Mrv1652310031619542D          

 82 82  0  0  1  0            999 V2000
    2.4454    7.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    8.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   10.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   10.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1612    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1612   10.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   10.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8756   10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8756   11.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   10.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   11.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   11.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1612   11.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   12.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1612   12.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   13.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   13.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   13.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   13.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   14.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   14.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   15.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   15.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   15.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   15.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   16.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   17.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   18.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   17.9506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0177   16.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   16.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783   21.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658   22.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658   20.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   21.4421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5408   22.1565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5408   20.7276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7322   16.7131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   16.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6033   21.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783   22.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783   20.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   21.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   23.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   23.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   24.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   20.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   20.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   16.7131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   19.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   17.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   22.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   20.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   23.5855    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   20.0131    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467    8.0506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8756    8.8756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   11.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   10.5256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5901   10.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5901   11.7631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    8.0506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    8.8756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   10.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   11.7631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   18.3631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   22.1565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   22.8710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   20.0131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   22.1565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   21.4421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   20.7276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0009945

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H82O16P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h8,10-11,13-14,16-18,20-21,39,42-47,50-53H,3-7,9,12,15,19,22-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b10-8-,13-11-,16-14-,18-17-,21-20-/t39-,42?,43?,44?,45-,46-,47+/m1/s1

> <INCHI_KEY>
XDPWHDYPIVOSGA-PLJINLMWSA-N

> <FORMULA>
C47H82O16P2

> <MOLECULAR_WEIGHT>
965.105

> <EXACT_MASS>
964.507810556

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
104.88258092207707

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,2R,3S)-3-({[(2R)-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyloxy]-3-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
6.55

> <JCHEM_LOGP>
9.728293565333335

> <ALOGPS_LOGS>
-5.30

> <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>
254.6297000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,3S)-3-{[(2R)-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyloxy]-3-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009945

> <GENERIC_NAME>
PIP(16:2(9Z,12Z)/22:3(10Z,13Z,16Z))

$$$$