Mrv1652310031619502D          

 66 66  0  0  1  0            999 V2000
  -11.8799    9.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3724    5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0566    9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0065    6.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6907    9.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832    6.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8674    9.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172    6.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5015   10.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939    6.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6781   10.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    7.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3122   11.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953    7.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4889   11.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612    8.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1230   12.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2997   12.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038    9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9338   13.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697    9.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1105   13.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123   10.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7446   13.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782   11.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9213   13.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0792   12.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5553   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868   12.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7320   14.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706   13.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661   15.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038   15.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123   17.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   16.3373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1953   14.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428   15.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994   15.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860   15.4905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3600   15.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332   16.3138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3072   16.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938   16.6797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0186   14.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854   14.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522   14.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254   15.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6734   14.9416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198   16.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678   16.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675   18.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621   18.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621   14.9113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356   17.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769   16.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410   17.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015   17.8689    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527    7.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845    8.5734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195   15.5979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   14.6672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726   15.9479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206   15.7649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0466   15.8564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544   17.0456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6804   17.1371    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  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  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 14  1  0  0  0  0
 59 16  1  0  0  0  0
 35 60  1  6  0  0  0
 61 38  1  0  0  0  0
 39 62  1  1  0  0  0
 63 40  1  0  0  0  0
 41 64  1  1  0  0  0
 65 42  1  0  0  0  0
 43 66  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0009799

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCCCC)=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)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16,35,38-43,46-50H,3-13,15,17-34H2,1-2H3,(H,51,52)/b16-14-/t35-,38?,39-,40?,41-,42?,43-/m1/s1

> <INCHI_KEY>
TVDFSQJMXQJSTQ-HTLNKLSASA-N

> <FORMULA>
C43H81O13P

> <MOLECULAR_WEIGHT>
837.082

> <EXACT_MASS>
836.541479666

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
98.11316017351102

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(octadecanoyloxy)propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
7.28

> <JCHEM_LOGP>
9.521271563333336

> <ALOGPS_LOGS>
-5.96

> <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>
220.88640000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.11e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(octadecanoyloxy)propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009799

> <GENERIC_NAME>
PI(16:1(9Z)/18:0)

$$$$