SM(d18:1/18:0)
  Mrv1652312191805422D          

 50 49  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
   -1.0371    2.0826    0.0000 O   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
   -7.4643    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1785    2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8926    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6067    2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3209    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0350    2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7491    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4633    2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1774    3.2671    0.0000 C   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  2  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  2  0  0  0  0
 32 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  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 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
M  CHG  2   7  -1  11   1
M  END
> <DATABASE_ID>
BMDB0001348

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H83N2O6P/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/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+/t39-,40?/m0/s1

> <INCHI_KEY>
LKQLRGMMMAHREN-NWVYORHESA-N

> <FORMULA>
C41H83N2O6P

> <MOLECULAR_WEIGHT>
731.097

> <EXACT_MASS>
730.598875399

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
92.14689451007953

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
7.865195070861588

> <ALOGPS_LOGS>
-7.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.49920132064026

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.865155035270682

> <JCHEM_PKA_STRONGEST_BASIC>
-1.050204146041731

> <JCHEM_POLAR_SURFACE_AREA>
107.92000000000002

> <JCHEM_REFRACTIVITY>
223.14390000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2S,4E)-3-hydroxy-2-octadecanamidooctadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001348

> <GENERIC_NAME>
SM(d18:1/18:0)

> <SYNONYMS>
N-(octadecanoyl)-sphing-4-enine-1-phosphocholine; N-Acyl-4-sphingenyl-1-O-phosphorylcholine; N-Acyl-D-sphingosine-1-phosphocholine; Sphingomyelin; Sphingomyelin (d18:1/18:0)

$$$$