Mrv1652302132020362D          

 47 46  0  0  1  0            999 V2000
    4.0976   -3.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9507   -2.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1143   -3.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2438   -3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8153   -2.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5266   -3.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442   -2.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9554   -3.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3839   -3.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1016   -2.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8129   -3.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5306   -2.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2417   -3.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9594   -2.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6706   -3.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3883   -3.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0996   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8212   -2.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1036   -3.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2461   -3.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5284   -3.4367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8171   -3.0186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5217   -4.2612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5325   -3.0633    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.8236   -2.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2678   -2.3230    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.0816   -3.7582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3923   -2.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9570   -3.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6747   -3.0407    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.5191   -4.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2335   -4.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9480   -4.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6625   -4.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3770   -4.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0915   -4.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059   -4.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5204   -4.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2349   -4.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9493   -4.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6638   -4.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3783   -4.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0928   -4.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8073   -4.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8073   -5.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3783   -5.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  6  0  0  0
 23 26  1  1  0  0  0
 27 31  1  0  0  0  0
 28 31  2  0  0  0  0
 29 31  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  2  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  1  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 24  1  0  0  0  0
 45 46  2  0  0  0  0
 47 43  1  0  0  0  0
M  CHG  2  25   1  27  -1
M  END
> <DATABASE_ID>
BMDB0063734

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CC(O)CCCCC\C=C/CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C37H73N2O7P/c1-6-8-10-12-14-16-17-18-19-21-23-25-27-29-36(41)35(33-46-47(43,44)45-31-30-39(3,4)5)38-37(42)32-34(40)28-26-24-22-20-15-13-11-9-7-2/h13,15,27,29,34-36,40-41H,6-12,14,16-26,28,30-33H2,1-5H3,(H-,38,42,43,44)/b15-13-,29-27+/t34?,35-,36+/m0/s1

> <INCHI_KEY>
ZNHNJXWKKQKMBU-POWUNZFVSA-N

> <FORMULA>
C37H73N2O7P

> <MOLECULAR_WEIGHT>
688.9585

> <EXACT_MASS>
688.515539212

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
82.80903036363584

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2S,3R,4E)-3-hydroxy-2-[(9Z)-3-hydroxytetradec-9-enamido]octadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
4.494187687194921

> <ALOGPS_LOGS>
-7.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.386107316070731

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.864788889978064

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5374968164983756

> <JCHEM_POLAR_SURFACE_AREA>
128.14999999999998

> <JCHEM_REFRACTIVITY>
207.37200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.96e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2S,3R,4E)-3-hydroxy-2-[(9Z)-3-hydroxytetradec-9-enamido]octadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063734

> <GENERIC_NAME>
SM(d18:1/14:1(9Z)(OH))

$$$$