1,2-di12,15-epoxy-13,14-dimethyleicosa-12,14-dienoyl-sn-glycero-3-phosphoethanolamine
  Mrv1652303032023482D          

 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
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    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
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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
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    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
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   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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 22 23  1  0  0  0  0
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 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
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 10 37  1  1  0  0  0
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M  END
> <DATABASE_ID>
BMDB0066045

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC1=C(C)C(C)=C(CCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCC2=C(C)C(C)=C(CCC)O2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C47H82NO10P/c1-7-9-22-28-43-39(5)40(6)45(58-43)30-24-19-14-10-12-16-20-25-31-46(49)53-35-41(36-55-59(51,52)54-34-33-48)56-47(50)32-26-21-17-13-11-15-18-23-29-44-38(4)37(3)42(57-44)27-8-2/h41H,7-36,48H2,1-6H3,(H,51,52)/t41-/m1/s1

> <INCHI_KEY>
FSUFBULDCCHDBQ-VQJSHJPSSA-N

> <FORMULA>
C47H82NO10P

> <MOLECULAR_WEIGHT>
852.1284

> <EXACT_MASS>
851.567634361

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
102.88050027711131

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}-2-{[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.40

> <JCHEM_LOGP>
12.246780003507535

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688313691470202

> <JCHEM_PKA_STRONGEST_BASIC>
9.99992933636251

> <JCHEM_POLAR_SURFACE_AREA>
160.66000000000003

> <JCHEM_REFRACTIVITY>
237.39190000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}-2-{[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0066045

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

$$$$