SM(d18:0/22:1(13Z)(OH))
  Mrv1652312191805432D          

 55 54  0  0  1  0            999 V2000
   -0.3173    4.3161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3971    4.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116    4.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099    3.4167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261    4.7286    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386    4.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136    5.4431    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5406    5.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2943    4.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    5.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7007    4.7687    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.3926    4.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514    4.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1501    5.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318    4.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459    4.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4601    4.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742    4.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884    4.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6025    4.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3167    4.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0308    4.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7449    4.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4590    4.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1732    4.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8873    4.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6015    4.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3156    4.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0298    4.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7439    4.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371    2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654    2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1795    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936    2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6078    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3219    2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0360    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7502    2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5752    2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2894    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0035    2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7176    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4317    2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1459    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8600    2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5742    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2883    2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0025    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7166    2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7166    2.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4307    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1448    2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1448    2.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15  1  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 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
 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
 39 40  1  0  0  0  0
 40 41  2  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  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
M  CHG  2   7  -1  11   1
M  END
> <DATABASE_ID>
BMDB0013466

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCC(O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NCCCCCCCC\C=C/CCCCCCCCCC(O)CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H91N2O7P/c1-5-6-7-8-9-10-11-17-21-24-27-30-33-36-45(50)44(42-54-55(51,52)53-41-39-47(2,3)4)46-38-34-31-28-25-22-19-16-14-12-13-15-18-20-23-26-29-32-35-43(49)37-40-48/h12,14,40,43-46,49-50H,5-11,13,15-39,41-42H2,1-4H3/b14-12-/t43?,44-,45?/m0/s1

> <INCHI_KEY>
XYHAFAORVQGHBV-UTZYRRMASA-N

> <FORMULA>
C45H91N2O7P

> <MOLECULAR_WEIGHT>
803.204

> <EXACT_MASS>
802.656390276

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
101.51277659539073

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2S)-3-hydroxy-2-{[(9Z)-20-hydroxy-22-oxodocos-9-en-1-yl]amino}octadecyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
6.41519585414694

> <ALOGPS_LOGS>
-7.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.408279846331833

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8171024706806387

> <JCHEM_PKA_STRONGEST_BASIC>
10.046354536066145

> <JCHEM_POLAR_SURFACE_AREA>
128.15

> <JCHEM_REFRACTIVITY>
243.93390000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.55e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2S)-3-hydroxy-2-{[(9Z)-20-hydroxy-22-oxodocos-9-en-1-yl]amino}octadecyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0013466

> <GENERIC_NAME>
SM(d18:0/22:1(13Z)(OH))

$$$$