Ketcher 11071714172D 1   1.00000     0.00000     0

 18 17  0     1  0            999 V2000
   13.1323   -5.3765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4003   -6.3763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9982   -7.8765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5963   -6.3763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8644   -5.3765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1323   -6.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9982   -6.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2663   -6.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8644   -6.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7304   -6.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4624   -6.8762    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.3282   -6.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4626   -7.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4624   -5.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5341   -6.8762    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.6682   -6.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5340   -7.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5341   -5.8763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1     0  0
  2  8  1  0     0  0
  7  3  1  1     0  0
  4 10  1  0     0  0
  5  9  2  0     0  0
  6  7  1  0     0  0
  6  8  1  0     0  0
  7  9  1  0     0  0
  9 10  1  0     0  0
  4 11  1  0     0  0
 11 12  1  0     0  0
 11 13  2  0     0  0
 11 14  1  0     0  0
  2 15  1  0     0  0
 15 16  1  0     0  0
 15 17  2  0     0  0
 15 18  1  0     0  0
M  END
> <ID>
CHEBI:138937

> <NAME>
D-xylulose 1,5-bisphosphate

> <DEFINITION>
A xylulose phosphate that is D-xylulose carrying two phospho groups at positions 1 and 5.

> <STAR>
3

> <SYNONYM>
Xylulose 1,5-bisphosphate; D-xylulose 1,5-bis(dihydrogen phosphate); D-threo-2-Pentulose

> <IUPAC_NAME>
1,5-di-O-phosphono-D-xylulose

> <FORMULA>
C5H12O11P2

> <MASS>
310.090

> <MONOISOTOPIC_MASS>
309.98549

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,5+/m1/s1

> <INCHIKEY>
YAHZABJORDUQGO-WUJLRWPWSA-N

> <CAS_REGISTRY_NUMBER>
15565-46-5

> <REAXYS_REGISTRY_NUMBER>
31278065

> <CHEMIDPLUS>
15565-46-5

> <PUBMED_CITATION>
16668555; 7922027; 8955130; 924998

$$$$