Mrv1652312081619472D          

 52 50  0  0  1  0            999 V2000
   15.3730   -9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020   -9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309   -9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599   -9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888   -9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177   -9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467   -9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756   -9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901   -8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046   -9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335   -9.7006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.2335  -10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480  -10.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480  -11.7631    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480  -12.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1230  -11.7631    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   29.7730  -11.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855  -12.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0105  -12.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230  -11.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2480  -11.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230  -13.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480   -9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624   -9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624  -10.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914   -9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5203   -9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2348   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9493   -9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782   -9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0927   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0927   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8072   -8.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5216   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2361   -8.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9506   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6650   -8.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3795   -8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0940   -8.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2980  -11.7631    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 20 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  CHG  2  25  -1  52   1
M  END
> <DATABASE_ID>
DBSALT001590

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H77O10P.Na/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2;/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46);/q;+1/p-1/b18-17-;/t37?,38-;/m1./s1

> <INCHI_KEY>
FJXDNGDRHUDFST-XQYKCTAGSA-M

> <FORMULA>
C40H76NaO10P

> <MOLECULAR_WEIGHT>
771.002

> <EXACT_MASS>
770.50737993

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
91.22704316545685

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (2R)-1-[(2,3-dihydroxypropyl phosphono)oxy]-3-(hexadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
8.58

> <JCHEM_LOGP>
11.464267192666668

> <ALOGPS_LOGS>
-7.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
151.65

> <JCHEM_REFRACTIVITY>
204.50579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.26e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (2R)-1-[(2,3-dihydroxypropyl phosphono)oxy]-3-(hexadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001590

> <NAME>
1-palmitoyl-2-oleoyl-sn-glycero-3-(phospho-rac-(1-glycerol)), sodium salt

> <DRUG_DRUGBANK_ID>
DB11331

> <DRUG_NAME>
1-Palmitoyl-2-oleoyl-sn-glycero-3-(phospho-rac-(1-glycerol))

> <CAS_NUMBER>
268550-95-4

> <UNII>
T52TI8BMQ6

$$$$