Mrv1652310031619562D          

 84 84  0  0  1  0            999 V2000
   20.5874    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5874    1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3019    1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3019    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0164    2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0164    3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7309    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5849    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7309    4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4453    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4453    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7309    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7283    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7309    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4453    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4427    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1598    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1572    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8743    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8717    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8743    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5862    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1598    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3006    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4453    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0151    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7309    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7296    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1585   10.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7296   10.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8730    9.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5874    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4440   11.3802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8730    8.9052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0164    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4440    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381   13.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1256   13.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1256   12.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8881   13.1112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3006   13.8256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3006   12.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4440   12.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0164    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4440    9.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3631   13.1112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381   14.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381   11.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631   13.1112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0151   14.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5862   15.6671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   15.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5862   10.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   10.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1585   10.1427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3019    8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0151   11.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1585    8.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8881   14.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8881   11.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3006   15.2546    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.3006   10.9677    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.1598    4.7802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1598    6.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.0164    6.8427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1598    8.0802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5887    7.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.5887    8.9052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4440   10.5552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5874    9.3177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   13.8256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   14.5401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   11.6822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756   13.8256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   13.1112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756   12.3967    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
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
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  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
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 50 84  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0010006

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CC([H])=C([H])C\C([H])=C(\[H])CCCC(=O)OC[C@]([H])(COC[C@@]([H])(O)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)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C50H92O18P2/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-43(52)64-40-42(66-44(53)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)39-63-37-41(51)38-65-70(61,62)68-50-47(56)45(54)46(55)49(48(50)57)67-69(58,59)60/h17,19,22-23,27,29,41-42,45-51,54-57H,3-16,18,20-21,24-26,28,30-40H2,1-2H3,(H,61,62)(H2,58,59,60)/b19-17-,23-22-,29-27-/t41-,42+,45?,46?,47?,48-,49-,50+/m1/s1

> <INCHI_KEY>
RYVVVONHMHVHPL-SRXXCYCZSA-N

> <FORMULA>
C50H92O18P2

> <MOLECULAR_WEIGHT>
1043.216

> <EXACT_MASS>
1042.575890118

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
162

> <JCHEM_AVERAGE_POLARIZABILITY>
115.4899366330579

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-hydroxy-3-[(2S)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-(octadecanoyloxy)propoxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
6.69

> <JCHEM_LOGP>
9.774826428333334

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.916888817221567

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.075730397895427

> <JCHEM_PKA_STRONGEST_BASIC>
-3.393260489050557

> <JCHEM_POLAR_SURFACE_AREA>
285.5

> <JCHEM_REFRACTIVITY>
269.40250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-2-hydroxy-3-[(2S)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-(octadecanoyloxy)propoxy]propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010006

> <GENERIC_NAME>
PIP(20:3(5Z,8Z,11Z)/18:0)

$$$$