Marvin  02210819202D          

 27 28  0  0  1  0            999 V2000
    0.7145    0.5560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.9685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    1.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.5560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -0.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.5560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -1.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -0.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.5560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    0.9685    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   -4.2869    0.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  3  1  1  0  0  0  0
 10  1  1  0  0  0  0
 13  2  1  6  0  0  0
  3  4  1  6  0  0  0
  5  3  1  0  0  0  0
  5  6  1  1  0  0  0
  7  5  1  0  0  0  0
  7  8  1  6  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  1  1  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 21 13  1  0  0  0  0
 14 15  1  6  0  0  0
 16 14  1  0  0  0  0
 16 17  1  1  0  0  0
 18 16  1  0  0  0  0
 18 19  1  6  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 20 22  1  1  0  0  0
 23 22  1  0  0  0  0
 23 26  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <ID>
CHEBI:18283

> <NAME>
alpha,alpha-trehalose 6-phosphate

> <STAR>
3

> <SECONDARY_ID>
CHEBI:12285; CHEBI:10201; CHEBI:15252; CHEBI:22364

> <SYNONYM>
Trehalose 6-phosphate; alpha-D-glucopyranosyl alpha-D-glucopyranoside 6-(dihydrogen phosphate); alpha,alpha'-Trehalose 6-phosphate

> <IUPAC_NAME>
alpha-D-glucopyranosyl 6-O-phosphono-alpha-D-glucopyranoside

> <FORMULA>
C12H23O14P

> <MASS>
422.27638

> <MONOISOTOPIC_MASS>
422.08254

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1

> <INCHIKEY>
LABSPYBHMPDTEL-LIZSDCNHSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
59815

> <CAS_REGISTRY_NUMBER>
4484-88-2

> <CHEMIDPLUS>
4484-88-2

> <DRUGBANK_ACCESSION>
DB02430

> <KEGG_COMPOUND_ACCESSION>
C00689

> <KEGG_GLYCAN_ACCESSION>
G09795

> <KNAPSACK_ACCESSION>
C00007451

$$$$