Mrv0541 02241201422D          

 37 36  0  0  1  0            999 V2000
   26.1805   -8.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5054   -9.0467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.8303   -8.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8557   -9.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1552   -9.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9786   -9.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5307   -8.6569    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.1410   -7.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9205   -9.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2059   -8.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8810   -8.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5561   -8.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2312   -8.6569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0932   -9.8560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2601   -9.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9746  -10.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6891   -9.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4036  -10.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1181   -9.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8325  -10.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5470  -10.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2615   -9.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9759  -10.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904  -10.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4049   -9.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1194  -10.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8339  -10.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5483   -9.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2628  -10.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9773  -10.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6917   -9.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4062  -10.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1207   -9.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8352  -10.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5497   -9.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2642  -10.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2642  -11.0638    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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  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  6  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011493

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)35-26(24-29)25-34-36(31,32)33-23-22-28/h6-7,9-10,12-13,15-16,26,29H,2-5,8,11,14,17-25,28H2,1H3,(H,31,32)/b7-6-,10-9-,13-12-,16-15-/t26-/m1/s1

> <INCHI_KEY>
VLFJNHPNIOTOOA-YMIVKDKMSA-N

> <FORMULA>
C27H48NO7P

> <MOLECULAR_WEIGHT>
529.6463

> <EXACT_MASS>
529.316839407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
59.31018224379191

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-hydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
5.27

> <JCHEM_LOGP>
4.749586818660343

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.579269652388973

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688048676175866

> <JCHEM_PKA_STRONGEST_BASIC>
9.999917895738319

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
149.48490000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-hydroxypropoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011493

> <GENERIC_NAME>
LysoPE(0:0/22:4(7Z,10Z,13Z,16Z))

$$$$