Mrv1652309122118372D          

 58 58  0  0  1  0            999 V2000
    5.3999   -8.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2910   -7.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5283   -7.6081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8745   -8.1114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4193   -6.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566   -6.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477   -5.6580    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299   -5.7670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3654   -5.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387   -4.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0924   -4.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835   -3.5192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2208   -3.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5671   -3.7080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044   -3.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954   -2.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506   -3.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596   -4.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059   -5.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106   -5.4064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7877   -6.2311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1071   -6.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649   -6.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682   -5.8540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8929   -5.8768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020   -5.1733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8786   -4.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437   -3.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -2.9907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4317   -2.8416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0855   -2.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621   -1.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273   -0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039   -0.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691    0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6372   -3.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999   -3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089   -4.1483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537   -2.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8163   -3.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4701   -2.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2328   -2.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8865   -2.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6492   -2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3029   -2.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0656   -2.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1746   -3.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5208   -3.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6298   -4.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3925   -5.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5014   -5.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2641   -6.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9179   -5.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6806   -5.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3343   -5.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0970   -5.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7507   -5.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 12 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0269640

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)C\C=C/C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@H](O)CCCCC)COP(O)(=O)OC[C@@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C44H77O13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-28-44(51)57-38(35-56-58(52,53)55-33-37(47)32-45)34-54-43(50)27-24-23-26-39-40(42(49)31-41(39)48)30-29-36(46)25-21-6-4-2/h9-10,12-13,23-24,29-30,36-42,45-49H,3-8,11,14-22,25-28,31-35H2,1-2H3,(H,52,53)/b10-9-,13-12-,24-23-,30-29+/t36-,37+,38-,39+,40-,41+,42-/m1/s1

> <INCHI_KEY>
SBYSLUVFILPBJT-TZNLBUOOSA-N

> <FORMULA>
C44H77O13P

> <MOLECULAR_WEIGHT>
845.061

> <EXACT_MASS>
844.510179537

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
96.31255663535467

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-{[(3Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentyl]pent-3-enoyl]oxy}-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxy][(2S)-2,3-dihydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
7.456817175666668

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.586611654574046

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8909057940334373

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6264437319451166

> <JCHEM_POLAR_SURFACE_AREA>
209.50999999999996

> <JCHEM_REFRACTIVITY>
230.13120000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.39e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[(3Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentyl]pent-3-enoyl]oxy}-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxy((2S)-2,3-dihydroxypropoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0269640

> <GENERIC_NAME>
PG(5-iso PGF2VI/20:2(11Z,14Z))

$$$$