Mrv0541 02241203572D          

 50 49  0  0  1  0            999 V2000
   21.1271   -3.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2283   -4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5532   -4.5893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8780   -4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9034   -4.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2028   -4.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0263   -5.3689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5785   -4.1995    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1887   -3.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9683   -4.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2536   -3.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9287   -4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6038   -3.8097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1409   -5.3986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2999   -3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0972   -3.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2999   -2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1074   -4.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9146   -4.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3436   -4.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0581   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7726   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4870   -4.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2015   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9160   -4.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6304   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3449   -4.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0594   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7739   -4.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4884   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4884   -3.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5948   -5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3093   -5.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0237   -5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7382   -5.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4527   -5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1671   -5.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8816   -5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5961   -5.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3105   -5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0250   -5.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7395   -5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4539   -5.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1684   -5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8829   -5.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5974   -5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3118   -5.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3118   -6.6064    0.0000 O   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
  3  7  1  6  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 12  1  0  0  0  0
  3 14  1  1  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13  1  1  6  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  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  6  1  0  0  0  0
 32 33  2  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
 48 49  1  0  0  0  0
 49  7  1  0  0  0  0
 49 50  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012343

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H68NO10P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-35(39)47-32(30-45-48(42,43)46-31-33(37)36(40)41)29-44-34(38)27-25-23-21-19-17-14-12-10-8-6-4-2/h10,12,32-33H,3-9,11,13-31,37H2,1-2H3,(H,40,41)(H,42,43)/b12-10-/t32-,33+/m1/s1

> <INCHI_KEY>
WZBGKKQULJHEDP-IFXDCNQFSA-N

> <FORMULA>
C36H68NO10P

> <MOLECULAR_WEIGHT>
705.8996

> <EXACT_MASS>
705.458083913

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
82.57928152657784

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
8.24244777889927

> <ALOGPS_LOGS>
-6.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178396015655446

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991787528

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850061

> <JCHEM_POLAR_SURFACE_AREA>
171.68

> <JCHEM_REFRACTIVITY>
188.74840000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012343

> <GENERIC_NAME>
PS(14:1(9Z)/16:0)

$$$$