Hmdb loader

Showing metabocard for Benzoyl-fvr-pna (HMDB0249042)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:31:36 UTC
Update Date2021-09-26 22:59:38 UTC
HMDB IDHMDB0249042
Secondary Accession NumbersNone
Metabolite Identification
Common NameBenzoyl-fvr-pna
DescriptionBenzoyl-fvr-pna belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on Benzoyl-fvr-pna. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzoyl-fvr-pna is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzoyl-fvr-pna is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0249042 (Benzoyl-fvr-pna)


  Mrv1652309112105312D          

 47 49  0  0  0  0            999 V2000
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M  CHG  2  25   1  27  -1
M  END
Download

3D MOL for HMDB0249042 (Benzoyl-fvr-pna)

HMDB0249042
     RDKit          3D
Benzoyl-fvr-pna
 87 89  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  43   1  45  -1
M  END
Download

3D SDF for HMDB0249042 (Benzoyl-fvr-pna)


  Mrv1652309112105312D          

 47 49  0  0  0  0            999 V2000
   -1.5126   -2.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052   -2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0887    2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8813    2.4025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2776   -1.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0795   -2.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0703   -1.7161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6647   -2.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4666   -3.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0610   -3.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8537   -3.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8653   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6579   -0.2288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3237    1.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708    2.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635    2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616    1.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 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
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
M  CHG  2  25   1  27  -1
M  END
> <DATABASE_ID>
HMDB0249042

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40N8O6/c1-21(2)28(40-31(44)27(20-22-10-5-3-6-11-22)39-29(42)23-12-7-4-8-13-23)32(45)38-26(14-9-19-36-33(34)35)30(43)37-24-15-17-25(18-16-24)41(46)47/h3-8,10-13,15-18,21,26-28H,9,14,19-20H2,1-2H3,(H,37,43)(H,38,45)(H,39,42)(H,40,44)(H4,34,35,36)

> <INCHI_KEY>
QQVNCBCBFNWLJX-UHFFFAOYSA-N

> <FORMULA>
C33H40N8O6

> <MOLECULAR_WEIGHT>
644.733

> <EXACT_MASS>
644.30708104

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
68.3020875045244

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(diaminomethylidene)amino]-2-{3-methyl-2-[3-phenyl-2-(phenylformamido)propanamido]butanamido}-N-(4-nitrophenyl)pentanamide

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.7043365782906648

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.409460706186309

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.7322310372685

> <JCHEM_PKA_STRONGEST_BASIC>
10.779897864747873

> <JCHEM_POLAR_SURFACE_AREA>
223.94

> <JCHEM_REFRACTIVITY>
176.55179999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(diaminomethylidene)amino]-2-{3-methyl-2-[3-phenyl-2-(phenylformamido)propanamido]butanamido}-N-(4-nitrophenyl)pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0249042 (Benzoyl-fvr-pna)

HMDB0249042
     RDKit          3D
Benzoyl-fvr-pna
 87 89  0  0  0  0  0  0  0  0999 V2000
   -2.2267    2.9536    1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9320    2.6829    0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2517    3.2582    1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600    1.2518    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936    0.9521   -0.7275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9970    0.0145   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9051   -0.5765    0.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0964   -0.3024   -1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8982    0.8121   -1.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5931    1.6784   -0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0427    2.8543   -0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4648    3.0062    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    2.4434   -0.4954 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3177    3.2168   -1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1177    4.6253   -1.1797 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4593   -0.8078    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9178   -1.1954    1.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066   -1.4211   -0.4422 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195   -2.5161    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0345   -3.1037    1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7463   -4.1983    1.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7806   -4.7281    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2211   -6.4200    2.6455 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.0787   -4.1467   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3602   -3.0555   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9174    2.0904    1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1170    3.3338    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294    2.7227    2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756    4.2952    1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9967    1.5002   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6305   -0.8112   -2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6432    0.3246   -2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2388    1.3869   -2.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0715    3.1313   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2293    4.6152    0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4318    3.9820    1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4413    1.8620    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2688    0.4127   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4625   -1.0653    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9302   -2.7558    1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4076   -6.1494    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8159    1.1639    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213    0.0574   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7288    1.0187   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5904    2.3434    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626    1.1049    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8631    3.3721    1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0529    3.8560   -0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7921    5.3096   -0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2593    5.0070   -1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6113    3.1323   -2.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9845    1.9335   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0113   -1.0087   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2448   -2.7694    1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015   -4.6517    2.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9054   -4.5788   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6653   -2.6528   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
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 13 14  1  0
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 31 32  1  0
 32 33  2  3
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 15 10  1  0
 24 19  1  0
 47 39  1  0
  1 48  1  0
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  1 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  5 56  1  0
  8 57  1  0
  9 58  1  0
  9 59  1  0
 11 60  1  0
 12 61  1  0
 13 62  1  0
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 16 65  1  0
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 38 83  1  0
 40 84  1  0
 41 85  1  0
 46 86  1  0
 47 87  1  0
M  CHG  2  43   1  45  -1
M  END
Download

