Mrv1652303032023542D          

 58 59  0  0  0  0            999 V2000
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   -5.7067  -18.2464    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
   -4.5506  -17.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7836  -16.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5826  -15.2719    0.0000 C   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
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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
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    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
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    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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   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
   14.9580  -16.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3452  -14.7644    0.0000 O   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
    7.5827  -14.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6452  -13.9394    0.0000 O   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  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  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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 26 27  2  0  0  0  0
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 51 52  1  0  0  0  0
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  9 56  1  0  0  0  0
 56  4  1  0  0  0  0
 45 36  1  0  0  0  0
 57 48  1  0  0  0  0
 58 54  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0066144

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCC1=C(C)C(C)=C(CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)COP(O)(=O)OCC(N)C(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C44H74NO12P/c1-7-23-38-32(3)34(5)40(56-38)25-19-15-11-9-10-12-18-22-28-43(47)55-36(30-53-58(50,51)54-31-37(45)44(48)49)29-52-42(46)27-21-17-14-13-16-20-26-41-35(6)33(4)39(57-41)24-8-2/h36-37H,7-31,45H2,1-6H3,(H,48,49)(H,50,51)

> <INCHI_KEY>
YLXUJPJJHUFBRF-UHFFFAOYSA-N

> <FORMULA>
C44H74NO12P

> <MOLECULAR_WEIGHT>
840.045

> <EXACT_MASS>
839.494863825

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
99.0469871884325

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

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
9.511073789617148

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178411243185751

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680969279235847

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467851028

> <JCHEM_POLAR_SURFACE_AREA>
197.95999999999998

> <JCHEM_REFRACTIVITY>
224.8178000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0066144

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

$$$$