ChEBI


 31 34  0  0  1  0  0  0  0  0  1 V2000
   12.8722   -7.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1584   -8.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5619   -8.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8446   -7.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4446   -7.9890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1584   -9.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2964   -7.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5619   -9.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5619   -6.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1205   -6.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7308   -8.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4446   -9.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8722   -9.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2964   -7.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0308   -8.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7308   -9.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0136   -7.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4481  -10.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0343   -6.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7688   -7.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0274   -9.2441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0136   -9.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2998   -8.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7722   -7.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4929   -6.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4929   -5.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2136   -7.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2170   -5.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9343   -6.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9343   -5.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6619   -5.4683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  1  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  6  0  0  0
 17 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
  9 14  2  0  0  0  0
 12 16  1  0  0  0  0
 20 24  2  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <ID>
CHEBI:18330

> <NAME>
isovitexin

> <DEFINITION>
A C-glycosyl compound that consists of apigenin substituted by a 1,5-anhydro-D-glucitol moiety at position 6.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:2771; CHEBI:14482; CHEBI:22806

> <SYNONYM>
Saponaretin; Isovitexin; beta-D-isovitexin; Apigenin-6-C-glucoside; Apigenin 6-C-glucoside; 6-Glucosylapigenin; 6-C-Glucosylapigenin

> <IUPAC_NAME>
(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol

> <FORMULA>
C21H20O10

> <MASS>
432.37750

> <MONOISOTOPIC_MASS>
432.10565

> <CHARGE>
0

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc2oc(cc(=O)c2c1O)-c1ccc(O)cc1

> <INCHI>
InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1

> <INCHIKEY>
MYXNWGACZJSMBT-VJXVFPJBSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
66651

> <CAS_REGISTRY_NUMBER>
38953-85-4

> <REAXYS_REGISTRY_NUMBER>
66651

> <KEGG_COMPOUND_ACCESSION>
C01714

> <KNAPSACK_ACCESSION>
C00001059

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12110338

> <METACYC_ACCESSION>
ISOVITEXIN

> <WIKIPEDIA_ACCESSION>
Isovitexin

> <PUBMED_CITATION>
16142640; 22475010; 22683902; 23057589

$$$$