Marvin  06281216512D          

 23 24  0  0  1  0            999 V2000
    8.2176   -4.6531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2176   -5.4781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5031   -4.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5031   -5.8906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7886   -4.6531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7886   -5.4781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9321   -4.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9321   -5.8906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5031   -6.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741   -5.8906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741   -4.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596   -4.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7900   -4.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7900   -5.0656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0755   -3.8281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0755   -5.4781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3610   -4.2406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3610   -5.0656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5045   -3.8281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5045   -5.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0755   -6.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6465   -5.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6465   -3.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  6  0  0  0
  5 11  1  1  0  0  0
 12 11  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  6  0  0  0
 16 21  1  1  0  0  0
 18 22  1  6  0  0  0
 17 23  1  1  0  0  0
  7 23  1  0  0  0  0
M  END
> <ID>
CHEBI:28189

> <NAME>
isomaltose

> <DEFINITION>
A glycosylglucose consisting of two D-glucopyranose units connected by an α-(1→6)-linkage.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:6026; CHEBI:24901

> <SYNONYM>
isomaltose; Isomaltose; Hunterioside; Brachiose; alpha-D-glucosyl-(1->6)-D-glucose; alpha-D-Glcp-(1->6)-D-Glcp; alpha-D-Glc-(1->6)-D-Glc; 6-O-alpha-D-glucopyranosyl-D-glucopyranose; (Glc)2

> <IUPAC_NAME>
alpha-D-glucopyranosyl-(1->6)-D-glucopyranose

> <FORMULA>
C12H22O11

> <MASS>
342.29650

> <MONOISOTOPIC_MASS>
342.11621

> <CHARGE>
0

> <SMILES>
OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI>
InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1

> <INCHIKEY>
DLRVVLDZNNYCBX-RTPHMHGBSA-N

> <REAXYS_REGISTRY_NUMBER>
1292775

> <KEGG_COMPOUND_ACCESSION>
C00252

> <KEGG_GLYCAN_ACCESSION>
G01318

> <KNAPSACK_ACCESSION>
C00018660

> <WIKIPEDIA_ACCESSION>
Isomaltose

> <PUBMED_CITATION>
10649708; 12420145; 15856492; 17439666; 18551581; 18551697; 18552181; 18553698; 19508914; 2279245; 2526680; 3480987; 7573970; 8003622; 8179179; 8890914; 9987646

$$$$