ChEBI
  Marvin  06060715312D          

 32 35  0  0  1  0            999 V2000
   21.0662  -17.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0662  -16.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3475  -17.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7885  -17.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7961  -15.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3475  -15.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3438  -18.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5146  -17.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7847  -18.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5221  -16.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6328  -16.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2332  -15.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9179  -15.9259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9404  -16.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2332  -15.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6554  -15.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9442  -14.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6591  -15.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3662  -16.3381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3700  -14.6891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6328  -17.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9184  -17.5788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2039  -17.1663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4894  -17.5788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7750  -17.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0605  -17.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2039  -18.8163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2039  -19.6413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9184  -18.4038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6328  -18.8163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4894  -18.4038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7750  -18.8163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3 21  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 21 11  2  0  0  0  0
  8 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 22 21  1  1  0  0  0
 29 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 27  1  0  0  0  0
 27 29  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 27 28  1  1  0  0  0
 29 30  1  6  0  0  0
 31 32  1  6  0  0  0
M  END
> <ID>
CHEBI:17965

> <NAME>
isoorientin

> <DEFINITION>
A flavone C-glycoside consisting of luteolin having a β-D-glucosyl residue at the 6-position.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:14471; CHEBI:6034; CHEBI:24905

> <SYNONYM>
Luteolin-6-C-beta-D-glucoside; Isoorientin; Homoorientin; 2-(3,4-dihydroxyphenyl)-6-beta-D-glucopyranosyl-5,7-dihydroxy-4H-1-benzopyran-4-one

> <IUPAC_NAME>
(1S)-1,5-anhydro-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-D-glucitol

> <FORMULA>
C21H20O11

> <MASS>
448.37690

> <MONOISOTOPIC_MASS>
448.10056

> <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)c(O)c1

> <INCHI>
InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1

> <INCHIKEY>
ODBRNZZJSYPIDI-VJXVFPJBSA-N

> <CAS_REGISTRY_NUMBER>
4261-42-1

> <REAXYS_REGISTRY_NUMBER>
68256

> <CHEMIDPLUS>
4261-42-1

> <KEGG_COMPOUND_ACCESSION>
C01821

> <KNAPSACK_ACCESSION>
C00001055

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12110469

> <WIKIPEDIA_ACCESSION>
Isoorientin

> <PUBMED_CITATION>
21080643; 22529049; 22948221; 22980875; 23026832; 23220614

$$$$