PDB for HMDB0249042 (Benzoyl-fvr-pna)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.824  -4.271   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.303  -3.844   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.413  -4.912   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.673  -2.349   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.153  -1.922   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.522  -0.427   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -7.262  -2.990   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -8.742  -2.563   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.112  -1.068   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.372   1.495   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -7.262   2.563   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -7.632   4.058   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -6.522   5.125   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -9.112   4.485   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -9.852  -3.631   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.482  -5.125   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0     -11.331  -3.203   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0     -12.441  -4.271   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.071  -5.766   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -13.181  -6.834   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -14.660  -6.407   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -15.030  -4.912   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -13.920  -3.844   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0     -15.770  -7.475   0.000  0.00  0.00           N+1
HETATM   26  O   UNK     0     -17.249  -7.047   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -15.400  -8.970   0.000  0.00  0.00           O-1
HETATM   28  N   UNK     0      -3.563  -1.281   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      -2.084  -1.708   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.714  -3.203   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.974  -0.641   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.344   0.854   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.824   1.281   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.933   0.214   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.413   0.641   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.783   2.136   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.673   3.203   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.193   2.776   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       0.506  -1.068   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       1.615  -0.000   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.095  -0.427   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.245   1.495   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.234   1.922   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.604   3.417   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.506   4.485   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.985   4.058   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.355   2.563   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   28                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    8   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28    4   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   31   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   42                                                       
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END
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3D PDB for HMDB0249042 (Benzoyl-fvr-pna)

