Mrv1572004261620132D          

 61 60  0  0  1  0            999 V2000
    1.6962   -0.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7677   11.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4874    9.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9475    8.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4211    9.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661   -0.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6394   10.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945    0.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8695    9.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3644    0.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7411    9.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9712    8.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2627    1.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8429    7.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3910    2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0729    7.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1609    3.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9446    6.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892    3.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    4.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9574    5.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991    4.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3690    5.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0106    4.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7805    4.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9089    5.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1747    6.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6788    5.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0464    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3204    5.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2764    5.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0903    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1481    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7320    5.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3782    4.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5019    5.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7365    4.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1435    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0138    8.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8287    8.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4533    5.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3250    5.0754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9666    4.5568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9134    5.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5551    4.7790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7174    9.0204    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.8383    3.7418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0418    6.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7550    7.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0684    8.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1251    7.3522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8117    6.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9400    7.2239    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476    4.4086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7008    3.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2498    3.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8649    5.6681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0949    5.3717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6082    4.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  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  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 19  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
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39 37  2  0  0  0  0
 40 38  1  0  0  0  0
 42 41  1  0  0  0  0
 44 43  1  0  0  0  0
 45 39  1  0  0  0  0
 45 44  1  0  0  0  0
 46 40  1  0  0  0  0
 44 47  1  6  0  0  0
 47 46  2  0  0  0  0
 48  3  1  0  0  0  0
 48  4  1  0  0  0  0
 48  5  1  0  0  0  0
 48 41  1  0  0  0  0
 45 49  1  1  0  0  0
 46 50  1  4  0  0  0
 53 42  1  0  0  0  0
 54 43  1  0  0  0  0
 55 51  1  0  0  0  0
 55 52  2  0  0  0  0
 55 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 20  1  0  0  0  0
 57 21  1  0  0  0  0
 58 37  1  0  0  0  0
 59 39  1  0  0  0  0
 44 60  1  6  0  0  0
 45 61  1  6  0  0  0
M  CHG  1  48   1
M  END
> <DATABASE_ID>
CHEM040423

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCCCCCC(O)=N[C@@]([H])(COP(O)(=O)OCC[N+](C)(C)C)[C@]([H])(O)C(\[H])=C(/[H])CCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-19-17-15-13-11-9-7-2/h20-21,37,39,44-45,49H,6-19,22-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/p+1/b21-20+,39-37+/t44-,45+/m0/s1

> <INCHI_KEY>
POQOEIGODOXWFL-KFHVDDLWSA-O

> <FORMULA>
C46H92N2O6P

> <MOLECULAR_WEIGHT>
800.223

> <EXACT_MASS>
799.668752109

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
102.84724175031984

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[hydroxy({[(2S,3R,4E)-3-hydroxy-2-{[(15E)-1-hydroxytetracos-15-en-1-ylidene]amino}heptadec-4-en-1-yl]oxy})phosphoryl]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.24

> <JCHEM_LOGP>
11.415302916971859

> <ALOGPS_LOGS>
-7.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.846185856672498

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.736521265375072

> <JCHEM_PKA_STRONGEST_BASIC>
2.922853096489068

> <JCHEM_POLAR_SURFACE_AREA>
108.58000000000001

> <JCHEM_REFRACTIVITY>
248.90890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.05e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[hydroxy([(2S,3R,4E)-3-hydroxy-2-{[(15E)-1-hydroxytetracos-15-en-1-ylidene]amino}heptadec-4-en-1-yl]oxy)phosphoryl]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
SM(d17:1/24:1(15Z))

$$$$