Mrv1652303032023552D          

 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
   -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
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   -3.6574  -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
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   -0.7995  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    2.7728  -16.0019    0.0000 C   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
    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
    4.9162  -16.4144    0.0000 O   0  0  0  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
    6.3452  -16.4144    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
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    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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   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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   15.5101  -15.7244    0.0000 C   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
   14.9580  -16.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307  -15.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1702  -13.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5202  -13.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6452  -13.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  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  1  0  0  0  0
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  7 56  2  0  0  0  0
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 45 34  1  0  0  0  0
 58 48  1  0  0  0  0
 59 54  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0066158

> <DATABASE_NAME>
bmdb

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

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

> <INCHI_KEY>
XWSKYQAQMSJPSP-UHFFFAOYSA-N

> <FORMULA>
C45H76NO12P

> <MOLECULAR_WEIGHT>
854.072

> <EXACT_MASS>
853.510513889

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
101.10895852134533

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
9.886791931095107

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178409783797371

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680908973326146

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850935

> <JCHEM_POLAR_SURFACE_AREA>
197.95999999999998

> <JCHEM_REFRACTIVITY>
228.9786000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0066158

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

$$$$