Mrv0541 02241201082D          

 57 56  0  0  1  0            999 V2000
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   19.5536  -10.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.9038  -10.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2540   -9.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9291   -9.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1806   -8.6331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4863   -9.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2008  -10.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9152   -9.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3442   -9.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0586  -10.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7731   -9.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4876  -10.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2020   -9.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9165  -10.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6310   -9.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3454  -10.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4889   -9.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4889   -8.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083  -11.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0010582

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H77O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24,26,30,32,41-42,45-46H,3-10,12,14-16,19,22-23,25,27-29,31,33-40H2,1-2H3,(H,49,50)/b13-11-,18-17-,21-20-,26-24-,32-30-/t41-,42+/m0/s1

> <INCHI_KEY>
FATXSYDWISDRSW-WFYRZQIBSA-N

> <FORMULA>
C44H77O10P

> <MOLECULAR_WEIGHT>
797.0499

> <EXACT_MASS>
796.525435196

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
93.7241843369866

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-(hexadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.31

> <JCHEM_LOGP>
11.794855226000001

> <ALOGPS_LOGS>
-7.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771412285

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002

> <JCHEM_REFRACTIVITY>
228.49790000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.95e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-(hexadecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010582

> <GENERIC_NAME>
PG(16:0/22:5(4Z,7Z,10Z,13Z,16Z))

$$$$