Mrv0541 02241203582D          

 56 55  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
    4.7713   -4.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2003   -4.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9147   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6292   -4.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0581   -4.5893    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
   10.4871   -4.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2016   -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
   12.6305   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3450   -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
    2.7368   -5.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4513   -5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -5.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5947   -5.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3091   -5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0236   -5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7381   -5.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4526   -5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1671   -5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8815   -5.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5960   -5.3689    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
   12.0249   -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  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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34  6  1  0  0  0  0
 34 35  2  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  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  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
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55  7  1  0  0  0  0
 55 56  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012360

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H76NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,38-39H,3-10,12,14-16,19,21,23-37,43H2,1-2H3,(H,46,47)(H,48,49)/b13-11-,18-17-,22-20-/t38-,39+/m1/s1

> <INCHI_KEY>
AURXVWGKRCWXBT-BDVHGAHCSA-N

> <FORMULA>
C42H76NO10P

> <MOLECULAR_WEIGHT>
786.0273

> <EXACT_MASS>
785.520684169

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
92.51141890861705

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-3-(hexadecanoyloxy)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
10.186016455565937

> <ALOGPS_LOGS>
-7.01

> <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>
218.58760000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.70e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2R)-3-(hexadecanoyloxy)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012360

> <GENERIC_NAME>
PS(16:0/20:3(8Z,11Z,14Z))

$$$$