Mrv0541 05041409382D          

 66 66  0  0  1  0            999 V2000
   17.2577    5.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6775    8.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0810    5.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4469    6.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8667    9.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2702    6.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2326    9.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6361    6.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0559   10.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4594    6.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4219   10.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8254    7.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2452   10.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6487    7.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6111   11.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0146    8.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8379    8.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4344   11.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2038    9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8003   12.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7464    9.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6236   12.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1123   10.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9895   13.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6549   11.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8128   13.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0208   12.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1787   13.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5635   12.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0021   14.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9294   13.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5572   15.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7464   16.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3805   15.5979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3680   14.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4720   14.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4727   19.1665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.7333   19.5324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.5255   18.3432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0467   19.0751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.8389   17.8858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0995   18.2517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9106   15.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6487   14.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1593   19.6239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6805   20.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2649   17.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3073   19.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8917   17.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6424   16.9182    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.5185   16.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1913   14.8056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2890   17.0239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8379   14.9113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4129   17.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4657   16.9710    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.5572    9.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2953    7.7812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9231   16.2844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1415   19.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2220   20.1971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2121   18.8006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9939   19.8984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5783   17.5199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3601   18.6177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 35 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 31  1  0  0  0  0
 37 32  1  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  1  0  0  0  0
 42 40  1  0  0  0  0
 43 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 36  2  0  0  0  0
 45 37  2  0  0  0  0
 38 46  1  1  0  0  0
 39 47  1  6  0  0  0
 40 48  1  6  0  0  0
 41 49  1  6  0  0  0
 42 50  1  1  0  0  0
 53 33  1  0  0  0  0
 53 36  1  0  0  0  0
 54 34  1  0  0  0  0
 35 55  1  1  0  0  0
 55 37  1  0  0  0  0
 43 56  1  6  0  0  0
 57 51  1  0  0  0  0
 57 52  2  0  0  0  0
 57 54  1  0  0  0  0
 57 56  1  0  0  0  0
 58 17  1  0  0  0  0
 59 18  1  0  0  0  0
 35 60  1  1  0  0  0
 38 61  1  6  0  0  0
 39 62  1  1  0  0  0
 40 63  1  1  0  0  0
 41 64  1  1  0  0  0
 42 65  1  6  0  0  0
 43 66  1  1  0  0  0
M  CHG  1  51  -1
M  END
> <DATABASE_ID>
DB02144

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52)/p-1/b18-17+/t35-,38-,39-,40+,41-,42-,43-/m1/s1

> <INCHI_KEY>
PDLAMJKMOKWLAJ-OJERQSHOSA-M

> <FORMULA>
C43H80O13P

> <MOLECULAR_WEIGHT>
836.0613

> <EXACT_MASS>
835.533654158

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999989350152547

> <JCHEM_AVERAGE_POLARIZABILITY>
98.14468336744545

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-(hexadecanoyloxy)-3-{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphonato]oxy}propan-2-yl (9E)-octadec-9-enoate

> <ALOGPS_LOGP>
7.33

> <JCHEM_LOGP>
9.521271563333336

> <ALOGPS_LOGS>
-6.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.360530531715524

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8332552462032852

> <JCHEM_PKA_STRONGEST_BASIC>
-3.645813020424757

> <JCHEM_POLAR_SURFACE_AREA>
212.33999999999997

> <JCHEM_REFRACTIVITY>
219.7647000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.01e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02144

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02597

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,2-diacyl-sn-glycero-3-phosphoinositol

$$$$