Marvin  02021015162D          

 24 24  0  0  1  0            999 V2000
   12.5977   -5.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8831   -5.9747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7397   -4.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1687   -5.5622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7397   -5.5622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4542   -5.9747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3121   -5.9748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8831   -6.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1687   -4.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4542   -6.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0253   -5.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3109   -5.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7397   -7.2122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7397   -8.0372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0253   -6.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0253   -8.4497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3109   -7.2122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3109   -8.0372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4542   -8.4497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0253   -9.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5964   -8.4497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5964   -6.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819   -7.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5977   -4.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  6  0  0  0
  5  3  1  1  0  0  0
  4  6  1  0  0  0  0
  4  9  1  6  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  6  0  0  0
 12 11  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 10  1  1  0  0  0
 14 16  1  0  0  0  0
 14 19  1  6  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  1  0  0  0
 17 18  1  0  0  0  0
 17 22  1  1  0  0  0
 18 21  1  1  0  0  0
 22 23  1  0  0  0  0
  1 24  2  0  0  0  0
M  END
> <ID>
CHEBI:55481

> <NAME>
lactobionic acid

> <DEFINITION>
A disaccharide formed between β-D-galactose and D-gluconic acid.

> <STAR>
3

> <SYNONYM>
4-(beta-D-galactosido)-D-gluconic acid

> <IUPAC_NAME>
4-O-beta-D-galactopyranosyl-D-gluconic acid

> <FORMULA>
C12H22O12

> <MASS>
358.29590

> <MONOISOTOPIC_MASS>
358.11113

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,12+/m1/s1

> <INCHIKEY>
JYTUSYBCFIZPBE-AMTLMPIISA-N

> <CAS_REGISTRY_NUMBER>
96-82-2

> <CHEMIDPLUS>
96-82-2

> <LINCS_ACCESSION>
LSM-6520

> <WIKIPEDIA_ACCESSION>
Lactobionic_acid

$$$$