COMPND    HMDB0249042
HETATM    1  C1  UNL     1      -2.227   2.954   1.306  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.932   2.683   0.546  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.252   3.258   1.247  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.860   1.252   0.161  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.994   0.952  -0.727  1.00  0.00           N  
HETATM    6  C5  UNL     1      -2.997   0.015  -0.428  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.905  -0.577   0.688  1.00  0.00           O  
HETATM    8  C6  UNL     1      -4.096  -0.302  -1.318  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.898   0.812  -1.889  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.593   1.678  -0.934  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.043   2.854  -0.503  1.00  0.00           C  
HETATM   12  C10 UNL     1      -5.690   3.683   0.420  1.00  0.00           C  
HETATM   13  C11 UNL     1      -6.921   3.333   0.931  1.00  0.00           C  
HETATM   14  C12 UNL     1      -7.480   2.152   0.501  1.00  0.00           C  
HETATM   15  C13 UNL     1      -6.833   1.339  -0.411  1.00  0.00           C  
HETATM   16  N2  UNL     1      -4.987  -1.305  -0.734  1.00  0.00           N  
HETATM   17  C14 UNL     1      -5.156  -2.535  -1.398  1.00  0.00           C  
HETATM   18  O2  UNL     1      -4.570  -2.814  -2.480  1.00  0.00           O  
HETATM   19  C15 UNL     1      -6.040  -3.536  -0.823  1.00  0.00           C  
HETATM   20  C16 UNL     1      -6.347  -3.504   0.499  1.00  0.00           C  
HETATM   21  C17 UNL     1      -7.206  -4.444   1.070  1.00  0.00           C  
HETATM   22  C18 UNL     1      -7.731  -5.404   0.245  1.00  0.00           C  
HETATM   23  C19 UNL     1      -7.441  -5.468  -1.107  1.00  0.00           C  
HETATM   24  C20 UNL     1      -6.590  -4.519  -1.614  1.00  0.00           C  
HETATM   25  C21 UNL     1       0.406   0.816  -0.458  1.00  0.00           C  
HETATM   26  O3  UNL     1       0.333   0.372  -1.657  1.00  0.00           O  
HETATM   27  N3  UNL     1       1.683   0.834   0.134  1.00  0.00           N  
HETATM   28  C22 UNL     1       2.855   0.371  -0.606  1.00  0.00           C  
HETATM   29  C23 UNL     1       3.897   1.432  -0.746  1.00  0.00           C  
HETATM   30  C24 UNL     1       4.413   1.936   0.564  1.00  0.00           C  
HETATM   31  C25 UNL     1       5.465   3.006   0.273  1.00  0.00           C  
HETATM   32  N4  UNL     1       6.557   2.443  -0.495  1.00  0.00           N  
HETATM   33  C26 UNL     1       7.318   3.217  -1.167  1.00  0.00           C  
HETATM   34  N5  UNL     1       7.118   4.625  -1.180  1.00  0.00           N  
HETATM   35  N6  UNL     1       8.401   2.712  -1.928  1.00  0.00           N  
HETATM   36  C27 UNL     1       3.459  -0.808   0.102  1.00  0.00           C  
HETATM   37  O4  UNL     1       2.918  -1.195   1.145  1.00  0.00           O  
HETATM   38  N7  UNL     1       4.607  -1.421  -0.442  1.00  0.00           N  
HETATM   39  C28 UNL     1       5.319  -2.516   0.053  1.00  0.00           C  
HETATM   40  C29 UNL     1       5.035  -3.104   1.246  1.00  0.00           C  
HETATM   41  C30 UNL     1       5.746  -4.198   1.719  1.00  0.00           C  
HETATM   42  C31 UNL     1       6.781  -4.728   0.978  1.00  0.00           C  
HETATM   43  N8  UNL     1       7.510  -5.837   1.441  1.00  0.00           N1+
HETATM   44  O5  UNL     1       8.436  -6.308   0.760  1.00  0.00           O  
HETATM   45  O6  UNL     1       7.221  -6.420   2.645  1.00  0.00           O1-
HETATM   46  C32 UNL     1       7.079  -4.147  -0.225  1.00  0.00           C  
HETATM   47  C33 UNL     1       6.360  -3.056  -0.684  1.00  0.00           C  
HETATM   48  H1  UNL     1      -2.917   2.090   1.270  1.00  0.00           H  
HETATM   49  H2  UNL     1      -2.738   3.847   0.945  1.00  0.00           H  
HETATM   50  H3  UNL     1      -1.969   3.058   2.395  1.00  0.00           H  
