Mrv0541 02241201302D          

 47 46  0  0  1  0            999 V2000
   26.4661   -6.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7829   -6.7900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.0996   -6.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1494   -6.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4164   -6.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2497   -7.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8326   -6.3955    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.4382   -5.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2271   -7.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5159   -6.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1991   -6.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8824   -6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5657   -6.3955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3777   -7.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6993   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9823   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2652   -6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5481   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8311   -6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1141   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3970   -6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6914   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9743   -6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2572   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5402   -6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8231   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1061   -6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3890   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6720   -6.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9545   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8183   -7.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5327   -7.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2472   -7.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9617   -7.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6761   -7.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3906   -7.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1051   -7.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8195   -7.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5340   -7.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2485   -7.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9629   -7.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6774   -7.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3919   -7.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1063   -7.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8208   -7.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5353   -7.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5353   -8.8165    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  1  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 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 38  2  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  6  1  0  0  0  0
 46 47  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011339

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H72NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-42-34-36(35-44-46(40,41)43-33-31-38)45-37(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,29,32,36H,3-13,15,17-28,30-31,33-35,38H2,1-2H3,(H,40,41)/b16-14-,32-29-/t36-/m1/s1

> <INCHI_KEY>
QXSTVVHZCWJIBU-LSHIAAAISA-N

> <FORMULA>
C37H72NO7P

> <MOLECULAR_WEIGHT>
673.9438

> <EXACT_MASS>
673.504640175

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
82.47869435032716

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-[(9Z)-hexadec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.65

> <JCHEM_LOGP>
10.48176834344991

> <ALOGPS_LOGS>
-6.81

> <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>
192.45900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-[(9Z)-hexadec-9-enoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011339

> <GENERIC_NAME>
PE(P-16:0/16:1(9Z))

$$$$