Mrv0541 02251204502D          

 52 51  0  0  1  0            999 V2000
    6.1362    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9941    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269   10.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    4.3677    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.7427    4.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3927    4.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    3.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    2.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5677    1.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    1.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    2.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    1.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    7.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    2.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 48 49  1  0  0  0  0
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 46 52  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB029024

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCCCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H66NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,34-35H,3-4,6,8-9,14-15,18-33,39H2,1-2H3,(H,42,43)(H,44,45)/t34-,35+/m1/s1

> <INCHI_KEY>
FMGPGIMIGMLEBQ-GPOMZPHUSA-N

> <FORMULA>
C38H66NO10P

> <MOLECULAR_WEIGHT>
727.9051

> <EXACT_MASS>
727.442433849

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
83.76121729944012

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({hydroxy[(2R)-3-(octadeca-9,12,15-trienoyloxy)-2-(tetradec-9-enoyloxy)propoxy]phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
8.045820138899275

> <ALOGPS_LOGS>
-6.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178396015655449

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991787528

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850061

> <JCHEM_POLAR_SURFACE_AREA>
171.67999999999998

> <JCHEM_REFRACTIVITY>
201.30020000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[hydroxy(2R)-3-(octadeca-9,12,15-trienoyloxy)-2-(tetradec-9-enoyloxy)propoxyphosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029024

> <GENERIC_NAME>
PS(18:3(9Z,12Z,15Z)/14:1(9Z))

$$$$