Mrv0541 02241201092D          

 55 54  0  0  1  0            999 V2000
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   19.5536  -10.2449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   21.5789   -9.8552    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9291   -9.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6043   -9.4654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   20.1413  -11.0542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1806   -8.7804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9922   -8.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4863  -10.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2008   -9.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0586   -9.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7731   -9.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4876  -10.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2020   -9.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9165  -10.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6310   -9.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0599   -9.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4889   -9.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0010595

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H73O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13-14,16-18,20,22,26,28,39-40,43-44H,3-10,12,15,19,21,23-25,27,29-38H2,1-2H3,(H,47,48)/b13-11-,16-14-,18-17-,22-20-,28-26-/t39-,40+/m0/s1

> <INCHI_KEY>
JJRJXJATUPOSGC-JHDARNQCSA-N

> <FORMULA>
C42H73O10P

> <MOLECULAR_WEIGHT>
768.9968

> <EXACT_MASS>
768.494135068

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
89.15749471672162

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.74

> <JCHEM_LOGP>
10.905717896

> <ALOGPS_LOGS>
-6.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771906348

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002

> <JCHEM_REFRACTIVITY>
219.29590000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.68e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010595

> <GENERIC_NAME>
PG(16:1(9Z)/20:4(5Z,8Z,11Z,14Z))

$$$$