Mrv1652309272007292D          

 14 15  0  0  0  0            999 V2000
   -4.7178   -0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2328   -1.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2328   -0.1786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1786   -0.8460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6636   -0.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4482   -0.4335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4482   -1.2585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636   -1.5134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4482    0.3914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -2.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4876    0.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    0.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3536   -0.8460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016   -2.4695    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
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  3  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  7  1  0  0  0  0
  8 10  1  1  0  0  0
  6  9  1  1  0  0  0
  3 11  1  6  0  0  0
  5 12  1  6  0  0  0
  4 13  1  6  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000001

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@]12[C@@H](O)CCN1[C@H](CO)[C@@H](O)[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5+,6-,7-,8+/m1/s1

> <INCHI_KEY>
AIQMLBKBQCVDEY-UOLFYFMNSA-N

> <FORMULA>
C8H15NO4

> <MOLECULAR_WEIGHT>
189.211

> <EXACT_MASS>
189.100107967

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.88027631404276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,7S,7aR)-3-(hydroxymethyl)-hexahydro-1H-pyrrolizine-1,2,7-triol

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-2.55449338

> <ALOGPS_LOGS>
0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.213749252474837

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.152193183078392

> <JCHEM_PKA_STRONGEST_BASIC>
8.727070358260379

> <JCHEM_POLAR_SURFACE_AREA>
84.16000000000001

> <JCHEM_REFRACTIVITY>
44.4357

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,7S,7aR)-3-(hydroxymethyl)-hexahydro-1H-pyrrolizine-1,2,7-triol

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB00005

> <GENERIC_NAME>
2-Ketobutyric acid

$$$$