Mrv1572004261623502D          

 56 55  0  0  1  0            999 V2000
   26.9072   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7921   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9072   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1927    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1927    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4782    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4782    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7637    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7637    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0493    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3348    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6203    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9059    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1914    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4769    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    3.5724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6190    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    0.0809    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.4756    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0796    1.5099    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9046    0.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7296    1.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    1.5099    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.0493    2.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4782    3.9849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    4.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    4.3974    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  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  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
 33 31  1  0  0  0  0
 34 32  2  0  0  0  0
 35 33  1  0  0  0  0
 37 36  1  0  0  0  0
 39 38  1  0  0  0  0
 40 34  1  0  0  0  0
 40 39  1  0  0  0  0
 41 35  1  0  0  0  0
 39 42  1  6  0  0  0
 42 41  2  0  0  0  0
 43  3  1  0  0  0  0
 43  4  1  0  0  0  0
 43  5  1  0  0  0  0
 43 36  1  0  0  0  0
 40 44  1  1  0  0  0
 41 45  1  4  0  0  0
 48 37  1  0  0  0  0
 49 38  1  0  0  0  0
 50 46  1  0  0  0  0
 50 47  2  0  0  0  0
 50 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 16  1  0  0  0  0
 52 18  1  0  0  0  0
 53 32  1  0  0  0  0
 54 34  1  0  0  0  0
 39 55  1  6  0  0  0
 40 56  1  6  0  0  0
M  CHG  2  43   1  46  -1
M  END
> <DATABASE_ID>
CHEM040633

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h16,18,32,34,39-40,44H,6-15,17,19-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b18-16+,34-32+/t39-,40+/m0/s1

> <INCHI_KEY>
FZMKZVXNTLAHFD-QYSLPYOWSA-N

> <FORMULA>
C41H81N2O6P

> <MOLECULAR_WEIGHT>
729.081

> <EXACT_MASS>
728.583225334

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
91.51901258366942

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2S,3R,4E)-3-hydroxy-2-{[(11E)-1-hydroxyoctadec-11-en-1-ylidene]amino}octadec-4-en-1-yl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
9.192459591971858

> <ALOGPS_LOGS>
-7.35

> <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>
111.41000000000003

> <JCHEM_REFRACTIVITY>
224.78220000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.48e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2S,3R,4E)-3-hydroxy-2-{[(11E)-1-hydroxyoctadec-11-en-1-ylidene]amino}octadec-4-en-1-yl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
SM(d18:1/18:1(11Z))

$$$$