Hmdb loader

Showing metabocard for Piflufolastat F 18  (HMDB0304843)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 19:47:01 UTC
Update Date2021-09-24 19:47:01 UTC
HMDB IDHMDB0304843
Secondary Accession NumbersNone
Metabolite Identification
Common NamePiflufolastat F 18 
Description
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304843 (Piflufolastat F 18 )


  Mrv1652309242121472D          

 31 31  0  0  1  0            999 V2000
    3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
  6 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  ISO  1  23  18
M  END
Download

3D MOL for HMDB0304843 (Piflufolastat F 18 )

HMDB0304843
     RDKit          3D
Piflufolastat F 18
 54 54  0  0  0  0  0  0  0  0999 V2000
    4.9416    1.8627    4.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2714    1.0776    3.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5658    1.0033    3.4838 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2385    0.2009    3.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174    0.9432    2.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    0.0233    1.6635 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6215    0.7427    0.6630 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243    0.3502   -0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027   -0.6172   -0.9809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796    1.0137   -1.6997 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0337    0.6656   -3.0984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3798    0.3671   -3.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -0.7893   -2.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402   -1.0904   -3.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9602   -2.2370   -2.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0824   -2.0038   -1.1420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595   -0.9148   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4516   -0.1419   -1.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0037   -0.6486    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282   -1.3621    1.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4879   -1.0848    3.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3387   -0.0788    3.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5386    0.2420    4.7300 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9905    0.6077    2.4686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8630    0.3707    1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325    1.8193   -3.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423    2.9097   -3.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582    1.6864   -5.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -0.6234    2.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142   -0.4291    2.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350   -1.4542    3.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8652    0.9641    2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121   -0.2610    4.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7501   -0.6347    2.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0783    1.3331    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    1.8091    2.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918   -0.7485    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881    1.5355    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597    1.7961   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190   -0.1684   -3.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    1.2801   -3.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.1276   -4.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817   -0.5108   -1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   -1.6887   -2.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852   -1.4410   -4.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958   -0.2124   -3.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824   -2.3836   -2.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3767   -3.1551   -2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -2.6230   -0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461   -2.1623    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692   -1.6296    3.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4069    0.9459    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759    1.8960   -5.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552   -1.5845    4.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 11 26  1  0
 26 27  2  0
 26 28  1  0
  6 29  1  0
 29 30  2  0
 29 31  1  0
 25 19  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  6
  7 38  1  0
 10 39  1  0
 11 40  1  1
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 20 50  1  0
 21 51  1  0
 25 52  1  0
 28 53  1  0
 31 54  1  0
M  ISO  1  23  18
M  END
Download

3D SDF for HMDB0304843 (Piflufolastat F 18 )


  Mrv1652309242121472D          

 31 31  0  0  1  0            999 V2000
    3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
  6 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  ISO  1  23  18
M  END
> <DATABASE_ID>
HMDB0304843

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)C1=CC=C([18F])N=C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H23FN4O8/c19-13-6-4-10(9-21-13)15(26)20-8-2-1-3-11(16(27)28)22-18(31)23-12(17(29)30)5-7-14(24)25/h4,6,9,11-12H,1-3,5,7-8H2,(H,20,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t11-,12-/m0/s1/i19-1

> <INCHI_KEY>
OLWVRJUNLXQDSP-MVBOSPHXSA-N

> <FORMULA>
C18H23FN4O8

> <MOLECULAR_WEIGHT>
441.403

> <EXACT_MASS>
441.152526384

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.99984137013564

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-({[(1S)-1-carboxy-5-{[6-(¹⁸F)fluoropyridin-3-yl]formamido}pentyl]carbamoyl}amino)pentanedioic acid

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-0.316056802333333

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.6101406426512996

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9897542040498437

> <JCHEM_POLAR_SURFACE_AREA>
195.01999999999998

> <JCHEM_REFRACTIVITY>
101.38409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(1S)-1-carboxy-5-{[6-(¹⁸F)fluoropyridin-3-yl]formamido}pentyl]carbamoyl}amino)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304843 (Piflufolastat F 18 )

