1-12,15-epoxy-13,14-dimethyleicosa-12,14-dienoyl-2-10,13-epoxy-11-methylhexadeca-10,12-dienoyl-sn-glycero-3-phosphoethanolamine
  Mrv1652303032023482D          

 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
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    4.9162  -16.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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   -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
   -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
   -7.5739  -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
    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
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  7  2  0  0  0  0
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 10 37  1  1  0  0  0
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M  END
> <DATABASE_ID>
BMDB0066048

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC1=C(C)C(C)=C(CCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C45H78NO10P/c1-7-9-20-26-41-37(5)38(6)43(56-41)28-21-16-12-10-11-13-18-23-29-44(47)51-33-39(34-53-57(49,50)52-32-31-46)54-45(48)30-24-19-15-14-17-22-27-42-36(4)35(3)40(55-42)25-8-2/h39H,7-34,46H2,1-6H3,(H,49,50)/t39-/m1/s1

> <INCHI_KEY>
OVXIMROCPJPGIZ-LDLOPFEMSA-N

> <FORMULA>
C45H78NO10P

> <MOLECULAR_WEIGHT>
824.0753

> <EXACT_MASS>
823.536334233

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
98.84560063548369

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

> <ALOGPS_LOGP>
7.11

> <JCHEM_LOGP>
11.357642673507538

> <ALOGPS_LOGS>
-5.43

> <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>
228.18990000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0066048

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

$$$$