Mrv1652309042000402D          

 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
> <DATABASE_ID>
YMDB00753

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
OKHXOUGRECCASI-SHUUEZRQSA-N

> <FORMULA>
C7H16O13P2

> <MOLECULAR_WEIGHT>
370.1417

> <EXACT_MASS>
370.006613622

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
28.034589633912134

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3S,4R,5R,6R)-3,4,5,6-tetrahydroxy-2-oxo-7-(phosphonooxy)heptyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.52

> <JCHEM_LOGP>
-4.144498896666667

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.6639331088172806

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0065590425670043

> <JCHEM_PKA_STRONGEST_BASIC>
-3.539513696987668

> <JCHEM_POLAR_SURFACE_AREA>
231.50999999999996

> <JCHEM_REFRACTIVITY>
65.2701

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sedoheptulose 1,7-bisphosphate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00753

> <GENERIC_NAME>
sedoheptulose 1,7-bisphosphate

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

$$$$