1,2-di10,13-epoxy-11-methylhexadeca-10,12-dienoyl-sn-glycero-3-phosphoethanolamine
  Mrv1652303032023492D          

 53 54  0  0  1  0            999 V2000
    6.6423  -18.3167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9278  -17.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2133  -18.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989  -17.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989  -17.0792    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739  -17.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239  -17.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989  -16.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2133  -15.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2133  -15.0167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4989  -14.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844  -15.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699  -14.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699  -13.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554  -15.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410  -14.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265  -15.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120  -14.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024  -15.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169  -14.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314  -15.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6458  -14.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3603  -15.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4466  -15.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335  -16.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2535  -16.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5891  -16.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6660  -15.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140  -14.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4865  -15.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9714  -15.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7919  -15.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9278  -14.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6423  -15.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6423  -15.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3567  -14.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0712  -15.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7857  -14.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5002  -15.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2146  -14.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9291  -15.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6436  -14.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3580  -15.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0725  -14.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1587  -13.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5457  -13.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9657  -13.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3013  -12.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3782  -14.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8262  -14.9398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1987  -14.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5343  -15.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3547  -15.2528    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
 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  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 23 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 49 50  1  0  0  0  0
 44 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0066066

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCC1=C(C)C(C)=C(CCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C41H70NO10P/c1-7-21-36-31(3)33(5)38(51-36)23-17-13-9-11-15-19-25-40(43)47-29-35(30-49-53(45,46)48-28-27-42)50-41(44)26-20-16-12-10-14-18-24-39-34(6)32(4)37(52-39)22-8-2/h35H,7-30,42H2,1-6H3,(H,45,46)/t35-/m1/s1

> <INCHI_KEY>
JZTBVIMTIWLPNI-PGUFJCEWSA-N

> <FORMULA>
C41H70NO10P

> <MOLECULAR_WEIGHT>
767.969

> <EXACT_MASS>
767.473733977

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
89.94924039827255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2,3-bis({[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy})propoxy]phosphinic acid

> <ALOGPS_LOGP>
6.31

> <JCHEM_LOGP>
9.579368013507134

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688313747903909

> <JCHEM_PKA_STRONGEST_BASIC>
9.99992933636251

> <JCHEM_POLAR_SURFACE_AREA>
160.66000000000003

> <JCHEM_REFRACTIVITY>
209.78590000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2,3-bis({[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy})propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0066066

> <GENERIC_NAME>
PE(DiMe(9,3)/DiMe(9,3))

$$$$