Mrv0541 05041403392D          

 28 27  0  0  1  0            999 V2000
    5.3988    0.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7859    0.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1731    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2099   -0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154   -1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0025   -1.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228   -1.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7767   -0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1638   -0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412   -2.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5970   -0.4857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9841   -0.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3712    0.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357   -1.5153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2283   -1.7441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7583    0.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0485   -1.8585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8320   -0.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265   -2.5450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5602    1.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5510    0.3152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9749   -1.1721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3620   -0.8289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044   -0.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430   -1.2865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301   -0.9433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 13  1  1  1  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  2  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15  3  1  4  0  0  0
 15  9  1  0  0  0  0
 15 10  2  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  6  0  0  0
 17  7  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
 20 12  1  0  0  0  0
 17 21  1  6  0  0  0
 22 18  2  0  0  0  0
 23 18  1  0  0  0  0
 24  9  1  0  0  0  0
 25 10  1  0  0  0  0
 13 26  1  6  0  0  0
 16 27  1  1  0  0  0
 17 28  1  6  0  0  0
M  END
> <DATABASE_ID>
DB07740

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C(C(O)=O)=C(C)C(\[H])=C(/C)C[C@]([H])(C)CCCC[C@@]([H])(O)[C@@]([H])(CO)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O5/c1-13(8-14(2)9-15(3)10-18(22)23)6-4-5-7-17(21)16(11-19)12-20/h9-11,13,16-17,20-21H,4-8,12H2,1-3H3,(H,22,23)/b14-9+,15-10?/t13-,16-,17-/m1/s1

> <INCHI_KEY>
CJCDMTWCUXKYGF-QPILVHKNSA-N

> <FORMULA>
C18H30O5

> <MOLECULAR_WEIGHT>
326.4278

> <EXACT_MASS>
326.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9927854033892266

> <JCHEM_AVERAGE_POLARIZABILITY>
36.30598196602836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4E,7R,12R,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoic acid

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.329634957666667

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.595555714600883

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.861358404272842

> <JCHEM_PKA_STRONGEST_BASIC>
-2.692524532624769

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
91.80879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07740

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(7R,12R,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoic acid

$$$$