1-10,13-epoxy-11,12-dimethyloctadeca-10,12-dienoic -2-12,15-epoxy-13,14-dimethyleicosa-12,14-dienoyl-sn-glycero-3-phosphocholine
  Mrv1652303032023452D          

 62 63  0  0  0  0            999 V2000
    6.3452  -21.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307  -20.9519    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2182  -21.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0432  -20.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162  -20.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162  -19.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2018  -19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2018  -18.4769    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3768  -18.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268  -18.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2018  -17.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162  -17.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2018  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4873  -16.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6294  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2285  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6574  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436  -17.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1306  -17.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5506  -17.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862  -18.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9631  -16.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4111  -16.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2685  -17.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0890  -17.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5739  -17.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3944  -17.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307  -16.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3452  -17.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0597  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7741  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4886  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2031  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9175  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6320  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3465  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0609  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7754  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4899  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2044  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2906  -15.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6775  -14.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0976  -15.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4331  -14.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6426  -17.4905    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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  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
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 18 19  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 31 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
 36 37  1  0  0  0  0
 13 38  1  0  0  0  0
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 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
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 56 57  1  0  0  0  0
 51 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
BMDB0065992

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC1=C(C)C(C)=C(CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC2=C(C)C(C)=C(CCCCC)O2)COP(O)(=O)OCC[N+](C)(C)C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C50H88NO10P/c1-10-12-24-30-45-40(3)42(5)47(60-45)32-26-20-16-14-15-17-23-29-35-50(53)59-44(39-58-62(54,55)57-37-36-51(7,8)9)38-56-49(52)34-28-22-19-18-21-27-33-48-43(6)41(4)46(61-48)31-25-13-11-2/h44H,10-39H2,1-9H3/p+1

> <INCHI_KEY>
CVRANXJFOZQQIJ-UHFFFAOYSA-O

> <FORMULA>
C50H89NO10P

> <MOLECULAR_WEIGHT>
895.2161

> <EXACT_MASS>
894.622409585

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
151

> <JCHEM_AVERAGE_POLARIZABILITY>
110.27896353524412

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-{[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy)[2-(trimethylazaniumyl)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
9.909661025861592

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550892545297226

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2769182536747454

> <JCHEM_POLAR_SURFACE_AREA>
134.64

> <JCHEM_REFRACTIVITY>
263.37480000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy(2-(trimethylammonio)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0065992

> <GENERIC_NAME>
PC(DiMe(9,5)/DiMe(11,5))

$$$$