Mrv0541 09121200292D          

 18 19  0  0  0  0            999 V2000
    2.7240    1.8426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2407    1.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214    3.8458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253    0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015   -0.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003   -2.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214   -2.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214   -1.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220   -3.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3233   -3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240   -3.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -3.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -2.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240   -2.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3233   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240   -1.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039127

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2C=CNC2=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO7/c12-3-5-6(13)7(14)8(15)10(18-5)17-4-1-2-11-9(4)16/h1-2,4-8,10,12-15H,3H2,(H,11,16)

> <INCHI_KEY>
FHWQHJHJIXDREE-UHFFFAOYSA-N

> <FORMULA>
C10H15NO7

> <MOLECULAR_WEIGHT>
261.2286

> <EXACT_MASS>
261.084851839

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
24.097182748367842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-pyrrol-2-one

> <ALOGPS_LOGP>
-2.48

> <JCHEM_LOGP>
-3.0536243596666655

> <ALOGPS_LOGS>
0.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.773825394351682

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.117568530365686

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810838876850356

> <JCHEM_POLAR_SURFACE_AREA>
128.48000000000002

> <JCHEM_REFRACTIVITY>
56.1025

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,3-dihydropyrrol-2-one

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0039127

> <GENERIC_NAME>
Pisatoside

> <SYNONYMS>
Pisatoside

$$$$