Mrv0541 02241222352D          

 18 17  0  0  1  0            999 V2000
   10.3872   -9.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3872   -8.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6727   -9.4379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1016   -9.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1016  -10.2629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9582   -9.0254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6727  -10.2629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9582   -8.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2437   -9.4379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5292   -9.0254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2437  -10.2629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5292   -8.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8147   -9.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1003   -9.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3858   -9.4378    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713   -9.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3857  -10.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787   -8.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  6  8  1  1  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  6  0  0  0
 10 12  1  1  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00752

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/t4-,5-,6-,7+/m1/s1

> <INCHI_KEY>
JDTUMPKOJBQPKX-GBNDHIKLSA-N

> <FORMULA>
C7H15O10P

> <MOLECULAR_WEIGHT>
290.1618

> <EXACT_MASS>
290.040283212

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
23.605812909365284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4R,5S)-2,3,4,5,7-pentahydroxy-6-oxoheptyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-4.020932865333332

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.517266191155728

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4919085850931326

> <JCHEM_PKA_STRONGEST_BASIC>
-3.327632992890398

> <JCHEM_POLAR_SURFACE_AREA>
184.98

> <JCHEM_REFRACTIVITY>
54.3972

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sedoheptulose-7-phosphate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00752

> <GENERIC_NAME>
Sedoheptulose 7-phosphate

> <SYNONYMS>
7-(dihydrogen phosphate) sedoheptulose; altro-heptulose 7-phosphate; D-altro-Heptulose 7-phosphate; D-Sedoheptulose 7-phosphate; D-Sedoheptulose 7-phosphic acid; d-sedoheptulose-7-p; D-sedoheptulose-7-phosphate; heptulose-7-phosphate; Sedoheptulose 7-phosphate; Sedoheptulose-7-p; sedoheptulose-7-phosphate

$$$$