Mrv1718006211812252D          

 51 49  0  0  0  0            999 V2000
   -2.6329   -4.2364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014   -4.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055   -4.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741   -4.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782   -5.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334   -5.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492   -6.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8608   -6.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765   -7.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882   -7.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5039   -7.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3155   -7.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312   -8.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5429   -8.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9389   -9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7703   -9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1662   -9.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055   -3.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014   -2.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055   -2.1182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6928   -2.5339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -1.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055   -0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055    0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898    1.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055    2.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898    2.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055    3.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898    4.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055    4.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898    5.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055    6.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898    7.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055    7.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898    8.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898    9.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172   -0.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0983   -1.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111   -2.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237   -1.7222    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2364   -1.3066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9293   -1.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6419   -1.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6419   -0.4949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3546   -1.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3546   -2.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080   -1.0096    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.9196   -2.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1662   -4.2364    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 18  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  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  2  0  0  0  0
 24 25  1  0  0  0  0
 25 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
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 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
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 49  1  0  0  0  0
 42 50  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
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  CHG  2  49  -1  51   1
M  END
> <DATABASE_ID>
DB14105

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H75O10P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h35-36,39-40H,3-34H2,1-2H3,(H,43,44);/q;+1/p-1/t35?,36-;/m1./s1

> <INCHI_KEY>
LDWIWSHBGAIIMV-ODZMYOIVSA-M

> <FORMULA>
C38H74NaO10P

> <MOLECULAR_WEIGHT>
744.964

> <EXACT_MASS>
744.49172986

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
88.80579629492848

> <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 hexadecanoate

> <ALOGPS_LOGP>
8.32

> <JCHEM_LOGP>
10.937051519333334

> <ALOGPS_LOGS>
-6.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908386

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
151.65

> <JCHEM_REFRACTIVITY>
194.18720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14105

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sodium 1,2-Dipalmitoyl-sn-glycero-3-phospho-(1'-rac-glycerol)

> <SYNONYMS>
1,2-dipalmitoyl-sn-glycero-3-phosphorylglycerol sodium salt; L-DPPG-Na; R-DPPG-Na

> <PRODUCTS>
LumaSon; Lumason

$$$$