Mrv0541 05041407512D          

 28 27  0  0  1  0            999 V2000
   -9.1263    2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4118    2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4118    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6974    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6974    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2684   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9829   -2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539   -3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -3.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 20 23  1  1  0  0  0
 24 21  2  0  0  0  0
 25 18  1  0  0  0  0
 25 21  1  0  0  0  0
 26  9  1  0  0  0  0
 27 10  1  0  0  0  0
 20 28  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03831

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(24)20(23)19-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-/t20-/m1/s1

> <INCHI_KEY>
JPJYKWFFJCWMPK-GDCKJWNLSA-N

> <FORMULA>
C21H40O4

> <MOLECULAR_WEIGHT>
356.5399

> <EXACT_MASS>
356.292659768

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1357252153840959e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
45.335446928698886

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z)-octadec-9-en-1-yl (2R)-2,3-dihydroxypropanoate

> <ALOGPS_LOGP>
6.54

> <JCHEM_LOGP>
5.813093239333333

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.347379661157788

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.944890688862479

> <JCHEM_PKA_STRONGEST_BASIC>
-3.042925550488145

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
104.55679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03831

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02220

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[(Z)-octadec-9-enyl] (2R)-2,3-bis(oxidanyl)propanoate

$$$$