Mrv1572004271600122D          

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   28.7782   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9177   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9203   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6322   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2059   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4914   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7769   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7756   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190   -5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1421   -6.3493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   17.7296   -5.6349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0624   -3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9046   -7.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0296   -7.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   29.4927   -5.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.7782   -3.7638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335   -5.4138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5546   -7.0638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM040801

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCC)=C(\[H])CCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)OC[C@]([H])(N)C(O)=O)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C36H68NO10P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-35(39)47-32(30-45-48(42,43)46-31-33(37)36(40)41)29-44-34(38)27-25-23-21-19-17-14-12-10-8-6-4-2/h10,12,32-33H,3-9,11,13-31,37H2,1-2H3,(H,40,41)(H,42,43)/b12-10+/t32-,33+/m1/s1

> <INCHI_KEY>
WZBGKKQULJHEDP-ZYMUAMRYSA-N

> <FORMULA>
C36H68NO10P

> <MOLECULAR_WEIGHT>
705.911

> <EXACT_MASS>
705.458084392

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
82.13835678918548

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-2-(hexadecanoyloxy)-3-[(9E)-tetradec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
8.24244777889927

> <ALOGPS_LOGS>
-6.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178396015655448

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991787523

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850063

> <JCHEM_POLAR_SURFACE_AREA>
171.67999999999998

> <JCHEM_REFRACTIVITY>
188.7484000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2R)-2-(hexadecanoyloxy)-3-[(9E)-tetradec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PS(14:1(9Z)/16:0)

$$$$