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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:09:33 UTC

Update Date

2021-09-26 23:15:30 UTC

HMDB ID

HMDB0258533

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Succinyl-trialanine-4-nitroanilide

Description

3-[(1-{[1-({1-[(4-nitrophenyl)carbamoyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]propanoic acid 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 3-[(1-{[1-({1-[(4-nitrophenyl)carbamoyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Succinyl-trialanine-4-nitroanilide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Succinyl-trialanine-4-nitroanilide 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112122092D          

 32 32  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  CHG  2  22   1  24  -1
M  END

HMDB0258533
     RDKit          3D
Succinyl-trialanine-4-nitroanilide
 57 57  0  0  0  0  0  0  0  0999 V2000
    4.0324    0.0683   -2.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1744   -0.4170   -1.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246   -0.4105   -0.9224 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1341   -1.5250   -0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935   -2.5939   -0.2123 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5216   -1.4700    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8681   -2.7481    0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2642   -2.6969    1.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6524   -3.5927    2.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502   -1.7140    0.9883 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286    0.3064   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    0.8230    0.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798    0.4217   -0.9850 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532    1.1031   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511    2.3262   -0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222    0.2227    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -0.9383   -0.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.6751    0.7432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5947   -0.1323    0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343   -0.4203    2.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8439    0.5554    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7257    1.7284    0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0722   -0.1199    0.7209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3553    0.3917    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6332    1.7298    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9350    2.1281   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9759    1.2482   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2820    1.7018   -0.5929 N   0  0  0  0  0  4  0  0  0  0  0  0
  -11.2067    0.8494   -0.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5976    3.0138   -0.7720 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.6977   -0.0851   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4115   -0.4913    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500   -0.4526   -3.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972   -0.1704   -3.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867    1.1646   -2.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437   -1.4901   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1091    0.4800   -0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2507   -1.3895   -0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7488   -0.6171    0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7567   -3.5896    0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2277   -2.7796    1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3389   -1.6830   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5487   -0.0006   -1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839    1.4093    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993    1.9941   -2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109    3.1928   -0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    2.5756   -0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259    1.6442    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -1.0730    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -0.8545    2.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350   -1.0432    2.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637    0.5828    2.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0411   -1.1038    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8558    2.4486    0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1086    3.1893   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5022   -0.8033   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2211   -1.5686    0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27 31  1  0
 31 32  2  0
 32 24  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
 10 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 23 53  1  0
 25 54  1  0
 26 55  1  0
 31 56  1  0
 32 57  1  0
M  CHG  2  28   1  30  -1
M  END


  Mrv1652309112122092D          

 32 32  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  CHG  2  22   1  24  -1
M  END
> <DATABASE_ID>
HMDB0258533

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N5O8/c1-10(20-15(25)8-9-16(26)27)17(28)21-11(2)18(29)22-12(3)19(30)23-13-4-6-14(7-5-13)24(31)32/h4-7,10-12H,8-9H2,1-3H3,(H,20,25)(H,21,28)(H,22,29)(H,23,30)(H,26,27)

> <INCHI_KEY>
GVUGADOWXGKRAE-UHFFFAOYSA-N

> <FORMULA>
C19H25N5O8

> <MOLECULAR_WEIGHT>
451.436

> <EXACT_MASS>
451.170312785

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.81390185352926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1-{[1-({1-[(4-nitrophenyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}ethyl)carbamoyl]propanoic acid

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-0.6337538723333325

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.560775048005159

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.090490108504279

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1781490242453074

> <JCHEM_POLAR_SURFACE_AREA>
196.84

> <JCHEM_REFRACTIVITY>
110.02699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1-{[1-({1-[(4-nitrophenyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}ethyl)carbamoyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258533
     RDKit          3D
Succinyl-trialanine-4-nitroanilide
 57 57  0  0  0  0  0  0  0  0999 V2000
    4.0324    0.0683   -2.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1744   -0.4170   -1.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246   -0.4105   -0.9224 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1341   -1.5250   -0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935   -2.5939   -0.2123 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5216   -1.4700    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8681   -2.7481    0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2642   -2.6969    1.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6524   -3.5927    2.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502   -1.7140    0.9883 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286    0.3064   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    0.8230    0.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798    0.4217   -0.9850 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532    1.1031   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511    2.3262   -0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222    0.2227    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -0.9383   -0.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.6751    0.7432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5947   -0.1323    0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343   -0.4203    2.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8439    0.5554    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7257    1.7284    0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0722   -0.1199    0.7209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3553    0.3917    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6332    1.7298    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9350    2.1281   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9759    1.2482   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2820    1.7018   -0.5929 N   0  0  0  0  0  4  0  0  0  0  0  0
  -11.2067    0.8494   -0.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5976    3.0138   -0.7720 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.6977   -0.0851   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4115   -0.4913    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500   -0.4526   -3.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972   -0.1704   -3.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867    1.1646   -2.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437   -1.4901   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1091    0.4800   -0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2507   -1.3895   -0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7488   -0.6171    0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7567   -3.5896    0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2277   -2.7796    1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3389   -1.6830   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5487   -0.0006   -1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839    1.4093    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993    1.9941   -2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109    3.1928   -0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    2.5756   -0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259    1.6442    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -1.0730    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -0.8545    2.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350   -1.0432    2.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637    0.5828    2.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0411   -1.1038    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8558    2.4486    0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1086    3.1893   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5022   -0.8033   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2211   -1.5686    0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27 31  1  0
 31 32  2  0
 32 24  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
 10 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 23 53  1  0
 25 54  1  0
 26 55  1  0
 31 56  1  0
 32 57  1  0
M  CHG  2  28   1  30  -1
M  END

