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

 61 62  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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   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6419  -17.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0899  -17.7352    0.0000 O   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
   18.9540  -18.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7745  -18.8882    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 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
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 25 26  2  0  0  0  0
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 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 25 31  1  0  0  0  0
 30 32  1  0  0  0  0
 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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 51 53  1  0  0  0  0
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 53 55  2  0  0  0  0
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 60 61  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0066046

> <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(CCCCC)O2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C49H86NO10P/c1-7-9-23-29-44-39(3)41(5)46(59-44)31-25-19-15-11-13-17-21-27-33-48(51)55-37-43(38-57-61(53,54)56-36-35-50)58-49(52)34-28-22-18-14-12-16-20-26-32-47-42(6)40(4)45(60-47)30-24-10-8-2/h43H,7-38,50H2,1-6H3,(H,53,54)/t43-/m1/s1

> <INCHI_KEY>
IBAYQVACCJSDJX-VZUYHUTRSA-N

> <FORMULA>
C49H86NO10P

> <MOLECULAR_WEIGHT>
880.1816

> <EXACT_MASS>
879.598934489

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
107.22903789882915

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.66

> <JCHEM_LOGP>
13.13591733350795

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688313635036495

> <JCHEM_PKA_STRONGEST_BASIC>
9.99992933636251

> <JCHEM_POLAR_SURFACE_AREA>
160.66000000000003

> <JCHEM_REFRACTIVITY>
246.59390000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0066046

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

$$$$