Mrv0541 02231222122D          

 53 52  0  0  1  0            999 V2000
   24.7172   -7.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0120   -8.2306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.3067   -7.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4225   -8.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6016   -8.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0120   -9.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1277   -7.8235    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.5349   -8.5287    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.7205   -7.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8329   -7.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5382   -7.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2434   -7.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9487   -7.8235    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.5414   -8.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6013   -6.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6538   -8.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7400   -8.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4546   -7.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1690   -8.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8836   -8.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5981   -7.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3127   -8.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0272   -8.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7417   -7.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4563   -8.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1708   -8.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8854   -7.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5998   -8.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3145   -8.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0289   -7.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7435   -8.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4580   -7.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1725   -8.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8870   -7.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8870   -6.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5796   -9.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2942   -9.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0086   -9.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7232   -9.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4377   -9.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1522   -9.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8668   -9.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5813   -9.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2958   -9.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0103   -9.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7249   -9.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4394   -9.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1539   -9.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8684   -9.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5830   -9.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2974   -9.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2974  -10.2826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7717   -8.8695    0.0000 H   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
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
  5 34  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  2  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
 50 51  1  0  0  0  0
 51  6  1  0  0  0  0
 51 52  2  0  0  0  0
  2 53  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008233

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC\C=C/CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H74NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-21,24,26,40H,6-7,9,11-13,15,18,22-23,25,27-39H2,1-5H3/b10-8-,16-14-,19-17-,21-20-,26-24-/t40-/m1/s1

> <INCHI_KEY>
HABFSWQTJVYUQT-GJPRVVQUSA-N

> <FORMULA>
C42H74NO8P

> <MOLECULAR_WEIGHT>
752.0126

> <EXACT_MASS>
751.515204861

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
88.10927883907033

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
7.193325425861589

> <ALOGPS_LOGS>
-7.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469115

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744160265632141

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
230.65010000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.27e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008233

> <GENERIC_NAME>
PC(18:4(6Z,9Z,12Z,15Z)/16:1(9Z))

$$$$