Mrv1652304092019092D          

 14 13  0  0  0  0            999 V2000
 9988.6266 9988.1094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9987.9129 9987.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.3422 9987.6974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9988.6266 9988.9344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9987.1986 9988.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.9129 9986.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.0578 9988.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.3422 9986.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9986.4842 9987.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.7735 9987.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.7697 9988.1094    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9986.1832 9988.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.0533 9987.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.3583 9988.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006534

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3,5-7,9H,1-2H2,(H2,10,11,12)/t3-,5-/m1/s1

> <INCHI_KEY>
NBOCCPQHBPGYCX-NQXXGFSBSA-N

> <FORMULA>
C5H11O8P

> <MOLECULAR_WEIGHT>
230.1098

> <EXACT_MASS>
230.01915384

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.27558375953909

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3R,4R)-3,4,5-trihydroxy-2-oxopentyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.80

> <JCHEM_LOGP>
-2.7602629813333333

> <ALOGPS_LOGS>
-0.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.208722028772267

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1786190642675627

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9797461037901494

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
42.4722

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-xylulose 1-phosphate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006534

> <GENERIC_NAME>
D-Xylulose 1-phosphate

> <SYNONYMS>
1-(dihydrogen phosphate) D-threo-Pentulose; 1-phosphate-D-threo-Pentulose

$$$$