Mrv0541 10241215412D          

 56 56  0  0  1  0            999 V2000
   10.8276   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8276   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.2237   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3987    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8276    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2565    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9710    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6855    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3999    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1144    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2578    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9723    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6868    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4012    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1157    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8302    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5447    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2591    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9736    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6881    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9736   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421   -3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.2565   -2.4750    0.0000 O   0  0  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
  5  7  2  0  0  0  0
  5  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  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 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  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 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
 10 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 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  1  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
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
  2 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
M  CHG  2   6  -1  55  -1
M  END
> <DATABASE_ID>
M2MDB004006

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCC1CC1CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(N)C([O-])=O)OC(=O)CCCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H84NO10P/c1-4-5-6-24-29-38-33-39(38)30-25-20-16-14-18-21-26-31-42(46)52-34-40(35-53-56(50,51)54-36-41(45)44(48)49)55-43(47)32-27-22-17-13-11-9-7-8-10-12-15-19-23-28-37(2)3/h37-41H,4-36,45H2,1-3H3,(H,48,49)(H,50,51)/p-2/t38?,39?,40-,41?/m1/s1

> <INCHI_KEY>
WUHZVPDIZMTRHA-JIGNOSLQSA-L

> <FORMULA>
C44H82NO10P

> <MOLECULAR_WEIGHT>
816.0963

> <EXACT_MASS>
815.567634361

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
97.56448372971045

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-{[(2R)-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-2-[(17-methyloctadecanoyl)oxy]propyl phosphonato]oxy}propanoate

> <ALOGPS_LOGP>
8.10

> <JCHEM_LOGP>
11.224544146899273

> <ALOGPS_LOGS>
-7.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.17839601565545

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991787514

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850063

> <JCHEM_POLAR_SURFACE_AREA>
177.34

> <JCHEM_REFRACTIVITY>
232.19580000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.95e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-{[(2R)-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-2-[(17-methyloctadecanoyl)oxy]propyl phosphonato]oxy}propanoate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23616

> <GENERIC_NAME>
PS(19:0cycv8c/19:iso)

$$$$