Ketcher 11211911332D 1   1.00000     0.00000     0

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    0.8661    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  1  0     0  0
  2  1  1  0     0  0
  4  3  1  0     0  0
  4  5  1  0     0  0
  5 28  1  1     0  0
  5  6  1  0     0  0
  6 14  1  6     0  0
  6  7  1  0     0  0
  7 17  1  1     0  0
  7  8  1  0     0  0
  8  3  1  0     0  0
  8  2  1  6     0  0
  1  9  2  0     0  0
  3 10  1  6     0  0
 11 10  1  1     0  0
 11 20  1  0     0  0
 12 11  1  0     0  0
 18 12  1  0     0  0
 12 13  1  6     0  0
 15 27  1  1     0  0
 15 16  1  0     0  0
 24 18  1  0     0  0
 18 19  1  1     0  0
 20 22  1  0     0  0
 20 21  1  1     0  0
 24 22  1  0     0  0
 22 23  1  1     0  0
 24 25  1  6     0  0
 27 26  1  0     0  0
 28 29  1  0     0  0
M  END
> <ID>
CHEBI:52285

> <NAME>
1D-myo-inositol 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranoside

> <DEFINITION>
A 2-deoxy-α-D-glucoside having an L-cysteinylamino group at the 2-position and an inosityl group attached at the 1-position.

> <STAR>
3

> <SYNONYM>
desacetylmycothiol; 1D-myo-inositol 2-(L-cysteinyl)amido-2-deoxy-alpha-D-glucopyranoside; 1-O-[2-(L-cysteinamido)-2-deoxy-alpha-D-glucopyranosyl]-1D-myo-inositol

> <IUPAC_NAME>
1-O-[2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranosyl]-1D-myo-inositol

> <FORMULA>
C15H28N2O11S

> <MASS>
444.450

> <MONOISOTOPIC_MASS>
444.14138

> <CHARGE>
0

> <SMILES>
C([C@H](CS)N)(N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)O)O)O)CO)O)O)=O

> <INCHI>
InChI=1S/C15H28N2O11S/c16-3(2-29)14(26)17-5-7(20)6(19)4(1-18)27-15(5)28-13-11(24)9(22)8(21)10(23)12(13)25/h3-13,15,18-25,29H,1-2,16H2,(H,17,26)/t3-,4+,5+,6+,7+,8-,9-,10+,11+,12+,13-,15+/m0/s1

> <INCHIKEY>
ZGXSCMBZZVXWGF-BSEFFJTHSA-N

> <KEGG_COMPOUND_ACCESSION>
C19703

> <PDBECHEM_ACCESSION>
MA8

> <PUBMED_CITATION>
16326705

$$$$