1-10,13-epoxy-11-methylhexadeca-10,12-dienoyl-2-14,17-epoxy-15,16-dimethyldocosa-14,16-dienoyl-sn-glycero-3-phosphoethanolamine
  Mrv1652303032023492D          

 59 60  0  0  1  0            999 V2000
    6.0481  -21.1122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336  -20.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6191  -21.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047  -20.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047  -19.8747    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797  -19.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7297  -19.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047  -19.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6191  -17.8122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9047  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902  -17.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2400  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0407  -18.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8477  -18.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2602  -18.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    5.3336  -17.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481  -17.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481  -18.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626  -17.3997    0.0000 C   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
    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 H   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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   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
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 22 23  1  0  0  0  0
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 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
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 58 59  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0066070

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H80NO10P/c1-6-8-21-27-40-34-37(3)42(55-40)28-22-17-13-11-9-10-12-14-20-25-31-46(49)56-41(36-54-58(50,51)53-33-32-47)35-52-45(48)30-24-19-16-15-18-23-29-44-39(5)38(4)43(57-44)26-7-2/h34,41H,6-33,35-36,47H2,1-5H3,(H,50,51)/t41-/m1/s1

> <INCHI_KEY>
IFMRRAJTAAOPDW-VQJSHJPSSA-N

> <FORMULA>
C46H80NO10P

> <MOLECULAR_WEIGHT>
838.1019

> <EXACT_MASS>
837.551984297

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
101.00782785209509

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}-2-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.41

> <JCHEM_LOGP>
11.733358614393802

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688283988772953

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362486

> <JCHEM_POLAR_SURFACE_AREA>
160.66000000000003

> <JCHEM_REFRACTIVITY>
232.35070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}-2-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0066070

> <GENERIC_NAME>
PE(DiMe(9,3)/MonoMe(13,5))

$$$$