Mrv0541 02231216592D          

 13 13  0  0  0  0            999 V2000
   -0.4391    0.3808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4391   -0.4460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2778    0.7926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562    0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778   -0.8542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1493   -0.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880    0.3808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8664    0.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527    1.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880   -0.4460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2778   -1.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016    0.7891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982   -0.8577    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  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  7 12  1  6  0  0  0
 10 13  1  6  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03511

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1

> <INCHI_KEY>
AEMOLEFTQBMNLQ-BKBMJHBISA-N

> <FORMULA>
C6H10O7

> <MOLECULAR_WEIGHT>
194.1394

> <EXACT_MASS>
194.042652674

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998903561164441

> <JCHEM_AVERAGE_POLARIZABILITY>
16.26714957398753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-2.61226468

> <ALOGPS_LOGS>
0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.309229286068723

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2077910586517073

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686336570225478

> <JCHEM_POLAR_SURFACE_AREA>
127.45

> <JCHEM_REFRACTIVITY>
35.7908

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03511

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01661; DB03334

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
alpha-D-galacturonic acid

> <SYNONYMS>
alpha-D-galactopyranuronic acid; α-D-galactopyranuronic acid; α-D-galacturonic acid

$$$$