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       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -6.668  -5.390   0.000  0.00  0.00           N+1
HETATM   23  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O-1
HETATM   25  N   UNK     0      10.669  -3.080   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      17.338  -2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    2   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   64    0
END

COMPND    HMDB0258533
HETATM    1  C1  UNL     1       4.032   0.068  -2.835  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.174  -0.417  -1.438  1.00  0.00           C  
HETATM    3  N1  UNL     1       5.525  -0.410  -0.922  1.00  0.00           N  
HETATM    4  C3  UNL     1       6.134  -1.525  -0.325  1.00  0.00           C  
HETATM    5  O1  UNL     1       5.494  -2.594  -0.212  1.00  0.00           O  
HETATM    6  C4  UNL     1       7.522  -1.470   0.173  1.00  0.00           C  
HETATM    7  C5  UNL     1       7.868  -2.748   0.910  1.00  0.00           C  
HETATM    8  C6  UNL     1       9.264  -2.697   1.388  1.00  0.00           C  
HETATM    9  O2  UNL     1       9.652  -3.593   2.191  1.00  0.00           O  
HETATM   10  O3  UNL     1      10.150  -1.714   0.988  1.00  0.00           O  
HETATM   11  C7  UNL     1       3.229   0.306  -0.575  1.00  0.00           C  
HETATM   12  O4  UNL     1       3.573   0.823   0.505  1.00  0.00           O  
HETATM   13  N2  UNL     1       1.880   0.422  -0.985  1.00  0.00           N  
HETATM   14  C8  UNL     1       0.853   1.103  -0.226  1.00  0.00           C  
HETATM   15  C9  UNL     1       0.351   2.326  -0.983  1.00  0.00           C  
HETATM   16  C10 UNL     1      -0.322   0.223   0.007  1.00  0.00           C  
HETATM   17  O5  UNL     1      -0.322  -0.938  -0.463  1.00  0.00           O  
HETATM   18  N3  UNL     1      -1.429   0.675   0.743  1.00  0.00           N  
HETATM   19  C11 UNL     1      -2.595  -0.132   0.992  1.00  0.00           C  
HETATM   20  C12 UNL     1      -2.734  -0.420   2.488  1.00  0.00           C  
HETATM   21  C13 UNL     1      -3.844   0.555   0.603  1.00  0.00           C  
HETATM   22  O6  UNL     1      -3.726   1.728   0.179  1.00  0.00           O  
HETATM   23  N4  UNL     1      -5.072  -0.120   0.721  1.00  0.00           N  
HETATM   24  C14 UNL     1      -6.355   0.392   0.404  1.00  0.00           C  
HETATM   25  C15 UNL     1      -6.633   1.730   0.205  1.00  0.00           C  
HETATM   26  C16 UNL     1      -7.935   2.128  -0.123  1.00  0.00           C  
HETATM   27  C17 UNL     1      -8.976   1.248  -0.262  1.00  0.00           C  
HETATM   28  N5  UNL     1     -10.282   1.702  -0.593  1.00  0.00           N1+
HETATM   29  O7  UNL     1     -11.207   0.849  -0.730  1.00  0.00           O  
HETATM   30  O8  UNL     1     -10.598   3.014  -0.772  1.00  0.00           O1-
HETATM   31  C18 UNL     1      -8.698  -0.085  -0.065  1.00  0.00           C  
HETATM   32  C19 UNL     1      -7.411  -0.491   0.259  1.00  0.00           C  
HETATM   33  H1  UNL     1       3.150  -0.453  -3.295  1.00  0.00           H  
HETATM   34  H2  UNL     1       4.897  -0.170  -3.494  1.00  0.00           H  
HETATM   35  H3  UNL     1       3.787   1.165  -2.842  1.00  0.00           H  
HETATM   36  H4  UNL     1       3.844  -1.490  -1.395  1.00  0.00           H  
HETATM   37  H5  UNL     1       6.109   0.480  -0.986  1.00  0.00           H  
HETATM   38  H6  UNL     1       8.251  -1.390  -0.690  1.00  0.00           H  
HETATM   39  H7  UNL     1       7.749  -0.617   0.818  1.00  0.00           H  
HETATM   40  H8  UNL     1       7.757  -3.590   0.230  1.00  0.00           H  
HETATM   41  H9  UNL     1       7.228  -2.780   1.820  1.00  0.00           H  
HETATM   42  H10 UNL     1      10.339  -1.683  -0.023  1.00  0.00           H  
HETATM   43  H11 UNL     1       1.549  -0.001  -1.901  1.00  0.00           H  
HETATM   44  H12 UNL     1       1.284   1.409   0.734  1.00  0.00           H  
HETATM   45  H13 UNL     1       0.199   1.994  -2.033  1.00  0.00           H  
HETATM   46  H14 UNL     1       1.011   3.193  -0.863  1.00  0.00           H  
HETATM   47  H15 UNL     1      -0.645   2.576  -0.584  1.00  0.00           H  
HETATM   48  H16 UNL     1      -1.426   1.644   1.129  1.00  0.00           H  
HETATM   49  H17 UNL     1      -2.513  -1.073   0.432  1.00  0.00           H  
HETATM   50  H18 UNL     1      -1.803  -0.855   2.894  1.00  0.00           H  
HETATM   51  H19 UNL     1      -3.635  -1.043   2.653  1.00  0.00           H  
HETATM   52  H20 UNL     1      -2.964   0.583   2.942  1.00  0.00           H  
HETATM   53  H21 UNL     1      -5.041  -1.104   1.083  1.00  0.00           H  
HETATM   54  H22 UNL     1      -5.856   2.449   0.308  1.00  0.00           H  
HETATM   55  H23 UNL     1      -8.109   3.189  -0.270  1.00  0.00           H  
HETATM   56  H24 UNL     1      -9.502  -0.803  -0.166  1.00  0.00           H  
HETATM   57  H25 UNL     1      -7.221  -1.569   0.414  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   11   36
CONECT    3    4   37
CONECT    4    5    5    6
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9    9   10
CONECT   10   42
CONECT   11   12   12   13
CONECT   13   14   43
CONECT   14   15   16   44
CONECT   15   45   46   47
CONECT   16   17   17   18
CONECT   18   19   48
CONECT   19   20   21   49
CONECT   20   50   51   52
CONECT   21   22   22   23
CONECT   23   24   53
CONECT   24   25   25   32
CONECT   25   26   54
CONECT   26   27   27   55
CONECT   27   28   31
CONECT   28   29   29   30
CONECT   31   32   32   56
CONECT   32   57
END

