Mrv0541 02241201392D          

 51 50  0  0  1  0            999 V2000
   22.5290   -3.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8539   -4.1556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1788   -3.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2042   -4.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5037   -4.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3271   -4.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8793   -3.7659    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.4895   -3.0907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2691   -4.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5544   -3.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2295   -3.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9047   -3.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5798   -3.7659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4417   -4.9649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7866   -3.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0696   -3.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3525   -4.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6354   -3.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9184   -4.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2013   -3.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4842   -4.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7786   -3.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0615   -4.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3445   -4.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6274   -3.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9104   -4.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1933   -3.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4762   -4.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7592   -3.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0417   -4.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3246   -3.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6072   -4.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4664   -5.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1809   -4.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8954   -5.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6099   -4.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3244   -5.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0389   -4.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7534   -5.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4678   -5.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1823   -4.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8968   -5.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6112   -4.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3257   -5.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0402   -4.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7548   -5.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4692   -4.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1837   -5.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8982   -4.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6127   -5.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6127   -6.1727    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
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  2  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  2  0  0  0  0
  6 50  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011440

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16-17,19,33,36,40H,3-13,15,18,20-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b16-14-,19-17-,36-33-/t40-/m1/s1

> <INCHI_KEY>
CCSPRYPUMQZSKU-UJUPZVJJSA-N

> <FORMULA>
C41H78NO7P

> <MOLECULAR_WEIGHT>
728.0343

> <EXACT_MASS>
727.551590367

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
89.42283846827918

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.30

> <JCHEM_LOGP>
11.89812134678323

> <ALOGPS_LOGS>
-7.03

> <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>
211.97960000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.83e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011440

> <GENERIC_NAME>
PE(P-18:1(9Z)/18:1(11Z))

$$$$