
  Mrv0541 02241201212D          

 46 45  0  0  1  0            999 V2000
   21.3022   -6.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6271   -6.9762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9520   -6.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9773   -6.9762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2768   -6.9762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1003   -7.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6524   -6.5864    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.2627   -5.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0422   -7.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3275   -6.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2148   -7.7855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2397   -7.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9542   -8.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6687   -7.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3831   -8.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0976   -7.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8121   -8.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5266   -8.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2411   -7.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9555   -8.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6700   -8.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3845   -7.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0989   -8.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8135   -7.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5279   -8.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2424   -7.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9569   -8.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6713   -7.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3858   -8.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3858   -8.9933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5598   -6.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8427   -6.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1257   -6.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4086   -6.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6916   -6.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9745   -6.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2574   -6.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5518   -6.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8348   -6.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1177   -6.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4006   -6.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6836   -6.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9665   -6.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2494   -6.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5324   -6.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   -6.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
  2 11  1  1  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
  6 29  1  0  0  0  0
 32 31  2  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
  5 31  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000815

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCCCCCCCCC\C=C/OC[C@]([H])(COP(=O)(O)O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C37H69O7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(38)44-36(35-43-45(39,40)41)34-42-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,31,33,36H,3-10,12,14-16,18,20-30,32,34-35H2,1-2H3,(H2,39,40,41)/b13-11-,19-17-,33-31-/t36-/m1/s1

> <INCHI_KEY>
OLCTYLMZTXKGKH-BBNWHMLASA-N

> <FORMULA>
C37H69O7P

> <MOLECULAR_WEIGHT>
656.9133

> <EXACT_MASS>
656.478091074

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
79.88975779918152

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphonic acid

> <ALOGPS_LOGP>
9.27

> <JCHEM_LOGP>
12.437596408333334

> <ALOGPS_LOGS>
-6.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.343601290135017

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3177731688714087

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743393189193

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
190.3455

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.32e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