HMDB0304843
     RDKit          3D
Piflufolastat F 18
 54 54  0  0  0  0  0  0  0  0999 V2000
    4.9416    1.8627    4.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2714    1.0776    3.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5658    1.0033    3.4838 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2385    0.2009    3.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174    0.9432    2.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    0.0233    1.6635 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6215    0.7427    0.6630 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243    0.3502   -0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027   -0.6172   -0.9809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796    1.0137   -1.6997 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0337    0.6656   -3.0984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3798    0.3671   -3.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -0.7893   -2.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402   -1.0904   -3.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9602   -2.2370   -2.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0824   -2.0038   -1.1420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595   -0.9148   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4516   -0.1419   -1.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0037   -0.6486    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282   -1.3621    1.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4879   -1.0848    3.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3387   -0.0788    3.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5386    0.2420    4.7300 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9905    0.6077    2.4686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8630    0.3707    1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325    1.8193   -3.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423    2.9097   -3.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582    1.6864   -5.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -0.6234    2.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142   -0.4291    2.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350   -1.4542    3.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8652    0.9641    2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121   -0.2610    4.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7501   -0.6347    2.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0783    1.3331    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    1.8091    2.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918   -0.7485    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881    1.5355    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597    1.7961   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190   -0.1684   -3.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    1.2801   -3.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.1276   -4.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817   -0.5108   -1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   -1.6887   -2.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852   -1.4410   -4.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958   -0.2124   -3.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824   -2.3836   -2.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3767   -3.1551   -2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -2.6230   -0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461   -2.1623    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692   -1.6296    3.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4069    0.9459    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759    1.8960   -5.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552   -1.5845    4.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 11 26  1  0
 26 27  2  0
 26 28  1  0
  6 29  1  0
 29 30  2  0
 29 31  1  0
 25 19  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  6
  7 38  1  0
 10 39  1  0
 11 40  1  1
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 20 50  1  0
 21 51  1  0
 25 52  1  0
 28 53  1  0
 31 54  1  0
M  ISO  1  23  18
M  END
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PDB for HMDB0304843 (Piflufolastat F 18 )

HEADER    PROTEIN                                 24-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-21         0                                  
HETATM    1  O   UNK     0       6.668 -16.170   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.002 -18.480   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      13.337 -16.940   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      14.670 -14.630   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      16.004 -16.940   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      24.006 -16.940   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      25.340 -14.630   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.007 -16.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.341 -16.940   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   23  F   UNK     0      30.675 -19.250   0.000  0.00  0.00           F+0
HETATM   24  N   UNK     0      28.007 -19.250   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      18.672 -13.860   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      16.004 -13.860   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.337 -13.860   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   29                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   26                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   19                                                       
CONECT   26   11   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29    6   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END
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3D PDB for HMDB0304843 (Piflufolastat F 18 )

