Mrv1652303032023582D          

 58 59  0  0  0  0            999 V2000
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   -4.6660  -15.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2133  -19.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989  -19.5542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6423  -19.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7857  -14.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2146  -14.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9291  -15.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6436  -14.6042    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
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  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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 25 26  2  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  2  0  0  0  0
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 48 54  1  0  0  0  0
  9 55  2  0  0  0  0
 55 56  1  0  0  0  0
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 57 25  1  0  0  0  0
 58 31  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0066197

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC1=CC(C)=C(CCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCCCCC2=C(C)C=C(CCCCC)O2)O1

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

> <INCHI_KEY>
NIGPZAQQXVZMDS-UHFFFAOYSA-N

> <FORMULA>
C44H74NO12P

> <MOLECULAR_WEIGHT>
840.045

> <EXACT_MASS>
839.494863825

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
97.61198161032735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
9.373372741330684

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178408325286326

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680848702881826

> <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>
4.17e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0066197

> <GENERIC_NAME>
PS(MonoMe(9,5)/MonoMe(9,5))

$$$$