
  Mrv0541 10241215402D          

 52 52  0  0  1  0            999 V2000
    6.5408   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.7947   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    0.4125    0.0000 C   0  0  1  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
    7.2552    0.4125    0.0000 O   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
    6.5408    1.6500    0.0000 O   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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8276    0.8250    0.0000 C   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
   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
   21.5447   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842   -3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9697   -4.9500    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
 22 24  1  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
 10 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 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
 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
 47 49  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
M  CHG  2   6  -1  51  -1
M  END
> <DATABASE_ID>
M2MDB003986

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCC1CC1CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(N)C([O-])=O)OC(=O)CCCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H76NO10P/c1-4-5-25-34-29-35(34)26-21-17-15-19-22-27-38(42)48-30-36(31-49-52(46,47)50-32-37(41)40(44)45)51-39(43)28-23-18-14-12-10-8-6-7-9-11-13-16-20-24-33(2)3/h33-37H,4-32,41H2,1-3H3,(H,44,45)(H,46,47)/p-2/t34?,35?,36-,37?/m1/s1

> <INCHI_KEY>
LXGIGHZCFHMGRC-BPOCUFQESA-L

> <FORMULA>
C40H74NO10P

> <MOLECULAR_WEIGHT>
759.99

> <EXACT_MASS>
759.505034105

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
89.23386821055438

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-{[(2R)-3-{[8-(2-butylcyclopropyl)octanoyl]oxy}-2-[(17-methyloctadecanoyl)oxy]propyl phosphonato]oxy}propanoate

> <ALOGPS_LOGP>
7.50

> <JCHEM_LOGP>
9.446269486899272

> <ALOGPS_LOGS>
-7.08

> <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>
213.79180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.59e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-{[(2R)-3-{[8-(2-butylcyclopropyl)octanoyl]oxy}-2-[(17-methyloctadecanoyl)oxy]propyl phosphonato]oxy}propanoate

> <JCHEM_VEBER_RULE>
0

$$$$
