Mrv0541 02241203472D          

 22 22  0  0  1  0            999 V2000
    8.6674  -14.4794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9662  -14.0669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2649  -14.4794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2649  -15.3044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9662  -15.7169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6674  -15.3044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9662  -13.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7087  -12.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4099  -13.2419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1112  -12.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8124  -13.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4099  -14.0669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5224  -15.7169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5224  -14.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9662  -16.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4099  -15.7169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212  -14.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962  -14.4382    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962  -13.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1712  -14.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962  -15.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
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  8 13  2  0  0  0  0
  1  2  1  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
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  8  9  1  0  0  0  0
  4 14  1  6  0  0  0
  3  4  1  0  0  0  0
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  9 10  1  0  0  0  0
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  4  5  1  0  0  0  0
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 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB003401

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC[C@@H](O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H17O12P/c10-1-3(8(14)15)20-9-7(13)6(12)5(11)4(21-9)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,4-,5-,6+,7+,9+/m1/s1

> <INCHI_KEY>
BOLXAGHGKNGVBE-MTXRGOKVSA-N

> <FORMULA>
C9H17O12P

> <MOLECULAR_WEIGHT>
348.1978

> <EXACT_MASS>
348.04576252

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
28.116539287168486

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-hydroxy-2-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(phosphonooxy)methyl]oxan-2-yl]oxy}propanoic acid

> <ALOGPS_LOGP>
-2.41

> <JCHEM_LOGP>
-3.4131411616666667

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.3481191831666854

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2186389178062718

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0496705103610067

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
63.6697

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-hydroxy-2-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(phosphonooxy)methyl]oxan-2-yl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23011

> <GENERIC_NAME>
2-O-(6-Phospho-alpha-D-mannosyl)-D-glycerate

$$$$