Mrv0541 02231222072D          

 59 58  0  0  1  0            999 V2000
   22.3190   -8.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6138   -9.0059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9085   -8.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0242   -9.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2034   -9.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6138   -9.8202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7293   -8.5988    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.1365   -9.3040    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.3222   -7.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4345   -8.1916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1397   -8.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8449   -8.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5500   -8.5988    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   26.1429   -9.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2027   -7.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2552   -9.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3428   -9.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0573   -8.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7718   -9.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4862   -8.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2007   -9.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9152   -8.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6297   -8.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3442   -9.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0586   -8.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7731   -8.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4876   -9.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2020   -8.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9166   -9.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6310   -8.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3455   -9.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0600   -8.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7744   -9.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4889   -8.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4889   -7.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8952  -10.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6097   -9.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3242  -10.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0387   -9.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7531  -10.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4676   -9.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1821  -10.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8965   -9.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6110  -10.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3255  -10.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0400   -9.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7545  -10.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4690   -9.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1834  -10.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8979   -9.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6124  -10.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3268   -9.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0413  -10.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7558   -9.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4703  -10.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1848   -9.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8992  -10.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8992  -11.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3145   -9.5170    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  1  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  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  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  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 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>
BMDB0008151

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H90NO8P/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/h15,17,20-22,26,46H,6-14,16,18-19,23-25,27-45H2,1-5H3/b17-15-,22-20-,26-21-/t46-/m1/s1

> <INCHI_KEY>
JJWICPUXGFOAPG-PUXNAPJVSA-N

> <FORMULA>
C48H90NO8P

> <MOLECULAR_WEIGHT>
840.2039

> <EXACT_MASS>
839.640405373

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
102.48688638642662

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.30

> <JCHEM_LOGP>
10.584580729194917

> <ALOGPS_LOGS>
-7.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7441593091697225

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
256.02290000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0008151

> <GENERIC_NAME>
PC(18:2(9Z,12Z)/22:1(13Z))

$$$$