Mrv0541 02241203382D          

 50 49  0  0  1  0            999 V2000
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    6.9743   -4.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8087   -3.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -4.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5306   -3.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030   -4.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375   -3.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1249   -4.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8165   -3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5233   -3.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2604   -4.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2452   -3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9521   -3.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6739   -3.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6891   -4.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3807   -2.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4110   -4.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1178   -4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5314   -3.3502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.5242   -2.8462    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   14.8546   -5.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6882   -4.4095    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
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 15 20  1  0  0  0  0
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 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
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 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
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 29 35  1  0  0  0  0
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 30 37  1  0  0  0  0
 31 42  1  0  0  0  0
 33 32  1  6  0  0  0
 32 43  1  0  0  0  0
 33 34  1  0  0  0  0
 33 36  1  0  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  2  0  0  0  0
 41 44  1  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
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
M  CHG  2  37   1  41  -1
M  END
> <DATABASE_ID>
FDB028754

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H85N2O6P/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/h39-40,44H,6-38H2,1-5H3,(H-,42,45,46,47)/t39-,40+/m0/s1

> <INCHI_KEY>
JCELSEVNSMXGKA-IOLBBIBUSA-N

> <FORMULA>
C41H85N2O6P

> <MOLECULAR_WEIGHT>
733.0972

> <EXACT_MASS>
732.614524974

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
94.07715975629526

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2S,3R)-3-hydroxy-2-octadecanamidooctadecyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
9.159135314638766

> <ALOGPS_LOGS>
-7.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.700289304677696

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.871228359113159

> <JCHEM_PKA_STRONGEST_BASIC>
0.02541409191235433

> <JCHEM_POLAR_SURFACE_AREA>
107.92000000000002

> <JCHEM_REFRACTIVITY>
222.18130000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C18DH sphingomyelin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028754

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

$$$$