Mrv1652303252017082D          

 57 56  0  0  1  0            999 V2000
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   20.4924   -3.5790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   21.8427   -3.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1422   -3.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9656   -4.3586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5178   -3.1893    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.1281   -2.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.1929   -2.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8680   -3.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5432   -2.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   21.0802   -4.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8561   -2.7628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1195   -2.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9311   -2.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7106   -3.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4251   -3.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1395   -3.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8540   -3.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5685   -3.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2829   -3.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9974   -3.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7119   -3.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4263   -3.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1408   -3.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8553   -3.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698   -3.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2843   -3.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9988   -3.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7132   -3.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4277   -3.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4277   -2.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1049   -4.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195   -4.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5339   -4.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3919   -4.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1063   -4.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8222   -4.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.5962   -3.1274    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.3362   -3.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9608   -2.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2316   -3.8675    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
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 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  2 14  1  1  0  0  0
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 12 17  1  1  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 56 54  1  0  0  0  0
 57 54  1  0  0  0  0
 15 54  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096735

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H72O13P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(43)53-38(36-52-55(47,48)51-34-37(41)33-50-54(44,45)46)35-49-39(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13-14,16-18,22,24,37-38,41H,3-10,12,15,19-21,23,25-36H2,1-2H3,(H,47,48)(H2,44,45,46)/b13-11-,16-14-,18-17-,24-22-/t37-,38+/m0/s1

> <INCHI_KEY>
XOGCLRCMEFZZTR-OZTJURSHSA-N

> <FORMULA>
C40H72O13P2

> <MOLECULAR_WEIGHT>
822.9394

> <EXACT_MASS>
822.444815414

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
90.34128012069789

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-3-({[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid

> <ALOGPS_LOGP>
6.81

> <JCHEM_LOGP>
10.254936191333332

> <ALOGPS_LOGS>
-5.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.0402061436989314

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3548792964151186

> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644

> <JCHEM_POLAR_SURFACE_AREA>
195.35

> <JCHEM_REFRACTIVITY>
219.85020000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096735

> <GENERIC_NAME>
PGP(16:1(9Z)/18:3(6Z,9Z,12Z))

$$$$