Mrv0541 02231222112D          

 59 58  0  0  1  0            999 V2000
   24.8431   -7.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1379   -8.1122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4327   -7.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5482   -8.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7275   -8.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1379   -8.9265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2534   -7.7051    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.6606   -8.4102    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   25.8463   -6.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9586   -7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6637   -7.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3690   -7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0741   -7.7051    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.6670   -8.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.7793   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8670   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5814   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2959   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0104   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7248   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4394   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1538   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8683   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5828   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2972   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0117   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7262   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4407   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1552   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8697   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5841   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2986   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0131   -7.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0131   -6.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4194   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1339   -8.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8484   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5628   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2773   -8.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9918   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7062   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4208   -8.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1352   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8497   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5642   -8.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2786   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9931   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7076   -8.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4220   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1365   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8510   -8.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9944   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7089   -8.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4234   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4234  -10.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0154   -8.8394    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  1  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  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57  6  1  0  0  0  0
 57 58  2  0  0  0  0
  2 59  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008221

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-22,24-26,29,31,46H,6-7,12-13,18-19,23,27-28,30,32-45H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,25-24-,26-21-,31-29-/t46-/m1/s1

> <INCHI_KEY>
ZSFYWBZFSCNSCP-SSJGOQHKSA-N

> <FORMULA>
C48H80NO8P

> <MOLECULAR_WEIGHT>
830.1245

> <EXACT_MASS>
829.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
96.96575392223016

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.58

> <JCHEM_LOGP>
8.774972445861588

> <ALOGPS_LOGS>
-7.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159316060297

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
261.6059000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008221

> <GENERIC_NAME>
PC(18:3(9Z,12Z,15Z)/22:5(7Z,10Z,13Z,16Z,19Z))

$$$$