HETATM   51  H4  UNL     1      -1.045   3.306  -0.404  1.00  0.00           H  
HETATM   52  H5  UNL     1       1.117   3.334   0.574  1.00  0.00           H  
HETATM   53  H6  UNL     1       0.429   2.723   2.189  1.00  0.00           H  
HETATM   54  H7  UNL     1      -0.076   4.295   1.584  1.00  0.00           H  
HETATM   55  H8  UNL     1      -0.984   0.613   1.085  1.00  0.00           H  
HETATM   56  H9  UNL     1      -1.997   1.500  -1.613  1.00  0.00           H  
HETATM   57  H10 UNL     1      -3.631  -0.811  -2.225  1.00  0.00           H  
HETATM   58  H11 UNL     1      -5.643   0.325  -2.590  1.00  0.00           H  
HETATM   59  H12 UNL     1      -4.239   1.387  -2.585  1.00  0.00           H  
HETATM   60  H13 UNL     1      -4.071   3.131  -0.910  1.00  0.00           H  
HETATM   61  H14 UNL     1      -5.229   4.615   0.746  1.00  0.00           H  
HETATM   62  H15 UNL     1      -7.432   3.982   1.656  1.00  0.00           H  
HETATM   63  H16 UNL     1      -8.441   1.862   0.893  1.00  0.00           H  
HETATM   64  H17 UNL     1      -7.269   0.413  -0.749  1.00  0.00           H  
HETATM   65  H18 UNL     1      -5.462  -1.065   0.145  1.00  0.00           H  
HETATM   66  H19 UNL     1      -5.930  -2.756   1.138  1.00  0.00           H  
HETATM   67  H20 UNL     1      -7.444  -4.406   2.134  1.00  0.00           H  
HETATM   68  H21 UNL     1      -8.408  -6.149   0.674  1.00  0.00           H  
HETATM   69  H22 UNL     1      -7.882  -6.244  -1.705  1.00  0.00           H  
HETATM   70  H23 UNL     1      -6.358  -4.561  -2.675  1.00  0.00           H  
HETATM   71  H24 UNL     1       1.816   1.164   1.110  1.00  0.00           H  
HETATM   72  H25 UNL     1       2.521   0.057  -1.616  1.00  0.00           H  
HETATM   73  H26 UNL     1       3.479   2.292  -1.341  1.00  0.00           H  
HETATM   74  H27 UNL     1       4.729   1.019  -1.357  1.00  0.00           H  
HETATM   75  H28 UNL     1       3.590   2.343   1.156  1.00  0.00           H  
HETATM   76  H29 UNL     1       4.963   1.105   1.049  1.00  0.00           H  
HETATM   77  H30 UNL     1       5.863   3.372   1.243  1.00  0.00           H  
HETATM   78  H31 UNL     1       5.053   3.856  -0.304  1.00  0.00           H  
HETATM   79  H32 UNL     1       7.792   5.310  -0.777  1.00  0.00           H  
HETATM   80  H33 UNL     1       6.259   5.007  -1.608  1.00  0.00           H  
HETATM   81  H34 UNL     1       8.611   3.132  -2.864  1.00  0.00           H  
HETATM   82  H35 UNL     1       8.984   1.933  -1.563  1.00  0.00           H  
HETATM   83  H36 UNL     1       5.011  -1.009  -1.361  1.00  0.00           H  
HETATM   84  H37 UNL     1       4.245  -2.769   1.909  1.00  0.00           H  
HETATM   85  H38 UNL     1       5.502  -4.652   2.676  1.00  0.00           H  
HETATM   86  H39 UNL     1       7.905  -4.579  -0.804  1.00  0.00           H  
HETATM   87  H40 UNL     1       6.665  -2.653  -1.657  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3    4   51
CONECT    3   52   53   54
CONECT    4    5   25   55
CONECT    5    6   56
CONECT    6    7    7    8
CONECT    8    9   16   57
CONECT    9   10   58   59
CONECT   10   11   11   15
CONECT   11   12   60
CONECT   12   13   13   61
CONECT   13   14   62
CONECT   14   15   15   63
CONECT   15   64
CONECT   16   17   65
CONECT   17   18   18   19
CONECT   19   20   20   24
CONECT   20   21   66
CONECT   21   22   22   67
CONECT   22   23   68
CONECT   23   24   24   69
CONECT   24   70
CONECT   25   26   26   27
CONECT   27   28   71
CONECT   28   29   36   72
CONECT   29   30   73   74
CONECT   30   31   75   76
CONECT   31   32   77   78
CONECT   32   33   33
CONECT   33   34   35
CONECT   34   79   80
CONECT   35   81   82
CONECT   36   37   37   38
CONECT   38   39   83
CONECT   39   40   40   47
CONECT   40   41   84
CONECT   41   42   42   85
CONECT   42   43   46
CONECT   43   44   44   45
CONECT   46   47   47   86
CONECT   47   87
END
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SMILES for HMDB0249042 (Benzoyl-fvr-pna)

CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O
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INCHI for HMDB0249042 (Benzoyl-fvr-pna)

InChI=1S/C33H40N8O6/c1-21(2)28(40-31(44)27(20-22-10-5-3-6-11-22)39-29(42)23-12-7-4-8-13-23)32(45)38-26(14-9-19-36-33(34)35)30(43)37-24-15-17-25(18-16-24)41(46)47/h3-8,10-13,15-18,21,26-28H,9,14,19-20H2,1-2H3,(H,37,43)(H,38,45)(H,39,42)(H,40,44)(H4,34,35,36)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC33H40N8O6
Average Molecular Weight644.733
Monoisotopic Molecular Weight644.30708104
IUPAC Name5-[(diaminomethylidene)amino]-2-{3-methyl-2-[3-phenyl-2-(phenylformamido)propanamido]butanamido}-N-(4-nitrophenyl)pentanamide
Traditional Name5-[(diaminomethylidene)amino]-2-{3-methyl-2-[3-phenyl-2-(phenylformamido)propanamido]butanamido}-N-(4-nitrophenyl)pentanamide
CAS Registry NumberNot Available
SMILES
CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O
InChI Identifier
InChI=1S/C33H40N8O6/c1-21(2)28(40-31(44)27(20-22-10-5-3-6-11-22)39-29(42)23-12-7-4-8-13-23)32(45)38-26(14-9-19-36-33(34)35)30(43)37-24-15-17-25(18-16-24)41(46)47/h3-8,10-13,15-18,21,26-28H,9,14,19-20H2,1-2H3,(H,37,43)(H,38,45)(H,39,42)(H,40,44)(H4,34,35,36)
InChI KeyQQVNCBCBFNWLJX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Phenylalanine or derivatives
  • Valine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Hippuric acid or derivatives
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • Benzamide
  • Anilide
  • Nitrobenzene
  • Benzoic acid or derivatives
  • Nitroaromatic compound
  • Benzoyl
  • N-arylamide
  • Benzenoid
  • Fatty amide
  • N-acyl-amine
  • Monocyclic benzene moiety
  • Fatty acyl
  • Organic nitro compound
  • Carboxamide group
  • Guanidine
  • Secondary carboxylic acid amide
  • C-nitro compound
  • Carboximidamide
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organic oxoazanium
  • Organic zwitterion
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organic salt
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP2.64ALOGPS
logP2.7ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)11.73ChemAxon
pKa (Strongest Basic)10.78ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area223.94 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity176.55 m³·mol⁻¹ChemAxon
Polarizability68.3 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+234.74930932474
DeepCCS[M-H]-232.35330932474
DeepCCS[M-2H]-265.44430932474
DeepCCS[M+Na]+240.66230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Benzoyl-fvr-pnaCC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O6096.3Standard polar33892256
Benzoyl-fvr-pnaCC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O3944.2Standard non polar33892256
Benzoyl-fvr-pnaCC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O5890.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Benzoyl-fvr-pna,1TMS,isomer #1CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C15817.7Semi standard non polar33892256
Benzoyl-fvr-pna,1TMS,isomer #1CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C14856.6Standard non polar33892256
Benzoyl-fvr-pna,1TMS,isomer #1CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C18492.6Standard polar33892256
Benzoyl-fvr-pna,1TMS,isomer #2CC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C5569.9Semi standard non polar33892256
Benzoyl-fvr-pna,1TMS,isomer #2CC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C4763.0Standard non polar33892256
Benzoyl-fvr-pna,1TMS,isomer #2CC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C8753.5Standard polar33892256
Benzoyl-fvr-pna,1TMS,isomer #3CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C15550.4Semi standard non polar33892256
Benzoyl-fvr-pna,1TMS,isomer #3CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C14771.4Standard non polar33892256
Benzoyl-fvr-pna,1TMS,isomer #3CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C18727.7Standard polar33892256
Benzoyl-fvr-pna,1TMS,isomer #4CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C5584.9Semi standard non polar33892256
Benzoyl-fvr-pna,1TMS,isomer #4CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C4798.5Standard non polar33892256
Benzoyl-fvr-pna,1TMS,isomer #4CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C8759.3Standard polar33892256
Benzoyl-fvr-pna,1TMS,isomer #5CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C5489.1Semi standard non polar33892256
Benzoyl-fvr-pna,1TMS,isomer #5CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C4553.2Standard non polar33892256
Benzoyl-fvr-pna,1TMS,isomer #5CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C8680.6Standard polar33892256
Benzoyl-fvr-pna,2TMS,isomer #1CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C15834.1Semi standard non polar33892256
Benzoyl-fvr-pna,2TMS,isomer #1CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C14631.6Standard non polar33892256
Benzoyl-fvr-pna,2TMS,isomer #1CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C17847.0Standard polar33892256
Benzoyl-fvr-pna,2TMS,isomer #10CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C5434.3Semi standard non polar33892256
Benzoyl-fvr-pna,2TMS,isomer #10CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C4688.3Standard non polar33892256
Benzoyl-fvr-pna,2TMS,isomer #10CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C8400.9Standard polar33892256
Benzoyl-fvr-pna,2TMS,isomer #11CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C5335.8Semi standard non polar33892256
Benzoyl-fvr-pna,2TMS,isomer #11CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C4380.7Standard non polar33892256
