PVC
  Mrv0541 02241214062D          

 32 31  0  0  0  0            999 V2000
    4.2465    0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465    0.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321   -0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175    0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030   -0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884    0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740   -0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406    0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7552   -0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696    0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842   -0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8987    0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6133   -0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277    0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6756    0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3901   -0.2551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1046    0.1574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8192   -0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5336    0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5336    0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2482   -0.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8192   -1.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1046    0.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3901   -1.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9611   -0.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2482    1.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8192    1.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0423   -0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7568    0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4713   -0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3901    0.3288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1046   -0.4266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 25  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  6  0  0  0
 16 31  1  6  0  0  0
 17 18  1  0  0  0  0
 17 23  1  6  0  0  0
 17 32  1  6  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08438

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(COC(=O)CCCCCCCCCCCCCCC)[C@@]([H])(O)C(\O)=C(\O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H40O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)30-16-17(23)19(25)20(26)21(27)22(28)29/h17,19,23,25-27H,2-16H2,1H3,(H,28,29)/b21-20-/t17-,19+/m0/s1

> <INCHI_KEY>
XWTWKBKNEMLBKW-KCWNHAIFSA-N

> <FORMULA>
C22H40O8

> <MOLECULAR_WEIGHT>
432.5482

> <EXACT_MASS>
432.272318256

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7815297309767453

> <JCHEM_AVERAGE_POLARIZABILITY>
49.76404489093028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,4R,5S)-6-(hexadecanoyloxy)-2,3,4,5-tetrahydroxyhex-2-enoic acid

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
4.109690568666666

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.475875234995233

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8581862209216715

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5594658794715897

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
114.11569999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08438

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2E,4R,5S)-2,3,4,5-TETRAHYDROXY-6-(PALMITOYLOXY)HEX-2-ENOIC ACID

$$$$