Mrv0541 02231223512D          

 60 59  0  0  1  0            999 V2000
   21.3777   -4.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7027   -4.6467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0276   -4.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0529   -4.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3524   -4.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1758   -5.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7280   -4.2569    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.3382   -3.5817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1178   -4.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4031   -3.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0782   -4.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7533   -3.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4285   -4.2569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2904   -5.4560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339   -4.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3484   -4.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0629   -4.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774   -4.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919   -4.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063   -4.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208   -4.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6353   -4.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3498   -4.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0642   -4.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7787   -4.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4932   -4.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2077   -4.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9222   -4.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6366   -4.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3511   -4.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0656   -4.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7800   -4.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4946   -4.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2090   -4.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9235   -4.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6380   -4.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6380   -3.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573   -5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1718   -5.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8863   -5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6008   -5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3153   -5.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0297   -5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7442   -5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4587   -5.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1731   -5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8876   -5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6021   -5.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3166   -5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0311   -5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7456   -5.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4600   -5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1745   -5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8890   -5.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6034   -5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3180   -5.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0324   -5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7469   -5.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4614   -5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4614   -6.6638    0.0000 O   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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36  5  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  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 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59  6  1  0  0  0  0
 59 60  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0009671

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)(COP(O)(=O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C49H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,47H,3-4,9-10,15-16,21-22,27-28,33-46,50H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t47-/m1/s1

> <INCHI_KEY>
BHIFEUAYWTYALE-SKMQMCGISA-N

> <FORMULA>
C49H78NO8P

> <MOLECULAR_WEIGHT>
840.1193

> <EXACT_MASS>
839.546504989

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
97.39813321433445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2,3-bis[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.24

> <JCHEM_LOGP>
12.16652277247009

> <ALOGPS_LOGS>
-7.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
257.3819000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.34e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2,3-bis[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0009671

> <GENERIC_NAME>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/22:5(7Z,10Z,13Z,16Z,19Z))

$$$$