Mrv0541 02241203382D          

 46 45  0  0  1  0            999 V2000
    4.0975   -3.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9482   -4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9502   -2.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1139   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2433   -3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151   -2.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6594   -4.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5264   -3.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3771   -4.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2441   -2.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884   -4.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9553   -3.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8061   -4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6729   -2.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5174   -4.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3837   -3.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1014   -2.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8127   -3.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5303   -2.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2351   -4.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2415   -3.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9592   -2.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9464   -4.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6704   -3.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6640   -4.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3880   -3.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3752   -4.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0992   -3.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0928   -4.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8208   -2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1032   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2457   -3.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5281   -3.4363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8168   -3.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8037   -4.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5214   -4.2608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5321   -3.0629    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.8233   -2.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7973   -5.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2675   -2.3226    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.0811   -3.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3919   -2.6334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9567   -3.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6743   -3.0403    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.2305   -4.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192   -4.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 37  1  0  0  0  0
  4 37  1  0  0  0  0
  5 37  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 31  1  0  0  0  0
 30 37  1  0  0  0  0
 31 42  1  0  0  0  0
 32 33  1  0  0  0  0
 32 43  1  0  0  0  0
 33 34  1  0  0  0  0
 33 36  1  6  0  0  0
 34 38  1  1  0  0  0
 35 36  1  0  0  0  0
 35 39  2  0  0  0  0
 40 44  1  0  0  0  0
 41 44  2  0  0  0  0
 42 44  1  0  0  0  0
 43 44  1  0  0  0  0
 45  2  1  0  0  0  0
 46 45  1  0  0  0  0
M  CHG  2  37   1  40  -1
M  END
> <DATABASE_ID>
CHEM040632

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H75N2O6P/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-36(40)35(34-45-46(42,43)44-33-32-39(3,4)5)38-37(41)31-29-27-25-23-20-17-15-13-11-9-7-2/h28,30,35-36,40H,6-27,29,31-34H2,1-5H3,(H-,38,41,42,43)/b30-28+/t35-,36+/m0/s1

> <INCHI_KEY>
KYICBZWZQPCUMO-PSALXKTOSA-N

> <FORMULA>
C37H75N2O6P

> <MOLECULAR_WEIGHT>
674.975

> <EXACT_MASS>
674.536274654

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
84.17490944884202

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
7.1762645061950785

> <ALOGPS_LOGS>
-7.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.499201320641198

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8709150288593719

> <JCHEM_PKA_STRONGEST_BASIC>
0.011796153944252485

> <JCHEM_POLAR_SURFACE_AREA>
107.92000000000002

> <JCHEM_REFRACTIVITY>
204.73990000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.82e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C14 sphingomyelin

> <JCHEM_VEBER_RULE>
0

> <NAME>
SM(d18:1/14:0)

$$$$