COMPND    HMDB0304843
HETATM    1  O1  UNL     1       4.942   1.863   4.819  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.271   1.078   3.920  1.00  0.00           C  
HETATM    3  O2  UNL     1       6.566   1.003   3.484  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.239   0.201   3.304  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.417   0.943   2.289  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.412   0.023   1.664  1.00  0.00           C  
HETATM    7  N1  UNL     1       1.622   0.743   0.663  1.00  0.00           N  
HETATM    8  C5  UNL     1       1.724   0.350  -0.686  1.00  0.00           C  
HETATM    9  O3  UNL     1       2.503  -0.617  -0.981  1.00  0.00           O  
HETATM   10  N2  UNL     1       0.980   1.014  -1.700  1.00  0.00           N  
HETATM   11  C6  UNL     1       1.034   0.666  -3.098  1.00  0.00           C  
HETATM   12  C7  UNL     1      -0.380   0.367  -3.613  1.00  0.00           C  
HETATM   13  C8  UNL     1      -0.938  -0.789  -2.812  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.340  -1.090  -3.315  1.00  0.00           C  
HETATM   15  C10 UNL     1      -2.960  -2.237  -2.555  1.00  0.00           C  
HETATM   16  N3  UNL     1      -3.082  -2.004  -1.142  1.00  0.00           N  
HETATM   17  C11 UNL     1      -3.859  -0.915  -0.687  1.00  0.00           C  
HETATM   18  O4  UNL     1      -4.452  -0.142  -1.520  1.00  0.00           O  
HETATM   19  C12 UNL     1      -4.004  -0.649   0.734  1.00  0.00           C  
HETATM   20  C13 UNL     1      -3.328  -1.362   1.680  1.00  0.00           C  
HETATM   21  C14 UNL     1      -3.488  -1.085   3.040  1.00  0.00           C  
HETATM   22  C15 UNL     1      -4.339  -0.079   3.412  1.00  0.00           C  
HETATM   23  F1  UNL     1      -4.539   0.242   4.730  1.00  0.00           F  
HETATM   24  N4  UNL     1      -4.990   0.608   2.469  1.00  0.00           N  
HETATM   25  C16 UNL     1      -4.863   0.371   1.156  1.00  0.00           C  
HETATM   26  C17 UNL     1       1.533   1.819  -3.919  1.00  0.00           C  
HETATM   27  O5  UNL     1       1.842   2.910  -3.399  1.00  0.00           O  
HETATM   28  O6  UNL     1       1.658   1.686  -5.293  1.00  0.00           O  
HETATM   29  C18 UNL     1       1.477  -0.623   2.586  1.00  0.00           C  
HETATM   30  O7  UNL     1       0.214  -0.429   2.454  1.00  0.00           O  
HETATM   31  O8  UNL     1       1.835  -1.454   3.618  1.00  0.00           O  
HETATM   32  H1  UNL     1       6.865   0.964   2.520  1.00  0.00           H  
HETATM   33  H2  UNL     1       3.612  -0.261   4.106  1.00  0.00           H  
HETATM   34  H3  UNL     1       4.750  -0.635   2.793  1.00  0.00           H  
HETATM   35  H4  UNL     1       4.078   1.333   1.485  1.00  0.00           H  
HETATM   36  H5  UNL     1       2.918   1.809   2.787  1.00  0.00           H  
HETATM   37  H6  UNL     1       2.992  -0.749   1.120  1.00  0.00           H  
HETATM   38  H7  UNL     1       0.988   1.535   0.933  1.00  0.00           H  
HETATM   39  H8  UNL     1       0.360   1.796  -1.414  1.00  0.00           H  
HETATM   40  H9  UNL     1       1.719  -0.168  -3.251  1.00  0.00           H  
HETATM   41  H10 UNL     1      -0.969   1.280  -3.473  1.00  0.00           H  
HETATM   42  H11 UNL     1      -0.357   0.128  -4.692  1.00  0.00           H  
HETATM   43  H12 UNL     1      -0.982  -0.511  -1.745  1.00  0.00           H  
HETATM   44  H13 UNL     1      -0.336  -1.689  -2.954  1.00  0.00           H  
HETATM   45  H14 UNL     1      -2.285  -1.441  -4.384  1.00  0.00           H  
HETATM   46  H15 UNL     1      -2.996  -0.212  -3.331  1.00  0.00           H  
HETATM   47  H16 UNL     1      -3.982  -2.384  -2.993  1.00  0.00           H  
HETATM   48  H17 UNL     1      -2.377  -3.155  -2.779  1.00  0.00           H  
HETATM   49  H18 UNL     1      -2.611  -2.623  -0.471  1.00  0.00           H  
HETATM   50  H19 UNL     1      -2.646  -2.162   1.445  1.00  0.00           H  
HETATM   51  H20 UNL     1      -2.969  -1.630   3.810  1.00  0.00           H  
HETATM   52  H21 UNL     1      -5.407   0.946   0.402  1.00  0.00           H  
HETATM   53  H22 UNL     1       2.576   1.896  -5.694  1.00  0.00           H  
HETATM   54  H23 UNL     1       1.355  -1.584   4.479  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   29   37
CONECT    7    8   38
CONECT    8    9    9   10
CONECT   10   11   39
CONECT   11   12   26   40
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16   47   48
CONECT   16   17   49
CONECT   17   18   18   19
CONECT   19   20   20   25
CONECT   20   21   50
CONECT   21   22   22   51
CONECT   22   23   24
CONECT   24   25   25
CONECT   25   52
CONECT   26   27   27   28
CONECT   28   53
CONECT   29   30   30   31
CONECT   31   54
END
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SMILES for HMDB0304843 (Piflufolastat F 18 )

OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)C1=CC=C([18F])N=C1)C(O)=O)C(O)=O
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INCHI for HMDB0304843 (Piflufolastat F 18 )

InChI=1S/C18H23FN4O8/c19-13-6-4-10(9-21-13)15(26)20-8-2-1-3-11(16(27)28)22-18(31)23-12(17(29)30)5-7-14(24)25/h4,6,9,11-12H,1-3,5,7-8H2,(H,20,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t11-,12-/m0/s1/i19-1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC18H23FN4O8
Average Molecular Weight441.403
Monoisotopic Molecular Weight441.152526384
IUPAC Name(2S)-2-({[(1S)-1-carboxy-5-{[6-(¹⁸F)fluoropyridin-3-yl]formamido}pentyl]carbamoyl}amino)pentanedioic acid
Traditional Name(2S)-2-({[(1S)-1-carboxy-5-{[6-(¹⁸F)fluoropyridin-3-yl]formamido}pentyl]carbamoyl}amino)pentanedioic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)C1=CC=C([18F])N=C1)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C18H23FN4O8/c19-13-6-4-10(9-21-13)15(26)20-8-2-1-3-11(16(27)28)22-18(31)23-12(17(29)30)5-7-14(24)25/h4,6,9,11-12H,1-3,5,7-8H2,(H,20,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t11-,12-/m0/s1/i19-1
InChI KeyOLWVRJUNLXQDSP-MVBOSPHXSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.37ALOGPS
logP-0.32ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)2.99ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area195.02 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity101.38 m³·mol⁻¹ChemAxon
Polarizability42 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+193.43732859911
AllCCS[M+H-H2O]+191.58132859911
AllCCS[M+Na]+195.61232859911
AllCCS[M+NH4]+195.1332859911
AllCCS[M-H]-195.93732859911
AllCCS[M+Na-2H]-196.61632859911
AllCCS[M+HCOO]-197.50632859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Piflufolastat F 18 ,4TMS,isomer #1C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)N[C@@H](CCCCNC(=O)C1=CC=C([18F])N=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C3554.1Semi standard non polar33892256
Piflufolastat F 18 ,4TMS,isomer #1C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)N[C@@H](CCCCNC(=O)C1=CC=C([18F])N=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C3207.8Standard non polar33892256
Piflufolastat F 18 ,4TMS,isomer #1C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)N[C@@H](CCCCNC(=O)C1=CC=C([18F])N=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C4429.9Standard polar33892256
Piflufolastat F 18 ,4TMS,isomer #10C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C3465.3Semi standard non polar33892256
Piflufolastat F 18 ,4TMS,isomer #10C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C3302.8Standard non polar33892256
Piflufolastat F 18 ,4TMS,isomer #10C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C4564.7Standard polar33892256
Piflufolastat F 18 ,4TMS,isomer #11C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3482.6Semi standard non polar33892256
Piflufolastat F 18 ,4TMS,isomer #11C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3159.7Standard non polar33892256
Piflufolastat F 18 ,4TMS,isomer #11C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C4524.2Standard polar33892256
Piflufolastat F 18 ,4TMS,isomer #12C[Si](C)(C)OC(=O)[C@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)NC(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C3515.9Semi standard non polar33892256
Piflufolastat F 18 ,4TMS,isomer #12C[Si](C)(C)OC(=O)[C@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)NC(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C3162.7Standard non polar33892256
Piflufolastat F 18 ,4TMS,isomer #12C[Si](C)(C)OC(=O)[C@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)NC(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C4528.2Standard polar33892256
Piflufolastat F 18 ,4TMS,isomer #13C[Si](C)(C)OC(=O)[C@H](CCCCNC(=O)C1=CC=C([18F])N=C1)N(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3537.7Semi standard non polar33892256
Piflufolastat F 18 ,4TMS,isomer #13C[Si](C)(C)OC(=O)[C@H](CCCCNC(=O)C1=CC=C([18F])N=C1)N(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3310.4Standard non polar33892256
Piflufolastat F 18 ,4TMS,isomer #13C[Si](C)(C)OC(=O)[C@H](CCCCNC(=O)C1=CC=C([18F])N=C1)N(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4355.1Standard polar33892256
Piflufolastat F 18 ,4TMS,isomer #14C[Si](C)(C)OC(=O)[C@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)N(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)[Si](C)(C)C3473.4Semi standard non polar33892256
Piflufolastat F 18 ,4TMS,isomer #14C[Si](C)(C)OC(=O)[C@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)N(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)[Si](C)(C)C3274.9Standard non polar33892256
Piflufolastat F 18 ,4TMS,isomer #14C[Si](C)(C)OC(=O)[C@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)N(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)[Si](C)(C)C4491.3Standard polar33892256
