Mrv0541 02241201142D          

 57 56  0  0  1  0            999 V2000
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   21.5179   -9.3610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8427   -8.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8681   -9.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9910  -10.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5432   -8.9712    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.1534   -8.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9330   -9.6463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2183   -8.5814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8934   -8.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5685   -8.5814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   22.1056  -10.1703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.8815   -8.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1449   -7.8965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9565   -7.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3070   -8.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7360   -8.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4504   -9.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1649   -8.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8794   -9.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5939   -9.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3084   -8.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0228   -9.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4518   -8.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1662   -9.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8808   -9.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5952   -8.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3097   -9.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0242   -8.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7386   -9.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4531   -8.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4531   -8.1235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7015  -10.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2739  -10.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0010668

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H75O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21-22,24-25,27-28,30,41-42,45-46H,3-11,13,15-16,20,23,26,29,31-40H2,1-2H3,(H,49,50)/b14-12-,19-17-,21-18-,24-22-,27-25-,30-28-/t41-,42+/m0/s1

> <INCHI_KEY>
BPWRRMJSZUWBTG-HPSNECGISA-N

> <FORMULA>
C44H75O10P

> <MOLECULAR_WEIGHT>
795.0341

> <EXACT_MASS>
794.509785132

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
92.29611561387455

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.90

> <JCHEM_LOGP>
11.432933569333336

> <ALOGPS_LOGS>
-6.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771906326

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002

> <JCHEM_REFRACTIVITY>
229.61450000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.08e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010668

> <GENERIC_NAME>
PG(18:3(6Z,9Z,12Z)/20:3(5Z,8Z,11Z))

$$$$