Benzoyl-fvr-pna,2TMS,isomer #11CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C8324.9Standard polar33892256
Benzoyl-fvr-pna,2TMS,isomer #12CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C5356.6Semi standard non polar33892256
Benzoyl-fvr-pna,2TMS,isomer #12CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C4471.0Standard non polar33892256
Benzoyl-fvr-pna,2TMS,isomer #12CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C8363.1Standard polar33892256
Benzoyl-fvr-pna,2TMS,isomer #2CC(C)C(C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C5630.5Semi standard non polar33892256
Benzoyl-fvr-pna,2TMS,isomer #2CC(C)C(C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C4690.2Standard non polar33892256
Benzoyl-fvr-pna,2TMS,isomer #2CC(C)C(C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C8179.4Standard polar33892256
Benzoyl-fvr-pna,2TMS,isomer #3CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C15603.0Semi standard non polar33892256
Benzoyl-fvr-pna,2TMS,isomer #3CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C14645.7Standard non polar33892256
Benzoyl-fvr-pna,2TMS,isomer #3CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C18160.2Standard polar33892256
Benzoyl-fvr-pna,2TMS,isomer #4CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C5647.4Semi standard non polar33892256
Benzoyl-fvr-pna,2TMS,isomer #4CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C4721.4Standard non polar33892256
Benzoyl-fvr-pna,2TMS,isomer #4CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C8184.5Standard polar33892256
Benzoyl-fvr-pna,2TMS,isomer #5CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C15674.9Semi standard non polar33892256
Benzoyl-fvr-pna,2TMS,isomer #5CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C14794.6Standard non polar33892256
Benzoyl-fvr-pna,2TMS,isomer #5CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C18234.0Standard polar33892256
Benzoyl-fvr-pna,2TMS,isomer #6CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C5546.9Semi standard non polar33892256
Benzoyl-fvr-pna,2TMS,isomer #6CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C4429.2Standard non polar33892256
Benzoyl-fvr-pna,2TMS,isomer #6CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C8104.6Standard polar33892256
Benzoyl-fvr-pna,2TMS,isomer #7CC(C)C(C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C5453.8Semi standard non polar33892256
Benzoyl-fvr-pna,2TMS,isomer #7CC(C)C(C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C4730.5Standard non polar33892256
Benzoyl-fvr-pna,2TMS,isomer #7CC(C)C(C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C8436.1Standard polar33892256
Benzoyl-fvr-pna,2TMS,isomer #8CC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C5354.3Semi standard non polar33892256
Benzoyl-fvr-pna,2TMS,isomer #8CC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C4486.9Standard non polar33892256
Benzoyl-fvr-pna,2TMS,isomer #8CC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C8348.2Standard polar33892256
Benzoyl-fvr-pna,2TMS,isomer #9CC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C5400.3Semi standard non polar33892256
Benzoyl-fvr-pna,2TMS,isomer #9CC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C4671.2Standard non polar33892256
Benzoyl-fvr-pna,2TMS,isomer #9CC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C8398.9Standard polar33892256
Benzoyl-fvr-pna,3TMS,isomer #1CC(C)C(C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C5657.9Semi standard non polar33892256
Benzoyl-fvr-pna,3TMS,isomer #1CC(C)C(C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C4501.6Standard non polar33892256
Benzoyl-fvr-pna,3TMS,isomer #1CC(C)C(C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C7431.3Standard polar33892256
Benzoyl-fvr-pna,3TMS,isomer #10CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C5454.8Semi standard non polar33892256
Benzoyl-fvr-pna,3TMS,isomer #10CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C4568.7Standard non polar33892256
Benzoyl-fvr-pna,3TMS,isomer #10CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C7833.4Standard polar33892256
Benzoyl-fvr-pna,3TMS,isomer #11CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C15455.2Semi standard non polar33892256
Benzoyl-fvr-pna,3TMS,isomer #11CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C14603.3Standard non polar33892256
Benzoyl-fvr-pna,3TMS,isomer #11CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C17915.9Standard polar33892256
Benzoyl-fvr-pna,3TMS,isomer #12CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C5342.1Semi standard non polar33892256
Benzoyl-fvr-pna,3TMS,isomer #12CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C4270.1Standard non polar33892256
Benzoyl-fvr-pna,3TMS,isomer #12CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C7762.8Standard polar33892256
Benzoyl-fvr-pna,3TMS,isomer #13CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C5511.5Semi standard non polar33892256
Benzoyl-fvr-pna,3TMS,isomer #13CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C4699.1Standard non polar33892256
Benzoyl-fvr-pna,3TMS,isomer #13CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C7934.5Standard polar33892256
Benzoyl-fvr-pna,3TMS,isomer #14CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C5369.4Semi standard non polar33892256
Benzoyl-fvr-pna,3TMS,isomer #14CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C4356.8Standard non polar33892256
Benzoyl-fvr-pna,3TMS,isomer #14CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C7790.2Standard polar33892256
Benzoyl-fvr-pna,3TMS,isomer #15CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C5403.5Semi standard non polar33892256
