Mrv0541 02241201422D          

 37 36  0  0  1  0            999 V2000
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   23.7572  -10.1271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0820   -9.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1074  -10.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4069  -10.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2303  -10.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7825   -9.7373    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.3927   -9.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1723  -10.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4576   -9.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1327   -9.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8078   -9.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4830   -9.7373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3449  -10.9364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5118  -11.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2263  -10.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9408  -11.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6553  -10.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3698  -11.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0843  -10.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7987  -10.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5132  -11.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2277  -10.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9421  -10.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6566  -11.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3711  -10.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5145  -10.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2290  -10.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6579  -10.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5159  -11.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5159  -12.1442    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
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 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
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 30 31  1  0  0  0  0
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 32 33  2  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>
BMDB0011494

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H46NO7P/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/h6-7,9-10,12-13,15-16,18-19,26,29H,2-5,8,11,14,17,20-25,28H2,1H3,(H,31,32)/b7-6-,10-9-,13-12-,16-15-,19-18-/t26-/m1/s1

> <INCHI_KEY>
ZMHRXVSSWJALGN-GOGKNFEWSA-N

> <FORMULA>
C27H46NO7P

> <MOLECULAR_WEIGHT>
527.6304

> <EXACT_MASS>
527.301189343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
57.06638000116241

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-hydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
4.38766516199368

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.579269428761666

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688048675677842

> <JCHEM_PKA_STRONGEST_BASIC>
9.999917895732429

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
150.60150000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-hydroxypropoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011494

> <GENERIC_NAME>
LysoPE(0:0/22:5(4Z,7Z,10Z,13Z,16Z))

$$$$