Mrv0541 02241201422D          

 33 32  0  0  1  0            999 V2000
   19.7081  -14.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0330  -15.2244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3579  -14.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3833  -15.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6828  -15.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5062  -16.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0583  -14.8347    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.6686  -14.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4481  -15.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7335  -14.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4086  -14.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0837  -14.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7588  -14.8347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6208  -16.0337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8222  -14.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5367  -15.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2511  -14.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9656  -15.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6801  -14.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3946  -15.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1091  -14.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8235  -15.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5380  -14.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2525  -14.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9669  -15.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6814  -14.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3959  -15.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1104  -14.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8249  -15.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5394  -14.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2538  -15.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9683  -14.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9683  -13.9869    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  2  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
  5 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0313530

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1

> <INCHI_KEY>
PYVRVRFVLRNJLY-MZMPXXGTSA-N

> <FORMULA>
C23H46NO7P

> <MOLECULAR_WEIGHT>
479.5876

> <EXACT_MASS>
479.301189343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
54.432754644655525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
4.057077099808999

> <ALOGPS_LOGS>
-5.44

> <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>
127.73109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0313530

> <GENERIC_NAME>
2-aminoethoxy((2r)-2-hydroxy-3-[(9z)-octadec-9-enoyloxy]propoxy)phosphinic acid

$$$$