Mrv0541 02241203582D          

 58 57  0  0  1  0            999 V2000
   21.1271   -3.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2283   -4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5532   -4.5893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8780   -4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9034   -4.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2028   -4.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0263   -5.3689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5785   -4.1995    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1887   -3.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9683   -4.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2536   -3.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9287   -4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6038   -3.8097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1409   -5.3986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2999   -3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0972   -3.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2999   -2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1074   -4.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7713   -4.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2003   -4.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9147   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6292   -4.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0581   -4.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7726   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4871   -4.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2016   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9160   -4.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6305   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3450   -4.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0594   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7739   -4.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4884   -4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4884   -3.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078   -5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223   -5.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7367   -5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4513   -5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657   -5.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5947   -5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3091   -5.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0236   -5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7381   -5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4525   -5.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1671   -5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8815   -5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5960   -5.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3105   -5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0249   -5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4539   -5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8829   -5.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5974   -5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3118   -5.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3118   -6.6064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  3  7  1  6  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  3 14  1  1  0  0  0
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 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13  1  1  6  0  0  0
 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 57 58  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012362

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,40-41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-/t40-,41+/m1/s1

> <INCHI_KEY>
PWBBJQOVCTWPIM-FAYDGCQZSA-N

> <FORMULA>
C44H74NO10P

> <MOLECULAR_WEIGHT>
808.0328

> <EXACT_MASS>
807.505034105

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
91.88192342005766

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
9.989388815585949

> <ALOGPS_LOGS>
-7.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178396015626224

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991519666

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850063

> <JCHEM_POLAR_SURFACE_AREA>
171.68

> <JCHEM_REFRACTIVITY>
231.13940000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.46e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012362

> <GENERIC_NAME>
PS(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

$$$$