Mrv1652303252017092D          

 61 60  0  0  1  0            999 V2000
   21.8881   -3.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2130   -3.5763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5379   -3.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5633   -3.5763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8628   -3.5763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6862   -4.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2383   -3.1866    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.8486   -2.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6282   -3.8617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9135   -2.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5886   -3.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2637   -2.7968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.9389   -3.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8008   -4.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5767   -2.7601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8400   -2.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6517   -2.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0021   -3.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7165   -3.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4310   -3.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1455   -3.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8600   -3.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5745   -3.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2890   -3.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0034   -3.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7179   -3.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4324   -3.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1469   -3.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8614   -3.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5759   -3.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2904   -3.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0048   -3.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7193   -3.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4338   -3.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1482   -3.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1482   -2.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3965   -4.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1109   -4.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8255   -4.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5399   -4.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2545   -4.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9688   -4.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6834   -4.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3978   -4.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1124   -4.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8268   -4.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5414   -4.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2558   -4.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9703   -4.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6847   -4.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3993   -4.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1136   -4.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8283   -4.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5426   -4.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2572   -4.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9716   -4.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9714   -5.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3167   -3.1247    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.0568   -3.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6814   -2.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9521   -3.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  2 14  1  1  0  0  0
 13 15  1  0  0  0  0
 12 16  1  6  0  0  0
 12 17  1  1  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  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  1  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
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 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
  5 35  1  0  0  0  0
 37 38  1  0  0  0  0
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 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
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 56 57  2  0  0  0  0
 59 58  2  0  0  0  0
 60 58  1  0  0  0  0
 61 58  1  0  0  0  0
 15 58  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096747

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H80O13P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(47)57-42(40-56-59(51,52)55-38-41(45)37-54-58(48,49)50)39-53-43(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,41-42,45H,3-10,12,14-16,18,20-21,23,25-27,29,31-40H2,1-2H3,(H,51,52)(H2,48,49,50)/b13-11-,19-17-,24-22-,30-28-/t41-,42+/m0/s1

> <INCHI_KEY>
RMHBMXNEPLYWBK-QPQYMHNXSA-N

> <FORMULA>
C44H80O13P2

> <MOLECULAR_WEIGHT>
879.0457

> <EXACT_MASS>
878.50741567

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
100.29022649820713

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
7.73

> <JCHEM_LOGP>
12.033210851333333

> <ALOGPS_LOGS>
-6.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.040206143698788

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3548792964147385

> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644

> <JCHEM_POLAR_SURFACE_AREA>
195.35

> <JCHEM_REFRACTIVITY>
238.25420000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.90e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propoxy)phosphoryl]oxy}propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096747

> <GENERIC_NAME>
PGP(18:0/20:4(5Z,8Z,11Z,14Z))

$$$$