HMDB000050800508.mol
  Mrv1652305271900282D          

 10  9  0  0  0  0            999 V2000
   -2.1458   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7163   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4296    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  1  0  0  0
  3  9  1  6  0  0  0
  5 10  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0000508

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-

> <INCHI_KEY>
HEBKCHPVOIAQTA-ZXFHETKHSA-N

> <FORMULA>
C5H12O5

> <MOLECULAR_WEIGHT>
152.1458

> <EXACT_MASS>
152.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.381408299515499

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3s,4S)-pentane-1,2,3,4,5-pentol

> <ALOGPS_LOGP>
-2.53

> <JCHEM_LOGP>
-3.099683906666666

> <ALOGPS_LOGS>
0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.742189661908146

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.760078510562963

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742034412471314

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
32.4411

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.64e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ribitol

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0000508

> <GENERIC_NAME>
Ribitol

> <SYNONYMS>
1,2,3,4,5-Pentanepentol; Adonit; Adonite; Adonitol; Pentitol; Ribitol

$$$$
