1,2-di12,15-epoxy-13-methyleicosa-12,14-dienoyl-sn-glycero-3-phosphoethanolamine
  Mrv1652303032023512D          

 59 60  0  0  1  0            999 V2000
    7.4770  -21.1122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626  -20.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481  -21.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336  -20.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336  -19.8747    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5086  -19.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1586  -19.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336  -19.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481  -18.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481  -17.8122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3336  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6191  -17.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8477  -18.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1833  -19.5578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7082  -17.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0807  -18.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5656  -18.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3861  -18.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8710  -19.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6915  -19.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626  -17.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4770  -17.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4770  -18.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1915  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9060  -17.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6204  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3349  -17.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0494  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639  -17.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4783  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1928  -17.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9073  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6217  -17.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3362  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4224  -16.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8094  -16.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2294  -16.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5650  -15.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7980  -17.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6184  -18.0483    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 26 28  1  0  0  0  0
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 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 25 31  1  0  0  0  0
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 32 33  1  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
 10 37  1  1  0  0  0
 37 38  1  0  0  0  0
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 38 40  1  0  0  0  0
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 58 59  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0066095

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]C1=C(CCC)OC(CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC2=C(C)C([H])=C(CCCCC)O2)COP(O)(=O)OCCN)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C45H78NO10P/c1-5-7-20-26-40-34-38(4)43(55-40)28-22-17-12-8-10-14-18-23-29-44(47)51-35-41(36-53-57(49,50)52-32-31-46)56-45(48)30-24-19-15-11-9-13-16-21-27-42-37(3)33-39(54-42)25-6-2/h33-34,41H,5-32,35-36,46H2,1-4H3,(H,49,50)/t41-/m1/s1

> <INCHI_KEY>
WMQADRJXTNXYPP-VQJSHJPSSA-N

> <FORMULA>
C45H78NO10P

> <MOLECULAR_WEIGHT>
824.0753

> <EXACT_MASS>
823.536334233

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
98.4666608501853

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}-2-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.33

> <JCHEM_LOGP>
11.219937225280145

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688254276874687

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362465

> <JCHEM_POLAR_SURFACE_AREA>
160.66000000000003

> <JCHEM_REFRACTIVITY>
227.30950000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}-2-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0066095

> <GENERIC_NAME>
PE(MonoMe(11,5)/MonoMe(11,3))

$$$$