Mrv0541 02241201382D          

 48 47  0  0  1  0            999 V2000
   19.4606   -6.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7773   -6.7907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0939   -6.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1439   -6.7907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4106   -6.7907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2441   -7.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8272   -6.3962    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.4327   -5.7128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2217   -7.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5105   -6.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1939   -6.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8772   -6.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5606   -6.3962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3722   -7.6099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6935   -6.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9764   -6.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2592   -6.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5420   -6.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8250   -6.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1079   -6.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3907   -6.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6850   -6.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9678   -6.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2508   -6.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5336   -6.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8165   -6.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0993   -6.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3821   -6.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6651   -6.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9476   -6.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2304   -6.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5129   -6.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5366   -7.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2513   -7.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660   -7.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6804   -7.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3952   -7.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1096   -7.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8243   -7.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5386   -7.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2420   -7.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9564   -7.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6712   -7.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3855   -7.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1002   -7.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8146   -7.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5294   -7.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5294   -8.8105    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  2  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
  5 15  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  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 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47  6  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011436

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H74NO7P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-33-43-35-37(36-45-47(41,42)44-34-32-39)46-38(40)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,30,33,37H,3-16,19-29,31-32,34-36,39H2,1-2H3,(H,41,42)/b18-17-,33-30-/t37-/m1/s1

> <INCHI_KEY>
CSDNSXOLBRIOIG-AKQNLXICSA-N

> <FORMULA>
C38H74NO7P

> <MOLECULAR_WEIGHT>
687.9704

> <EXACT_MASS>
687.520290239

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
84.53149775920014

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-2-(pentadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.84

> <JCHEM_LOGP>
10.926337008449902

> <ALOGPS_LOGS>
-6.90

> <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>
197.06000000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.71e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-2-(pentadecanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011436

> <GENERIC_NAME>
PE(P-18:1(9Z)/15:0)

$$$$