
  Mrv1572012091519042D          

 46 45  0  0  1  0            999 V2000
   21.1277   -3.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2288   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5536   -4.5894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8784   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9039   -4.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2032   -4.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0267   -5.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5790   -4.1996    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1892   -3.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9688   -4.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2541   -3.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9292   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6043   -3.8098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1413   -5.3987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3004   -3.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0978   -3.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3004   -2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1079   -4.4925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4888   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4888   -3.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7747   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0605   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3464   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6323   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9181   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2039   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4898   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9507   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2365   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5223   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8082   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0941   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3799   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6658   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3122   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3122   -6.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5981   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8839   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1697   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7415   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0273   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5991   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8850   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  1  1  1  0  0  0
 13 12  1  0  0  0  0
  3 14  1  1  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 13 18  1  1  0  0  0
 19  6  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36  7  1  0  0  0  0
 37 36  2  0  0  0  0
 38 36  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB006447

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H60NO10P/c1-3-5-7-9-11-12-13-14-15-16-18-19-21-23-30(34)40-25-28(26-41-44(38,39)42-27-29(33)32(36)37)43-31(35)24-22-20-17-10-8-6-4-2/h12-13,28-29H,3-11,14-27,33H2,1-2H3,(H,36,37)(H,38,39)/b13-12-/t28-,29-/m1/s1

> <INCHI_KEY>
JNKIRRQKHTWMDX-QIBFXHHCSA-N

> <FORMULA>
C32H60NO10P

> <MOLECULAR_WEIGHT>
649.803

> <EXACT_MASS>
649.395484134

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
73.56384443076855

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-({[(2R)-2-(decanoyloxy)-3-[(9Z)-hexadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
6.464173118899273

> <ALOGPS_LOGS>
-6.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178396015655446

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991787523

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850063

> <JCHEM_POLAR_SURFACE_AREA>
171.68

> <JCHEM_REFRACTIVITY>
170.34440000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-{[(2R)-2-(decanoyloxy)-3-[(9Z)-hexadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
