Mrv1652310031619542D          

 78 78  0  0  1  0            999 V2000
    8.8539   18.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   15.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   17.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   16.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   17.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   16.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   16.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   16.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   16.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   16.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   15.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   17.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   14.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   17.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   14.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   18.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   13.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789   13.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   14.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164   14.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   18.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289   15.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   18.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164   16.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   18.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289   16.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   19.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164   17.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   19.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289   18.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   20.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164   18.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   20.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289   19.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   21.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289   22.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164   21.7657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8539   21.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164   20.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243   23.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243   24.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099   22.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954   24.0197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7099   24.4322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9954   23.1947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4414   21.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   20.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388   22.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388   24.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099   21.9572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809   24.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8368   24.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0118   26.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388   26.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520   23.6072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9789   23.9091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789   21.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539   22.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289   21.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099   25.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809   22.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243   25.6697    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664   23.1947    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   18.1934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   16.7644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   15.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   13.9065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   13.1921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   13.1921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289   13.9065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539   15.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5039   22.4802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388   23.6072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243   24.8447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954   22.3697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954   24.8447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099   23.6072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809   23.6072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0009932

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C45H80O16P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)59-37(35-57-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h5,7,11,13,17-18,20,22,37,40-45,48-51H,3-4,6,8-10,12,14-16,19,21,23-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b7-5-,13-11-,18-17-,22-20-/t37-,40?,41?,42?,43-,44-,45+/m1/s1

> <INCHI_KEY>
MWPBVZKXEWWZAE-USTRDKSPSA-N

> <FORMULA>
C45H80O16P2

> <MOLECULAR_WEIGHT>
939.067

> <EXACT_MASS>
938.492160492

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
102.46407182861404

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,2R,3S)-3-({[(2R)-3-(hexadecanoyloxy)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
6.38

> <JCHEM_LOGP>
9.201077892000002

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9166523982543264

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0756803498311691

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6477611462617663

> <JCHEM_POLAR_SURFACE_AREA>
256.03999999999996

> <JCHEM_REFRACTIVITY>
244.3111000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,3S)-3-{[(2R)-3-(hexadecanoyloxy)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009932

> <GENERIC_NAME>
PIP(16:0/20:4(8Z,11Z,14Z,17Z))

$$$$