Mrv0541 02241201432D          

 35 34  0  0  1  0            999 V2000
   24.9233  -15.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2483  -15.9316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5731  -15.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5985  -15.9316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8980  -15.9316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7214  -16.7112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2736  -15.5418    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.8838  -14.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6634  -16.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9487  -15.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6238  -15.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2989  -15.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9741  -15.5418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8360  -16.7409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1835  -15.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4690  -15.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7546  -15.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0401  -15.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3256  -15.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6111  -15.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8966  -15.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1822  -15.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4677  -15.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532  -15.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0387  -15.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3242  -15.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6098  -15.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8953  -15.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1808  -15.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4664  -15.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7519  -15.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0374  -15.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3229  -15.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6084  -15.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1835  -14.6941    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
 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  1  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  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 15 35  2  0  0  0  0
 15  5  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011514

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h3-4,6-7,9-10,24,27H,2,5,8,11-23,26H2,1H3,(H,29,30)/b4-3-,7-6-,10-9-/t24-/m1/s1

> <INCHI_KEY>
UEONHLLDVDPRRN-WCABUCBOSA-N

> <FORMULA>
C25H46NO7P

> <MOLECULAR_WEIGHT>
503.609

> <EXACT_MASS>
503.301189343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
57.16086757592649

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
5.03

> <JCHEM_LOGP>
4.222371116475667

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655705215902849

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8690837557474262

> <JCHEM_PKA_STRONGEST_BASIC>
9.999833383834863

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
139.16630000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-hydroxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011514

> <GENERIC_NAME>
LysoPE(20:3(11Z,14Z,17Z)/0:0)

$$$$