Mrv0541 02241201372D          

 51 50  0  0  1  0            999 V2000
   23.6956  -11.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0206  -12.0521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.3454  -11.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3708  -12.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6703  -12.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4937  -12.8317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0459  -11.6623    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.6561  -10.9871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4357  -12.3374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -11.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3961  -11.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0712  -11.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7464  -11.6623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6083  -12.8614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6332  -13.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3476  -12.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0621  -13.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7766  -12.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4910  -13.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2056  -12.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9200  -13.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6345  -13.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3490  -12.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0635  -13.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7779  -12.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4924  -13.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2069  -12.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9214  -13.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6359  -12.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3503  -13.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0648  -12.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7793  -13.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7793  -14.0692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9532  -11.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2362  -11.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5191  -12.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8020  -11.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0850  -12.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3680  -11.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6509  -12.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9453  -11.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2282  -12.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5111  -11.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7941  -12.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0770  -12.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3600  -11.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6429  -12.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9259  -11.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2084  -12.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4914  -11.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7739  -12.0521    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  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  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
  2 14  1  1  0  0  0
 16 15  1  0  0  0  0
 17 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  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  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  2  0  0  0  0
  6 32  1  0  0  0  0
 35 34  2  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  2  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
  5 34  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011407

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](CO\C=C/CCCCCCCC\C=C/CCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,33,36,40H,3-12,17-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b15-13-,16-14-,36-33-/t40-/m1/s1

> <INCHI_KEY>
URRCZPXKAKNTHV-NZWMGPRYSA-N

> <FORMULA>
C41H78NO7P

> <MOLECULAR_WEIGHT>
728.0343

> <EXACT_MASS>
727.551590367

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
89.42347039838668

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.30

> <JCHEM_LOGP>
11.89812134678323

> <ALOGPS_LOGS>
-7.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688005890409598

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362282

> <JCHEM_POLAR_SURFACE_AREA>
117.31

> <JCHEM_REFRACTIVITY>
211.9796

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.83e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011407

> <GENERIC_NAME>
PE(P-18:1(11Z)/18:1(11Z))

$$$$