Mrv1652303032023562D          

 58 59  0  0  0  0            999 V2000
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   -5.2602  -18.0897    0.0000 C   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
   -4.7082  -17.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545  -17.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5256  -17.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0468  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613  -17.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6191  -17.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336  -17.3997    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626  -19.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0481  -21.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481  -21.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336  -22.3497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626  -22.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4770  -21.9372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626  -17.3997    0.0000 O   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
    7.4770  -18.6372    0.0000 O   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
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   16.2294  -16.4076    0.0000 C   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
   17.4624  -17.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7980  -17.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6184  -18.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7626  -23.1747    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
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 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
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 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 50 54  1  0  0  0  0
  7 55  2  0  0  0  0
 55 56  1  0  0  0  0
 55  1  1  0  0  0  0
 54 46  1  0  0  0  0
 57 25  1  0  0  0  0
 58 31  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0066167

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCC1=CC(C)=C(CCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCCCCCCC2=C(C)C=C(CCC)O2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C44H74NO12P/c1-5-23-36-29-34(3)40(55-36)25-19-15-11-7-9-13-17-21-27-42(46)52-31-38(32-53-58(50,51)54-33-39(45)44(48)49)57-43(47)28-22-18-14-10-8-12-16-20-26-41-35(4)30-37(56-41)24-6-2/h29-30,38-39H,5-28,31-33,45H2,1-4H3,(H,48,49)(H,50,51)

> <INCHI_KEY>
ACAVVJLZRNAWNK-UHFFFAOYSA-N

> <FORMULA>
C44H74NO12P

> <MOLECULAR_WEIGHT>
840.045

> <EXACT_MASS>
839.494863825

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
97.84012825279599

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
9.373372734316979

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.1784083299374797

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680848895084355

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850843

> <JCHEM_POLAR_SURFACE_AREA>
197.95999999999998

> <JCHEM_REFRACTIVITY>
223.93740000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.06e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0066167

> <GENERIC_NAME>
PS(MonoMe(11,3)/MonoMe(11,3))

$$$$