Mrv0541 02241201372D          

 51 50  0  0  1  0            999 V2000
   28.6853   -5.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0102   -5.4380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.3351   -5.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3605   -5.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6600   -5.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4834   -6.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0355   -5.0483    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.6458   -4.3731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4253   -5.7234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7107   -4.6585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.3858   -5.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0609   -4.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7360   -5.0483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5980   -6.2474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.9429   -5.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2259   -5.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5088   -5.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7917   -5.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0747   -5.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3576   -5.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6406   -5.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9350   -5.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2179   -5.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5008   -5.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7837   -5.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0667   -5.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3497   -5.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6326   -5.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9156   -5.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1981   -5.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4811   -5.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7636   -5.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6229   -6.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3373   -6.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0518   -6.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7663   -6.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4807   -6.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1953   -6.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9097   -6.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6242   -6.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3387   -6.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0531   -6.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7676   -6.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4821   -6.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1966   -6.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9111   -6.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6255   -6.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3400   -6.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0545   -6.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7689   -6.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7689   -7.4552    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  2  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  2  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  2  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>
BMDB0011409

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H76NO7P/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/h12-15,18,20,33,36,40H,3-11,16-17,19,21-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b14-12-,15-13-,20-18-,36-33-/t40-/m1/s1

> <INCHI_KEY>
FAYPJOANJXGJTO-LIWWULAASA-N

> <FORMULA>
C41H76NO7P

> <MOLECULAR_WEIGHT>
726.0184

> <EXACT_MASS>
725.535940303

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
88.05053928112571

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.17

> <JCHEM_LOGP>
11.536199690116577

> <ALOGPS_LOGS>
-7.00

> <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>
213.09620000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.26e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011409

> <GENERIC_NAME>
PE(P-18:1(11Z)/18:2(9Z,12Z))

$$$$