CDK    2/12/10,15:27

 17 17  0  0  0  0  0  0  0  0999 V2000
   11.8315   -6.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6069   -6.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5670   -7.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0384   -8.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7217   -7.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410   -7.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744   -6.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1654   -6.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6935   -6.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9791   -6.6836    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646   -6.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501   -6.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8357   -5.4461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8357   -6.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1212   -7.5086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1212   -6.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4067   -6.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  3  1  1  0  0  0  0 
  8  1  1  0  0  0  0 
  3  4  1  6  0  0  0 
  5  3  1  0  0  0  0 
  5  6  1  6  0  0  0 
  7  5  1  0  0  0  0 
  8  7  1  0  0  0  0 
  7  9  1  1  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 13  1  1  0  0  0 
 14 16  1  0  0  0  0 
 16 15  2  0  0  0  0 
 16 17  1  0  0  0  0 
M  CHG  1  13   1
M  CHG  1  17  -1
M  END
> <ID>
CHEBI:58195

> <NAME>
S-(5-deoxy-D-ribos-5-yl)-L-homocysteine zwitterion

> <DEFINITION>
Zwitterionic form of S-(5-deoxy-D-ribos-5-yl)-L-homocysteine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
S-(5-deoxy-D-ribos-5-yl)-L-homocysteine

> <IUPAC_NAME>
5-S-[(3S)-3-azaniumyl-3-carboxylatopropyl]-5-thio-D-ribofuranose

> <FORMULA>
C9H17NO6S

> <MASS>
267.29900

> <MONOISOTOPIC_MASS>
267.07766

> <CHARGE>
0

> <SMILES>
[NH3+][C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C([O-])=O

> <INCHI>
InChI=1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7+,9?/m0/s1

> <INCHIKEY>
IQFWYNFDWRYSRA-BLELIYKESA-N

$$$$