
  Mrv0541 10241215422D          

 55 54  0  0  1  0            999 V2000
   28.7565  -14.9526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710  -14.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710  -13.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855  -13.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855  -12.4776    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.3605  -12.4776    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   31.0105  -12.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855  -11.6526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999  -11.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999  -10.4151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.1855  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710  -10.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565   -9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144  -10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289  -11.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447  -10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7591  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7591   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4736   -8.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1881   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9025   -8.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6170   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3315   -8.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0460   -9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7604   -8.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855  -14.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999  -14.5401    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   30.1855  -15.7776    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
 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
 30 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  2  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
  2 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
M  CHG  2   6  -1  54  -1
M  END
> <DATABASE_ID>
M2MDB004018

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COP([O-])(=O)OCC(N)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C43H82NO10P/c1-4-5-6-7-8-9-10-11-12-15-19-22-25-28-31-34-42(46)54-39(36-52-55(49,50)53-37-40(44)43(47)48)35-51-41(45)33-30-27-24-21-18-16-13-14-17-20-23-26-29-32-38(2)3/h11-12,38-40H,4-10,13-37,44H2,1-3H3,(H,47,48)(H,49,50)/p-2/b12-11-/t39-,40?/m1/s1

> <INCHI_KEY>
VKZSRAUQABMPLV-AWQHUTMPSA-L

> <FORMULA>
C43H80NO10P

> <MOLECULAR_WEIGHT>
802.0698

> <EXACT_MASS>
801.551984297

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
95.64331810958596

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-{[(2R)-3-[(17-methyloctadecanoyl)oxy]-2-[(9Z)-octadec-9-enoyloxy]propyl phosphonato]oxy}propanoate

> <ALOGPS_LOGP>
8.13

> <JCHEM_LOGP>
11.196878865232605

> <ALOGPS_LOGS>
-7.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <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>
230.61840000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.46e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-{[(2R)-3-[(17-methyloctadecanoyl)oxy]-2-[(9Z)-octadec-9-enoyloxy]propyl phosphonato]oxy}propanoate

> <JCHEM_VEBER_RULE>
0

$$$$
