Marvin  11100817082D          

 22 21  0  0  1  0            999 V2000
   10.3733  -10.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0842  -11.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7949  -10.8218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5058  -11.2406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2165  -10.8345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9274  -11.2533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6382  -10.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6626  -11.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0842  -12.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7949   -9.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5058  -12.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2165  -10.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9147  -12.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3526  -11.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0671  -10.8471    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.9481  -10.8027    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.0671  -10.0221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7816  -11.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2806  -11.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9481   -9.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2336  -11.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7346  -11.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  2  1  1  0  0  0  0
  9  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3 10  1  1  0  0  0
  4  3  1  0  0  0  0
  4 11  1  1  0  0  0
  5  4  1  0  0  0  0
  5 12  1  6  0  0  0
  6  5  1  0  0  0  0
  6 13  1  1  0  0  0
  7  6  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <ID>
CHEBI:17969

> <NAME>
sedoheptulose 1,7-bisphosphate

> <STAR>
3

> <SECONDARY_ID>
CHEBI:26620; CHEBI:9081; CHEBI:15072

> <SYNONYM>
Sedoheptulose 1,7-bisphosphate; D-Sedoheptulose 1,7-bisphosphate; D-altro-Heptulose 1,7-biphosphate; altro-Heptulose 1,7-biphosphate

> <IUPAC_NAME>
D-altro-hept-2-ulose 1,7-bis(dihydrogen phosphate)

> <FORMULA>
C7H16O13P2

> <MASS>
370.14170

> <MONOISOTOPIC_MASS>
370.00661

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C7H16O13P2/c8-3(1-19-21(13,14)15)5(10)7(12)6(11)4(9)2-20-22(16,17)18/h3,5-8,10-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1

> <INCHIKEY>
OKHXOUGRECCASI-SHUUEZRQSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
4271614

> <CAS_REGISTRY_NUMBER>
815-91-8

> <CHEMIDPLUS>
815-91-8

> <KEGG_COMPOUND_ACCESSION>
C00447

$$$$