Benzoyl-fvr-pna,3TMS,isomer #15CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C4418.6Standard non polar33892256
Benzoyl-fvr-pna,3TMS,isomer #15CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C7860.5Standard polar33892256
Benzoyl-fvr-pna,3TMS,isomer #16CC(C)C(C(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C5270.5Semi standard non polar33892256
Benzoyl-fvr-pna,3TMS,isomer #16CC(C)C(C(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C4443.2Standard non polar33892256
Benzoyl-fvr-pna,3TMS,isomer #16CC(C)C(C(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C8041.7Standard polar33892256
Benzoyl-fvr-pna,3TMS,isomer #17CC(C)C(C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C5319.4Semi standard non polar33892256
Benzoyl-fvr-pna,3TMS,isomer #17CC(C)C(C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C4656.8Standard non polar33892256
Benzoyl-fvr-pna,3TMS,isomer #17CC(C)C(C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C8077.7Standard polar33892256
Benzoyl-fvr-pna,3TMS,isomer #18CC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C5223.5Semi standard non polar33892256
Benzoyl-fvr-pna,3TMS,isomer #18CC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C4362.8Standard non polar33892256
Benzoyl-fvr-pna,3TMS,isomer #18CC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C8001.5Standard polar33892256
Benzoyl-fvr-pna,3TMS,isomer #19CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C5224.4Semi standard non polar33892256
Benzoyl-fvr-pna,3TMS,isomer #19CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C4342.4Standard non polar33892256
Benzoyl-fvr-pna,3TMS,isomer #19CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C8011.6Standard polar33892256
Benzoyl-fvr-pna,3TMS,isomer #2CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C15625.0Semi standard non polar33892256
Benzoyl-fvr-pna,3TMS,isomer #2CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C14409.8Standard non polar33892256
Benzoyl-fvr-pna,3TMS,isomer #2CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C17428.4Standard polar33892256
Benzoyl-fvr-pna,3TMS,isomer #3CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C5672.1Semi standard non polar33892256
Benzoyl-fvr-pna,3TMS,isomer #3CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C4531.4Standard non polar33892256
Benzoyl-fvr-pna,3TMS,isomer #3CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C7440.3Standard polar33892256
Benzoyl-fvr-pna,3TMS,isomer #4CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C15667.5Semi standard non polar33892256
Benzoyl-fvr-pna,3TMS,isomer #4CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C14564.6Standard non polar33892256
Benzoyl-fvr-pna,3TMS,isomer #4CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C17319.9Standard polar33892256
Benzoyl-fvr-pna,3TMS,isomer #5CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C5591.0Semi standard non polar33892256
Benzoyl-fvr-pna,3TMS,isomer #5CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C4240.9Standard non polar33892256
Benzoyl-fvr-pna,3TMS,isomer #5CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C7362.3Standard polar33892256
Benzoyl-fvr-pna,3TMS,isomer #6CC(C)C(C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C5506.5Semi standard non polar33892256
Benzoyl-fvr-pna,3TMS,isomer #6CC(C)C(C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C4650.1Standard non polar33892256
Benzoyl-fvr-pna,3TMS,isomer #6CC(C)C(C(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C7861.0Standard polar33892256
Benzoyl-fvr-pna,3TMS,isomer #7CC(C)C(C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C5510.1Semi standard non polar33892256
Benzoyl-fvr-pna,3TMS,isomer #7CC(C)C(C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C4681.5Standard non polar33892256
Benzoyl-fvr-pna,3TMS,isomer #7CC(C)C(C(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C7930.2Standard polar33892256
Benzoyl-fvr-pna,3TMS,isomer #8CC(C)C(C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C5368.8Semi standard non polar33892256
Benzoyl-fvr-pna,3TMS,isomer #8CC(C)C(C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C4381.0Standard non polar33892256
Benzoyl-fvr-pna,3TMS,isomer #8CC(C)C(C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C7780.9Standard polar33892256
Benzoyl-fvr-pna,3TMS,isomer #9CC(C)C(C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C5434.1Semi standard non polar33892256
Benzoyl-fvr-pna,3TMS,isomer #9CC(C)C(C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C4556.0Standard non polar33892256
Benzoyl-fvr-pna,3TMS,isomer #9CC(C)C(C(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C7831.1Standard polar33892256
Benzoyl-fvr-pna,1TBDMS,isomer #1CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C15979.3Semi standard non polar33892256
Benzoyl-fvr-pna,1TBDMS,isomer #1CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C14995.3Standard non polar33892256
Benzoyl-fvr-pna,1TBDMS,isomer #1CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C18391.3Standard polar33892256
Benzoyl-fvr-pna,1TBDMS,isomer #2CC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C5815.8Semi standard non polar33892256
Benzoyl-fvr-pna,1TBDMS,isomer #2CC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C4924.4Standard non polar33892256
Benzoyl-fvr-pna,1TBDMS,isomer #2CC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C8641.2Standard polar33892256
Benzoyl-fvr-pna,1TBDMS,isomer #3CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C15788.9Semi standard non polar33892256
Benzoyl-fvr-pna,1TBDMS,isomer #3CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C14933.7Standard non polar33892256
