1-14,17-epoxy-15,16-dimethyldocosa-14,16-dienoyl-2-12,15-epoxy-13-methyleicosa-12,14-dienoyl-sn-glycero-3-phosphoethanolamine
  Mrv1652303032023522D          

 61 62  0  0  1  0            999 V2000
    8.6089  -22.5099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8944  -22.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1799  -22.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4655  -22.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4655  -21.2724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.6405  -21.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2905  -21.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4655  -20.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1799  -20.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1799  -19.2099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4655  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7510  -19.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6076  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6792  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1082  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8227  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2516  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378  -20.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7247  -20.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1448  -20.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4804  -20.9556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5573  -19.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0053  -18.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3778  -19.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8627  -20.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6832  -19.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1681  -20.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9886  -20.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8944  -18.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6089  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6089  -20.0349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3233  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0378  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7523  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4668  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1812  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8957  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6102  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3246  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0391  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7536  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4681  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5543  -17.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9412  -17.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3613  -17.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6968  -17.0517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7738  -18.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2217  -19.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5942  -18.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9298  -19.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7503  -19.4460    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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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 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
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
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 32 34  1  0  0  0  0
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 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
 10 39  1  1  0  0  0
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M  END
> <DATABASE_ID>
BMDB0066104

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]C1=C(CCC)OC(CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC2=C(C)C([H])=C(CCCCC)O2)COP(O)(=O)OCCN)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C47H82NO10P/c1-5-7-22-28-42-36-40(4)45(57-42)30-24-18-14-10-8-9-11-16-20-25-31-46(49)53-37-43(38-55-59(51,52)54-34-33-48)58-47(50)32-26-21-17-13-12-15-19-23-29-44-39(3)35-41(56-44)27-6-2/h35-36,43H,5-34,37-38,48H2,1-4H3,(H,51,52)/t43-/m1/s1

> <INCHI_KEY>
PSGCAFYNLGKHJX-VZUYHUTRSA-N

> <FORMULA>
C47H82NO10P

> <MOLECULAR_WEIGHT>
852.1284

> <EXACT_MASS>
851.567634361

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
102.91713137435843

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-2-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.65

> <JCHEM_LOGP>
12.109074555280138

> <ALOGPS_LOGS>
-5.52

> <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>
236.51150000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-2-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0066104

> <GENERIC_NAME>
PE(MonoMe(13,5)/MonoMe(11,3))

$$$$