Mrv1652303252017092D          

 63 62  0  0  1  0            999 V2000
   22.5930   -3.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9179   -3.5839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2428   -3.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2681   -3.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5676   -3.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3911   -4.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9432   -3.1941    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.5535   -2.5189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3330   -3.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6183   -2.8043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2935   -3.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9686   -2.8043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.6438   -3.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5056   -4.3932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.2816   -2.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5450   -2.1194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.3566   -2.1194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7069   -3.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214   -3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1359   -3.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8503   -3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2794   -3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9939   -3.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7083   -3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4228   -3.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1373   -3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8517   -3.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5662   -3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2807   -3.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952   -3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7097   -3.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4242   -3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1387   -3.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8532   -3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8532   -2.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6725   -4.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3870   -4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1015   -4.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8159   -4.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5304   -4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2449   -4.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9593   -4.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6739   -4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3884   -4.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1029   -4.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8173   -4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5318   -4.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2463   -4.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9607   -4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6752   -4.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3897   -4.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1041   -4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8186   -4.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5331   -4.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2476   -4.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6766   -5.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0216   -3.1322    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.7617   -3.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3862   -2.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6570   -3.8723    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
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 25 24  1  0  0  0  0
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  5 35  1  0  0  0  0
 37 38  1  0  0  0  0
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 62 60  1  0  0  0  0
 63 60  1  0  0  0  0
 15 60  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096751

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H80O13P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(49)59-44(42-58-61(53,54)57-40-43(47)39-56-60(50,51)52)41-55-45(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,43-44,47H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-42H2,1-2H3,(H,53,54)(H2,50,51,52)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t43-,44+/m0/s1

> <INCHI_KEY>
AHTIFHAWZOGZIQ-JBZBJAAJSA-N

> <FORMULA>
C46H80O13P2

> <MOLECULAR_WEIGHT>
903.0671

> <EXACT_MASS>
902.50741567

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
101.12804259173456

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-3-({[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
7.85

> <JCHEM_LOGP>
12.198504867999999

> <ALOGPS_LOGS>
-6.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.04020614366377

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3548792963912315

> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644

> <JCHEM_POLAR_SURFACE_AREA>
195.35

> <JCHEM_REFRACTIVITY>
249.6894000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.90e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(octadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096751

> <GENERIC_NAME>
PGP(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

$$$$