Benzoyl-fvr-pna,1TBDMS,isomer #3CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C18626.8Standard polar33892256
Benzoyl-fvr-pna,1TBDMS,isomer #4CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C5804.6Semi standard non polar33892256
Benzoyl-fvr-pna,1TBDMS,isomer #4CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C4963.8Standard non polar33892256
Benzoyl-fvr-pna,1TBDMS,isomer #4CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C8636.7Standard polar33892256
Benzoyl-fvr-pna,1TBDMS,isomer #5CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C5717.1Semi standard non polar33892256
Benzoyl-fvr-pna,1TBDMS,isomer #5CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C4728.4Standard non polar33892256
Benzoyl-fvr-pna,1TBDMS,isomer #5CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C8580.7Standard polar33892256
Benzoyl-fvr-pna,2TBDMS,isomer #1CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C16130.9Semi standard non polar33892256
Benzoyl-fvr-pna,2TBDMS,isomer #1CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C14923.3Standard non polar33892256
Benzoyl-fvr-pna,2TBDMS,isomer #1CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C17565.5Standard polar33892256
Benzoyl-fvr-pna,2TBDMS,isomer #10CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C5800.8Semi standard non polar33892256
Benzoyl-fvr-pna,2TBDMS,isomer #10CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C5013.9Standard non polar33892256
Benzoyl-fvr-pna,2TBDMS,isomer #10CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C8241.9Standard polar33892256
Benzoyl-fvr-pna,2TBDMS,isomer #11CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C5694.1Semi standard non polar33892256
Benzoyl-fvr-pna,2TBDMS,isomer #11CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C4723.4Standard non polar33892256
Benzoyl-fvr-pna,2TBDMS,isomer #11CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C8190.2Standard polar33892256
Benzoyl-fvr-pna,2TBDMS,isomer #12CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5691.8Semi standard non polar33892256
Benzoyl-fvr-pna,2TBDMS,isomer #12CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4814.6Standard non polar33892256
Benzoyl-fvr-pna,2TBDMS,isomer #12CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)N(C(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C8211.6Standard polar33892256
Benzoyl-fvr-pna,2TBDMS,isomer #2CC(C)C(C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C5989.3Semi standard non polar33892256
Benzoyl-fvr-pna,2TBDMS,isomer #2CC(C)C(C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C4989.0Standard non polar33892256
Benzoyl-fvr-pna,2TBDMS,isomer #2CC(C)C(C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C8030.7Standard polar33892256
Benzoyl-fvr-pna,2TBDMS,isomer #3CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C15970.5Semi standard non polar33892256
Benzoyl-fvr-pna,2TBDMS,isomer #3CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C14943.7Standard non polar33892256
Benzoyl-fvr-pna,2TBDMS,isomer #3CC(C)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C18019.6Standard polar33892256
Benzoyl-fvr-pna,2TBDMS,isomer #4CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C5967.5Semi standard non polar33892256
Benzoyl-fvr-pna,2TBDMS,isomer #4CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C5023.8Standard non polar33892256
Benzoyl-fvr-pna,2TBDMS,isomer #4CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C8030.3Standard polar33892256
Benzoyl-fvr-pna,2TBDMS,isomer #5CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C16000.0Semi standard non polar33892256
Benzoyl-fvr-pna,2TBDMS,isomer #5CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C15086.8Standard non polar33892256
Benzoyl-fvr-pna,2TBDMS,isomer #5CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C18063.4Standard polar33892256
Benzoyl-fvr-pna,2TBDMS,isomer #6CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C5875.4Semi standard non polar33892256
Benzoyl-fvr-pna,2TBDMS,isomer #6CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C4741.1Standard non polar33892256
Benzoyl-fvr-pna,2TBDMS,isomer #6CC(C)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)C(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C7973.2Standard polar33892256
Benzoyl-fvr-pna,2TBDMS,isomer #7CC(C)C(C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C5815.6Semi standard non polar33892256
Benzoyl-fvr-pna,2TBDMS,isomer #7CC(C)C(C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C5060.7Standard non polar33892256
Benzoyl-fvr-pna,2TBDMS,isomer #7CC(C)C(C(=O)N(C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C8267.0Standard polar33892256
Benzoyl-fvr-pna,2TBDMS,isomer #8CC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C5719.9Semi standard non polar33892256
Benzoyl-fvr-pna,2TBDMS,isomer #8CC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C4824.3Standard non polar33892256
Benzoyl-fvr-pna,2TBDMS,isomer #8CC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C8202.0Standard polar33892256
Benzoyl-fvr-pna,2TBDMS,isomer #9CC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5787.1Semi standard non polar33892256
Benzoyl-fvr-pna,2TBDMS,isomer #9CC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4998.5Standard non polar33892256
Benzoyl-fvr-pna,2TBDMS,isomer #9CC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C(CC1=CC=CC=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C8245.9Standard polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2613972
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3368304
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]