Piflufolastat F 18 ,4TMS,isomer #15C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C3482.4Semi standard non polar33892256
Piflufolastat F 18 ,4TMS,isomer #15C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C3274.9Standard non polar33892256
Piflufolastat F 18 ,4TMS,isomer #15C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C4513.8Standard polar33892256
Piflufolastat F 18 ,4TMS,isomer #2C[Si](C)(C)OC(=O)CC[C@H](NC(=O)N([C@@H](CCCCNC(=O)C1=CC=C([18F])N=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C3529.9Semi standard non polar33892256
Piflufolastat F 18 ,4TMS,isomer #2C[Si](C)(C)OC(=O)CC[C@H](NC(=O)N([C@@H](CCCCNC(=O)C1=CC=C([18F])N=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C3202.9Standard non polar33892256
Piflufolastat F 18 ,4TMS,isomer #2C[Si](C)(C)OC(=O)CC[C@H](NC(=O)N([C@@H](CCCCNC(=O)C1=CC=C([18F])N=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C4426.6Standard polar33892256
Piflufolastat F 18 ,4TMS,isomer #3C[Si](C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3593.9Semi standard non polar33892256
Piflufolastat F 18 ,4TMS,isomer #3C[Si](C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3202.1Standard non polar33892256
Piflufolastat F 18 ,4TMS,isomer #3C[Si](C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4464.2Standard polar33892256
Piflufolastat F 18 ,4TMS,isomer #4C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)N([C@@H](CCCCNC(=O)C1=CC=C([18F])N=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3531.6Semi standard non polar33892256
Piflufolastat F 18 ,4TMS,isomer #4C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)N([C@@H](CCCCNC(=O)C1=CC=C([18F])N=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3329.0Standard non polar33892256
Piflufolastat F 18 ,4TMS,isomer #4C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)N([C@@H](CCCCNC(=O)C1=CC=C([18F])N=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4404.1Standard polar33892256
Piflufolastat F 18 ,4TMS,isomer #5C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)N[C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3504.3Semi standard non polar33892256
Piflufolastat F 18 ,4TMS,isomer #5C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)N[C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3188.3Standard non polar33892256
Piflufolastat F 18 ,4TMS,isomer #5C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)N[C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C4562.6Standard polar33892256
Piflufolastat F 18 ,4TMS,isomer #6C[Si](C)(C)OC(=O)CC[C@H](NC(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O3482.6Semi standard non polar33892256
Piflufolastat F 18 ,4TMS,isomer #6C[Si](C)(C)OC(=O)CC[C@H](NC(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O3180.4Standard non polar33892256
Piflufolastat F 18 ,4TMS,isomer #6C[Si](C)(C)OC(=O)CC[C@H](NC(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O4603.3Standard polar33892256
Piflufolastat F 18 ,4TMS,isomer #7C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)N([C@@H](CCCCNC(=O)C1=CC=C([18F])N=C1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C3532.7Semi standard non polar33892256
Piflufolastat F 18 ,4TMS,isomer #7C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)N([C@@H](CCCCNC(=O)C1=CC=C([18F])N=C1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C3328.5Standard non polar33892256
Piflufolastat F 18 ,4TMS,isomer #7C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)N([C@@H](CCCCNC(=O)C1=CC=C([18F])N=C1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C4402.5Standard polar33892256
Piflufolastat F 18 ,4TMS,isomer #8C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)N[C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C3511.0Semi standard non polar33892256
Piflufolastat F 18 ,4TMS,isomer #8C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)N[C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C3190.7Standard non polar33892256
Piflufolastat F 18 ,4TMS,isomer #8C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)N[C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C4603.2Standard polar33892256
Piflufolastat F 18 ,4TMS,isomer #9C[Si](C)(C)OC(=O)CC[C@H](NC(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C3472.0Semi standard non polar33892256
Piflufolastat F 18 ,4TMS,isomer #9C[Si](C)(C)OC(=O)CC[C@H](NC(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C3180.4Standard non polar33892256
Piflufolastat F 18 ,4TMS,isomer #9C[Si](C)(C)OC(=O)CC[C@H](NC(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C4558.9Standard polar33892256
Piflufolastat F 18 ,5TMS,isomer #1C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)N([C@@H](CCCCNC(=O)C1=CC=C([18F])N=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3533.5Semi standard non polar33892256
