Mrv1572004261619502D          

 55 54  0  0  1  0            999 V2000
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   10.0105    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2974    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3012   -0.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0118    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5868   -0.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.8723    0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.8723    1.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8697    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1578    2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5842    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1578    2.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2987    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4434    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0131    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4434    4.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7276    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7289    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4421    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2999    5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5855    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1565    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3960    9.2072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565    6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6960    7.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.0144    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   27.8723   -0.8842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.3012    0.7658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   26.4434    5.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM040215

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])CCCCCC\C([H])=C(/[H])OC[C@]([H])(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,33,36,40H,3-16,18,20-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b19-17+,36-33+/t40-/m1/s1

> <INCHI_KEY>
OBAAWAYLQLYWNN-GQRMYYJZSA-N

> <FORMULA>
C41H80NO7P

> <MOLECULAR_WEIGHT>
730.065

> <EXACT_MASS>
729.567240918

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
92.48756826348519

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(1E,9E)-octadeca-1,9-dien-1-yloxy]-2-(octadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.32

> <JCHEM_LOGP>
12.260043003449889

> <ALOGPS_LOGS>
-7.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688005890409598

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362282

> <JCHEM_POLAR_SURFACE_AREA>
117.31000000000003

> <JCHEM_REFRACTIVITY>
210.86300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.77e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(1E,9E)-octadeca-1,9-dien-1-yloxy]-2-(octadecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(P-18:1(9Z)/18:0)

$$$$