Mrv1652304202020512D          

 38 37  0  0  1  0            999 V2000
   25.3987   -8.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6935   -8.9421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.9883   -8.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1038   -8.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2832   -8.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9384   -9.6304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8091   -8.5349    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.2161   -9.2402    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.4019   -7.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5141   -8.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2193   -8.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9245   -8.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6297   -8.5347    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   30.3349   -8.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2226   -9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0368   -7.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5264   -9.6786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9940   -8.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7083   -8.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4229   -8.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1373   -8.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8517   -8.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5662   -8.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2807   -8.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9951   -8.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7097   -8.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4241   -8.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1385   -8.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8531   -8.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5675   -8.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2819   -8.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9965   -8.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7109   -8.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4253   -8.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1399   -8.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8542   -8.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5687   -8.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5687   -7.7046    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
  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
  2 17  1  1  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 37  1  0  0  0  0
 37  5  1  0  0  0  0
 37 38  2  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
BMDB0010396

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h6-7,9-10,12-13,15-16,27,30H,5,8,11,14,17-26H2,1-4H3/b7-6-,10-9-,13-12-,16-15-/t27-/m1/s1

> <INCHI_KEY>
GOMVPVRDBLLHQC-VEJNOCSESA-N

> <FORMULA>
C28H50NO7P

> <MOLECULAR_WEIGHT>
543.6729

> <EXACT_MASS>
543.332489471

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
61.244401200377816

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-hydroxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
1.5233305101949206

> <ALOGPS_LOGS>
-6.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655609236411614

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553406136270887

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040033707844772

> <JCHEM_POLAR_SURFACE_AREA>
105.12

> <JCHEM_REFRACTIVITY>
165.14410000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-hydroxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010396

> <GENERIC_NAME>
LysoPC(20:4(8Z,11Z,14Z,17Z))

$$$$