Piflufolastat F 18 ,5TMS,isomer #1C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)N([C@@H](CCCCNC(=O)C1=CC=C([18F])N=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3313.4Standard non polar33892256
Piflufolastat F 18 ,5TMS,isomer #1C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)N([C@@H](CCCCNC(=O)C1=CC=C([18F])N=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4024.7Standard polar33892256
Piflufolastat F 18 ,5TMS,isomer #2C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)N[C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3474.8Semi standard non polar33892256
Piflufolastat F 18 ,5TMS,isomer #2C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)N[C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3184.4Standard non polar33892256
Piflufolastat F 18 ,5TMS,isomer #2C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)N[C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C4171.2Standard polar33892256
Piflufolastat F 18 ,5TMS,isomer #3C[Si](C)(C)OC(=O)CC[C@H](NC(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C3442.1Semi standard non polar33892256
Piflufolastat F 18 ,5TMS,isomer #3C[Si](C)(C)OC(=O)CC[C@H](NC(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C3179.2Standard non polar33892256
Piflufolastat F 18 ,5TMS,isomer #3C[Si](C)(C)OC(=O)CC[C@H](NC(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C4169.2Standard polar33892256
Piflufolastat F 18 ,5TMS,isomer #4C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3443.6Semi standard non polar33892256
Piflufolastat F 18 ,5TMS,isomer #4C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3290.5Standard non polar33892256
Piflufolastat F 18 ,5TMS,isomer #4C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4164.1Standard polar33892256
Piflufolastat F 18 ,5TMS,isomer #5C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C3443.9Semi standard non polar33892256
Piflufolastat F 18 ,5TMS,isomer #5C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C3289.7Standard non polar33892256
Piflufolastat F 18 ,5TMS,isomer #5C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C4162.9Standard polar33892256
Piflufolastat F 18 ,5TMS,isomer #6C[Si](C)(C)OC(=O)[C@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)N(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3446.7Semi standard non polar33892256
Piflufolastat F 18 ,5TMS,isomer #6C[Si](C)(C)OC(=O)[C@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)N(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3269.7Standard non polar33892256
Piflufolastat F 18 ,5TMS,isomer #6C[Si](C)(C)OC(=O)[C@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)N(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4126.5Standard polar33892256
Piflufolastat F 18 ,6TMS,isomer #1C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3442.8Semi standard non polar33892256
Piflufolastat F 18 ,6TMS,isomer #1C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3297.0Standard non polar33892256
Piflufolastat F 18 ,6TMS,isomer #1C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3872.3Standard polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)N[C@@H](CCCCNC(=O)C1=CC=C([18F])N=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4426.3Semi standard non polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)N[C@@H](CCCCNC(=O)C1=CC=C([18F])N=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3876.5Standard non polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)N[C@@H](CCCCNC(=O)C1=CC=C([18F])N=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4515.2Standard polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4396.5Semi standard non polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3897.6Standard non polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4621.8Standard polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4354.0Semi standard non polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3805.0Standard non polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4579.5Standard polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C(C)(C)C)NC(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4398.0Semi standard non polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C(C)(C)C)NC(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3808.1Standard non polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C(C)(C)C)NC(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4581.6Standard polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCNC(=O)C1=CC=C([18F])N=C1)N(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4460.6Semi standard non polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCNC(=O)C1=CC=C([18F])N=C1)N(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3955.3Standard non polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCNC(=O)C1=CC=C([18F])N=C1)N(C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4495.0Standard polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C(C)(C)C)N(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4398.1Semi standard non polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C(C)(C)C)N(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3891.2Standard non polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C(C)(C)C)N(C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4581.3Standard polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4404.0Semi standard non polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3891.8Standard non polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4599.1Standard polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)N([C@@H](CCCCNC(=O)C1=CC=C([18F])N=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C4404.9Semi standard non polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)N([C@@H](CCCCNC(=O)C1=CC=C([18F])N=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3873.5Standard non polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)N([C@@H](CCCCNC(=O)C1=CC=C([18F])N=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C4514.4Standard polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C4463.3Semi standard non polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3825.8Standard non polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C4566.9Standard polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)N([C@@H](CCCCNC(=O)C1=CC=C([18F])N=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4454.9Semi standard non polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)N([C@@H](CCCCNC(=O)C1=CC=C([18F])N=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3962.9Standard non polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)N([C@@H](CCCCNC(=O)C1=CC=C([18F])N=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4516.1Standard polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)N[C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4402.7Semi standard non polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)N[C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3814.4Standard non polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)N[C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4599.7Standard polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O4361.0Semi standard non polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3818.9Standard non polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O4620.3Standard polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)N([C@@H](CCCCNC(=O)C1=CC=C([18F])N=C1)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4460.6Semi standard non polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)N([C@@H](CCCCNC(=O)C1=CC=C([18F])N=C1)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3962.8Standard non polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)N([C@@H](CCCCNC(=O)C1=CC=C([18F])N=C1)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4515.0Standard polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)N[C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C4409.4Semi standard non polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)N[C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3822.9Standard non polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)N[C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C4620.1Standard polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C4360.2Semi standard non polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3808.8Standard non polar33892256
Piflufolastat F 18 ,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)N([C@@H](CCCCN(C(=O)C1=CC=C([18F])N=C1)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C4597.7Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piflufolastat F 18  10V, Negative-QTOFsplash10-004i-0915100000-0207d2f0d7962ef00eaa2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piflufolastat F 18  20V, Negative-QTOFsplash10-0ufr-2955100000-b9fa893d7d92af1e10d22021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piflufolastat F 18  40V, Negative-QTOFsplash10-0uml-5920000000-affd03a056120e373a3e2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piflufolastat F 18  10V, Positive-QTOFsplash10-002b-0892700000-4ac5553db8efd3ae07c72021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piflufolastat F 18  20V, Positive-QTOFsplash10-0uk9-0692000000-b4ccb25fa3d9712cfe302021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piflufolastat F 18  40V, Positive-QTOFsplash10-0ul9-2920000000-a7126ff228e590d0591d2021-10-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
External LinksNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available