Mrv0541 05041409332D          

 34 33  0  0  1  0            999 V2000
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    5.8263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098    5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    6.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6499    4.6993    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.8249    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    5.4138    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.8263    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  1  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
 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 20 24  1  6  0  0  0
 21 25  1  6  0  0  0
 26 22  2  0  0  0  0
 29 17  1  0  0  0  0
 29 22  1  0  0  0  0
 30 18  1  0  0  0  0
 31 19  1  0  0  0  0
 32 27  1  0  0  0  0
 32 28  2  0  0  0  0
 32 30  1  0  0  0  0
 32 31  1  0  0  0  0
 20 33  1  6  0  0  0
 21 34  1  6  0  0  0
M  CHG  1  27  -1
M  END
> <DATABASE_ID>
DB03438

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(CO)COP([O-])(=O)OC[C@@]([H])(O)COC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/p-1/t20-,21-/m0/s1

> <INCHI_KEY>
BVJSKAUUFXBDOB-SFTDATJTSA-M

> <FORMULA>
C22H44O9P

> <MOLECULAR_WEIGHT>
483.5531

> <EXACT_MASS>
483.272294518

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999927843426515

> <JCHEM_AVERAGE_POLARIZABILITY>
54.537315744506756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-{[(2S)-2,3-dihydroxypropyl phosphonato]oxy}-2-hydroxypropyl hexadecanoate

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
4.015997617000001

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.347338041770165

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8910572097593832

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483553

> <JCHEM_POLAR_SURFACE_AREA>
145.57999999999998

> <JCHEM_REFRACTIVITY>
120.59579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03438

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02571

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Lysophosphatidylglycerol

$$$$