Mrv0541 02241201422D          

 39 38  0  0  1  0            999 V2000
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   24.8984   -5.7372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.2231   -5.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2487   -5.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5480   -5.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3715   -6.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9238   -5.3475    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.5341   -4.6722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3136   -6.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5990   -4.9577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2741   -5.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9494   -4.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6245   -5.3475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4861   -6.5467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2227   -6.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9372   -6.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6518   -6.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3663   -6.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7954   -6.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099   -6.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2244   -6.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9390   -6.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6534   -6.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3681   -6.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0843   -6.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6570   -7.7546    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
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  2 14  1  1  0  0  0
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 17 16  1  0  0  0  0
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 33 32  2  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
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 38  6  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011499

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(32)37-28(26-31)27-36-38(33,34)35-25-24-30/h3-4,6-7,9-10,12-13,15-16,18-19,28,31H,2,5,8,11,14,17,20-27,30H2,1H3,(H,33,34)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t28-/m1/s1

> <INCHI_KEY>
FQPLXQPTXKRVQH-RGSQNDLGSA-N

> <FORMULA>
C29H48NO7P

> <MOLECULAR_WEIGHT>
553.6677

> <EXACT_MASS>
553.316839407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
60.64476382862631

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-hydroxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
4.914880835327011

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.57926965238397

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688048676175844

> <JCHEM_PKA_STRONGEST_BASIC>
9.999917895738319

> <JCHEM_POLAR_SURFACE_AREA>
128.31

> <JCHEM_REFRACTIVITY>
160.92010000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-3-hydroxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyloxy]propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011499

> <GENERIC_NAME>
LysoPE(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z))

$$$$