.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5233   -3.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9527   -5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9491   -5.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6616   -6.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3782   -5.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3778   -5.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6648   -4.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2330   -6.3650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0920   -6.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0908   -7.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6673   -3.4793    0.0000 O   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
M  END
> <ID>
CHEBI:69088

> <NAME>
vestitol

> <DEFINITION>
A member of the class of  hydroxyisoflavans that is isoflavan substituted by hydroxy groups at positions 7 and 2ʼ and a methoxy group at position 4ʼ. Isolated from Glycyrrhiza uralensis, it exhibits anti-inflammatory activity.

> <STAR>
3

> <IUPAC_NAME>
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(C2COc3cc(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

> <INCHIKEY>
XRVFNNUXNVWYTI-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
56701-24-7

> <REAXYS_REGISTRY_NUMBER>
1393626

> <CHEMIDPLUS>
56701-24-7

> <AGRICOLA_CITATION>
IND20607797

> <PUBMED_CITATION>
17396779; 20699571; 21502738; 22074222; 23607483

$$$$