1-12,15-epoxy-13-methyleicosa-12,14-dienoyl-2-10,13-epoxy-11,12-dimethyloctadeca-10,12-dienoic -sn-glycero-3-phosphoethanolamine
  Mrv1652303032023502D          

 57 58  0  0  1  0            999 V2000
    7.7741  -19.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0597  -19.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3452  -19.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307  -19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307  -18.4769    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8057  -18.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4557  -18.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307  -17.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3452  -17.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3452  -16.4144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6307  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162  -16.4144    0.0000 O   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
    4.2018  -15.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4873  -16.4144    0.0000 C   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
    2.0584  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 H   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
   -5.7836  -16.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    7.0597  -16.0019    0.0000 O   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
    7.7741  -17.2394    0.0000 O   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
   15.5101  -15.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9580  -16.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3305  -15.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6661  -16.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4866  -16.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8221  -17.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  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  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 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
 10 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 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  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  0  0  0  0
 46 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0066085

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]C1=C(CCC)OC(CCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCCCC)O2)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C44H76NO10P/c1-6-8-19-26-41-36(4)37(5)42(55-41)27-21-16-13-14-18-23-29-44(47)54-39(34-52-56(48,49)51-31-30-45)33-50-43(46)28-22-17-12-10-9-11-15-20-25-40-35(3)32-38(53-40)24-7-2/h32,39H,6-31,33-34,45H2,1-5H3,(H,48,49)/t39-/m1/s1

> <INCHI_KEY>
IBLHROXOYXNZKK-LDLOPFEMSA-N

> <FORMULA>
C44H76NO10P

> <MOLECULAR_WEIGHT>
810.0487

> <EXACT_MASS>
809.520684169

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
96.51588771113373

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.05

> <JCHEM_LOGP>
10.844221284393875

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688283979775147

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362486

> <JCHEM_POLAR_SURFACE_AREA>
160.66000000000003

> <JCHEM_REFRACTIVITY>
223.14870000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0066085

> <GENERIC_NAME>
PE(MonoMe(11,3)/DiMe(9,5))

$$$$