Mrv1652303032023572D          

 59 60  0  0  0  0            999 V2000
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   -4.9631  -16.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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   -8.3944  -17.7681    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
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   -2.9429  -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
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   -0.7995  -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
    0.6294  -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
    2.0584  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4873  -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
    4.9162  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162  -17.2394    0.0000 C   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
    5.6307  -18.4769    0.0000 P   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  -19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162  -19.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162  -20.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2018  -20.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307  -20.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3452  -20.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307  -16.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3452  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0597  -16.0019    0.0000 C   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
    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
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   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  2  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
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 31 32  2  0  0  0  0
 22 33  1  0  0  0  0
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 53 54  1  0  0  0  0
 51 55  1  0  0  0  0
  9 56  2  0  0  0  0
 56 57  1  0  0  0  0
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 55 46  1  0  0  0  0
 58 25  1  0  0  0  0
 59 31  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0066189

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC1=CC(C)=C(CCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCCCCCCC2=C(C)C(C)=C(CCC)O2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C45H76NO12P/c1-6-8-19-25-37-30-34(3)40(56-37)26-20-15-13-14-17-22-28-43(47)53-31-38(32-54-59(51,52)55-33-39(46)45(49)50)57-44(48)29-23-18-12-10-9-11-16-21-27-42-36(5)35(4)41(58-42)24-7-2/h30,38-39H,6-29,31-33,46H2,1-5H3,(H,49,50)(H,51,52)

> <INCHI_KEY>
NLUWMKMMKZJFKJ-UHFFFAOYSA-N

> <FORMULA>
C45H76NO12P

> <MOLECULAR_WEIGHT>
854.072

> <EXACT_MASS>
853.510513889

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
99.89449504126101

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-{[(2-{[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyl]oxy}-3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propoxy)(hydroxy)phosphoryl]oxy}propanoic acid

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
9.886791930429885

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178409784238489

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.468090899155405

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850935

> <JCHEM_POLAR_SURFACE_AREA>
197.95999999999998

> <JCHEM_REFRACTIVITY>
228.97860000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-[(2-{[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyl]oxy}-3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propoxy(hydroxy)phosphoryl)oxy]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0066189

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

$$$$