Mrv0541 02231222412D          

 59 58  0  0  1  0            999 V2000
   25.2379   -6.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5326   -6.9734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8274   -6.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9430   -6.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1221   -6.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5326   -7.7877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6483   -6.5663    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.0555   -7.2714    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.2412   -5.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3535   -6.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0587   -6.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7640   -6.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4692   -6.5663    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   29.0621   -7.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1219   -5.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1744   -6.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4025   -6.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1171   -6.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8316   -6.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5461   -6.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607   -6.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9751   -6.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6897   -6.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4042   -6.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1187   -6.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8333   -6.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5478   -6.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2623   -6.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9769   -6.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6913   -6.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4059   -6.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1204   -6.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8350   -6.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5496   -6.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2641   -6.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9786   -6.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6931   -6.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4077   -6.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4077   -5.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6711   -7.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3856   -8.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1001   -7.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8146   -7.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292   -8.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2437   -7.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9583   -7.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6727   -8.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3873   -7.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1018   -7.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8163   -8.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5309   -7.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2454   -7.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9600   -8.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6745   -7.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3891   -8.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1035   -7.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8181   -8.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8181   -9.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3021   -7.6123    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
 17 18  1  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  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  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  5  1  0  0  0  0
 38 39  2  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  2  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  2  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  2  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  2  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  2  0  0  0  0
  6 57  1  0  0  0  0
  2 59  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0008667

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-22,24-26,28,30-31,33-34,36,46H,6-8,10,12-13,18-19,23,27,29,32,35,37-45H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,25-24-,26-21-,30-28-,33-31-,36-34-/t46-/m1/s1

> <INCHI_KEY>
GEDVHGKOQCAASY-HWBHSULVSA-N

> <FORMULA>
C48H78NO8P

> <MOLECULAR_WEIGHT>
828.1086

> <EXACT_MASS>
827.546504989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
94.73519757109742

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
8.413050789194921

> <ALOGPS_LOGS>
-7.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064424973

> <JCHEM_PKA_STRONGEST_BASIC>
-6.745889043482198

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
262.7225000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008667

> <GENERIC_NAME>
PC(22:5(4Z,7Z,10Z,13Z,16Z)/18:4(6Z,9Z,12Z,15Z))

$$$$