Mrv1652310031619522D          

 68 68  0  0  1  0            999 V2000
   17.6016   17.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7758   15.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7783   17.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   14.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3209   16.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843   14.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4976   16.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076   14.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0402   16.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8735   13.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2169   16.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969   13.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7595   15.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0628   12.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1254   14.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861   12.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6680   14.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8447   14.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   11.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4788   14.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6555   14.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0753   11.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1981   14.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4412   11.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5640   13.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645   10.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1066   12.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6304   10.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4725   12.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4537   10.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0151   11.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8197    9.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2896    9.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1981    7.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8322    8.5852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3811   10.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6430    9.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0070    5.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7464    5.9181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3204    6.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7992    6.7414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3732    6.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1126    7.1988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2044   10.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1004   10.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9541    4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4330    5.4607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5809    5.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5386    7.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6866    7.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9362    9.1661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7922    8.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9237   10.0112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0214    7.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0089    8.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1654    8.0221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4788    8.4795    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.8510   16.9828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9362   15.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0339   13.3913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3873   13.4970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6555    8.5323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6936    5.0948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4858    6.2840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6338    6.4670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0598    6.3755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4260    7.6562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8520    7.5647    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
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 35 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 31  1  0  0  0  0
 37 32  1  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  1  0  0  0  0
 42 40  1  0  0  0  0
 43 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 36  2  0  0  0  0
 45 37  2  0  0  0  0
 46 38  1  0  0  0  0
 39 47  1  6  0  0  0
 48 40  1  0  0  0  0
 41 49  1  1  0  0  0
 50 42  1  0  0  0  0
 53 33  1  0  0  0  0
 53 36  1  0  0  0  0
 54 34  1  0  0  0  0
 35 55  1  1  0  0  0
 55 37  1  0  0  0  0
 43 56  1  6  0  0  0
 57 51  1  0  0  0  0
 57 52  2  0  0  0  0
 57 54  1  0  0  0  0
 57 56  1  0  0  0  0
 58 11  1  0  0  0  0
 59 13  1  0  0  0  0
 60 17  1  0  0  0  0
 61 18  1  0  0  0  0
 35 62  1  1  0  0  0
 63 38  1  0  0  0  0
 39 64  1  1  0  0  0
 65 40  1  0  0  0  0
 41 66  1  1  0  0  0
 67 42  1  0  0  0  0
 43 68  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0009846

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCCC)=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])(O)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)53-33-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)55-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38-43,46-50H,3-10,12,14-16,19-34H2,1-2H3,(H,51,52)/b13-11-,18-17-/t35-,38?,39-,40?,41-,42?,43-/m1/s1

> <INCHI_KEY>
ZPUUVEHXYAPJAQ-GXDXQWICSA-N

> <FORMULA>
C43H79O13P

> <MOLECULAR_WEIGHT>
835.066

> <EXACT_MASS>
834.525829602

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
95.48106974716777

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-(hexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
7.10

> <JCHEM_LOGP>
9.159349906666668

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.360530531715522

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8332552462032856

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6458130204247565

> <JCHEM_POLAR_SURFACE_AREA>
209.50999999999996

> <JCHEM_REFRACTIVITY>
222.0030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(hexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009846

> <GENERIC_NAME>
PI(18:2(9Z,12Z)/16:0)

$$$$