CDK     1018121544

 29 32  0  0  0  0  0  0  0  0999 V2000
   -1.6909  -15.4982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9800  -15.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800  -14.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909  -13.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4019  -15.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4088  -14.2622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1967  -14.0099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6792  -14.6840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1896  -15.3496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6909  -16.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804  -16.7336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9817  -17.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733  -17.9703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4450  -17.5638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4438  -16.7388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2673  -16.3202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6965  -17.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2666  -15.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531  -17.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564  -16.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2780  -18.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909  -19.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4557  -13.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088  -13.4386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4019  -15.9163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976  -15.4779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4067  -16.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2034  -16.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799  -14.4671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9  5  1  0  0  0  0 
  1 10  1  1  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 16  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 11 17  1  6  0  0  0 
 16 18  1  6  0  0  0 
 14 19  1  6  0  0  0 
 15 20  1  1  0  0  0 
 13 21  1  1  0  0  0 
 21 22  1  0  0  0  0 
  7 23  1  1  0  0  0 
  6 24  1  1  0  0  0 
  5 25  1  1  0  0  0 
  8 26  1  0  0  0  0 
  9 26  1  0  0  0  0 
  6  4  1  0  0  0  0 
  9 27  1  6  0  0  0 
  5  1  1  0  0  0  0 
 27 28  1  0  0  0  0 
  1  2  1  0  0  0  0 
  8 29  1  6  0  0  0 
M  END
> <ID>
CHEBI:69797

> <NAME>
catalpol

> <STAR>
2

> <SECONDARY_ID>
CHEBI:3464

> <SYNONYM>
Catalposide, des-p-hydroxybenzoyl-; Catalpol; Catalpinoside; beta-D-Glucopyranoside, 1a,1b,2,5a,6,6a-hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl,(1aS-(1a-alpha,1b-beta,2-beta,5a-beta,6-beta,6a-alpha))-

> <FORMULA>
C15H22O10; C15H22O10

> <MASS>
362.32920

> <MONOISOTOPIC_MASS>
362.12130

> <CHARGE>
0

> <SMILES>
[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C[C@@]2([H])[C@H](O)[C@]3([H])O[C@]3(CO)[C@@]12[H]

> <INCHI>
InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14+,15-/m1/s1

> <INCHIKEY>
LHDWRKICQLTVDL-PZYDOOQISA-N

> <CAS_REGISTRY_NUMBER>
2415-24-9

> <CHEMIDPLUS>
2415-24-9

> <KEGG_COMPOUND_ACCESSION>
C09773

> <KNAPSACK_ACCESSION>
C00003075

> <PUBMED_CITATION>
21568305

$$$$