HMDB0009783PI(16:0/18:1(9Z))
  Mrv1652312131717452D          

 58 58  0  0  1  0            999 V2000
   -2.6340    0.3607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3442    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0543    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236   -0.3496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0444   -0.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241    0.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236    0.6438    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853    0.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236    1.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847    0.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    1.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043   -0.1685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8093    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1162   -0.1685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7899    1.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    0.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053    1.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631    1.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0243    0.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4745    0.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7645    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7645    1.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4787    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1928    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9070    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6211    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3353    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0494    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7635    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4776    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1918    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9060    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6201    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3342    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0484    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7625    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4766    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7884   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7884   -1.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5026   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2167   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9308   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6450   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3591   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0733   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7874   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5016   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3266   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0407   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7548   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4689   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1831   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8972   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6114   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3255   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0397   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  4  1  1  0  0  0
  2  3  1  0  0  0  0
  3 23  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14  8  1  1  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 15  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40  5  1  0  0  0  0
 40 41  2  0  0  0  0
 40 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  1  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>
HMDB0009783

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <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/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52)/b18-17-/t35-,38?,39-,40?,41?,42?,43-/m1/s1

> <INCHI_KEY>
PDLAMJKMOKWLAJ-AGORXRROSA-N

> <FORMULA>
C43H81O13P

> <MOLECULAR_WEIGHT>
837.0692

> <EXACT_MASS>
836.54147919

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
98.00146868903548

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propoxy]({[(1s,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>
1.83325524620329

> <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-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propoxy([(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0009783

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

> <SYNONYMS>
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol); 1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphoinositol; Phosphatidylinositol(16:0/18:1); Phosphatidylinositol(16:0/18:1n9); Phosphatidylinositol(16:0/18:1w9); Phosphatidylinositol(34:1); PI(16:0/18:1); PI(16:0/18:1n9); PI(16:0/18:1w9); PI(34:1); PIno(16:0/18:1); PIno(16:0/18:1n9); PIno(16:0/18:1w9); PIno(34:1)

$$$$
