Mrv0541 02231220402D          

 31 30  0  0  1  0            999 V2000
    3.8225   -9.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5383   -9.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   -9.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9672   -9.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804   -9.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3962   -9.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1093   -9.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8251   -9.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5382   -9.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2541   -9.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9672   -9.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6830   -9.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3961   -9.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1119   -9.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8250  -10.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   -9.5911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2540  -10.0059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9698   -9.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5435   -8.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2513  -10.8309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6829  -10.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3987   -9.6004    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.1118  -10.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4014   -8.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4075  -10.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8277   -9.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5408  -10.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2566   -9.6098    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.5434   -9.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9697  -10.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2593   -8.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 16 19  1  1  0  0  0
 17 20  1  6  0  0  0
 21 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  CHG  1  28   1
M  END
> <DATABASE_ID>
FDB023932

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/p+1/b18-17+/t22-,23+/m0/s1

> <INCHI_KEY>
JLVSPVFPBBFMBE-HXSWCURESA-O

> <FORMULA>
C23H50N2O5P

> <MOLECULAR_WEIGHT>
465.6273

> <EXACT_MASS>
465.345734232

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.36941130539543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl]oxy}[2-(trimethylazaniumyl)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
-0.24399170122373512

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.172461063244366

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8297435476134112

> <JCHEM_PKA_STRONGEST_BASIC>
9.679422059619888

> <JCHEM_POLAR_SURFACE_AREA>
102.01

> <JCHEM_REFRACTIVITY>
141.17989999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.42e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lysosphingomyelin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023932

> <GENERIC_NAME>
LysoSM(d18:1)

$$$$