Mrv1652303032023532D          

 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
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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
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    7.0597  -19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6307  -20.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  9 56  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0066120

> <DATABASE_NAME>
bmdb

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

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

> <INCHI_KEY>
OVAAHOPQDWPMKM-UHFFFAOYSA-N

> <FORMULA>
C44H74NO12P

> <MOLECULAR_WEIGHT>
840.045

> <EXACT_MASS>
839.494863825

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
98.14051320728487

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0066120

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

$$$$