Mrv1652303032023562D          

 62 63  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
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    5.3336  -22.3497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   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
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   16.6419  -17.1221    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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 56 57  1  0  0  0  0
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 61 27  1  0  0  0  0
 62 33  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0066177

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H82NO12P/c1-5-7-21-27-40-33-38(3)44(59-40)29-23-17-13-9-11-15-19-25-31-46(50)56-35-42(36-57-62(54,55)58-37-43(49)48(52)53)61-47(51)32-26-20-16-12-10-14-18-24-30-45-39(4)34-41(60-45)28-22-8-6-2/h33-34,42-43H,5-32,35-37,49H2,1-4H3,(H,52,53)(H,54,55)

> <INCHI_KEY>
HNVSBERRWDOXPI-UHFFFAOYSA-N

> <FORMULA>
C48H82NO12P

> <MOLECULAR_WEIGHT>
896.153

> <EXACT_MASS>
895.557464082

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
106.09787620430725

> <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-pentylfuran-2-yl)undecanoyl]oxy})propoxy](hydroxy)phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
11.15164740114177

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178408325286326

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680848702881821

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850843

> <JCHEM_POLAR_SURFACE_AREA>
197.95999999999998

> <JCHEM_REFRACTIVITY>
242.34140000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0066177

> <GENERIC_NAME>
PS(MonoMe(11,5)/MonoMe(11,5))

$$$$