ChEBI
  Marvin  09171209382D          

 28 30  0  0  1  0            999 V2000
    5.9490   -3.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490   -2.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6481   -2.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6481   -3.6785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1511   -3.5037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6405   -2.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1511   -2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -1.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472   -0.7773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9141   -0.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -4.4824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9141   -4.9019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9141   -5.7408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6132   -6.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800   -6.1253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1800   -6.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -5.7408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7469   -6.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -4.9019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1800   -4.4824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469   -4.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479   -4.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3958   -4.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1491   -1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472   -2.4201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3472   -1.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472   -3.2590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3472   -4.0840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  3  2  2  0  0  0  0
 25  3  1  0  0  0  0
  8  3  1  0  0  0  0
 27 25  1  0  0  0  0
 25  7  1  0  0  0  0
 27  4  1  0  0  0  0
 27  5  1  0  0  0  0
  4 11  1  6  0  0  0
  5  6  1  0  0  0  0
  5 23  1  6  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 24 10  1  0  0  0  0
 12 11  1  1  0  0  0
 13 12  1  0  0  0  0
 20 12  1  0  0  0  0
 13 14  1  6  0  0  0
 15 13  1  0  0  0  0
 15 16  1  1  0  0  0
 17 15  1  0  0  0  0
 17 18  1  6  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 19 21  1  1  0  0  0
 22 21  1  0  0  0  0
 25 26  1  6  0  0  0
 27 28  1  6  0  0  0
M  END
> <ID>
CHEBI:18370

> <NAME>
7-deoxyloganin

> <STAR>
3

> <SECONDARY_ID>
CHEBI:12255; CHEBI:4418

> <SYNONYM>
Deoxyloganin; 7-deoxyloganin; 7-Deoxyloganin

> <IUPAC_NAME>
methyl (1S,4aS,7S,7aR)-1-(beta-D-glucopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

> <FORMULA>
C17H26O9

> <MASS>
374.38290

> <MONOISOTOPIC_MASS>
374.15768

> <CHARGE>
0

> <SMILES>
[H][C@]12CC[C@H](C)[C@@]1([H])[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI>
InChI=1S/C17H26O9/c1-7-3-4-8-9(15(22)23-2)6-24-16(11(7)8)26-17-14(21)13(20)12(19)10(5-18)25-17/h6-8,10-14,16-21H,3-5H2,1-2H3/t7-,8+,10+,11+,12+,13-,14+,16-,17-/m0/s1

> <INCHIKEY>
KMHXLGLJTQHEIM-OUEWTLASSA-N

> <CAS_REGISTRY_NUMBER>
26660-57-1

> <KEGG_COMPOUND_ACCESSION>
C06071

> <KNAPSACK_ACCESSION>
C00003077

$$$$