HMDB0258533
     RDKit          3D
Succinyl-trialanine-4-nitroanilide
 57 57  0  0  0  0  0  0  0  0999 V2000
    4.0324    0.0683   -2.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1744   -0.4170   -1.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246   -0.4105   -0.9224 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1341   -1.5250   -0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4935   -2.5939   -0.2123 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5216   -1.4700    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8681   -2.7481    0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2642   -2.6969    1.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6524   -3.5927    2.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502   -1.7140    0.9883 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286    0.3064   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    0.8230    0.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798    0.4217   -0.9850 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532    1.1031   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511    2.3262   -0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222    0.2227    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220   -0.9383   -0.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.6751    0.7432 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5947   -0.1323    0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343   -0.4203    2.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8439    0.5554    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7257    1.7284    0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0722   -0.1199    0.7209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3553    0.3917    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6332    1.7298    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9350    2.1281   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9759    1.2482   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2820    1.7018   -0.5929 N   0  0  0  0  0  4  0  0  0  0  0  0
  -11.2067    0.8494   -0.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5976    3.0138   -0.7720 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.6977   -0.0851   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4115   -0.4913    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500   -0.4526   -3.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972   -0.1704   -3.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867    1.1646   -2.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437   -1.4901   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1091    0.4800   -0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2507   -1.3895   -0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7488   -0.6171    0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7567   -3.5896    0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2277   -2.7796    1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3389   -1.6830   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5487   -0.0006   -1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839    1.4093    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993    1.9941   -2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109    3.1928   -0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    2.5756   -0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259    1.6442    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -1.0730    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -0.8545    2.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350   -1.0432    2.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637    0.5828    2.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0411   -1.1038    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8558    2.4486    0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1086    3.1893   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5022   -0.8033   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2211   -1.5686    0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27 31  1  0
 31 32  2  0
 32 24  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
 10 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 23 53  1  0
 25 54  1  0
 26 55  1  0
 31 56  1  0
 32 57  1  0
M  CHG  2  28   1  30  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-[(1-{[1-({1-[(4-nitrophenyl)carbamoyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]propanoate	Generator

Chemical Formula

C₁₉H₂₅N₅O₈

Average Molecular Weight

451.436

Monoisotopic Molecular Weight

451.170312785

IUPAC Name

3-[(1-{[1-({1-[(4-nitrophenyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}ethyl)carbamoyl]propanoic acid

Traditional Name

3-[(1-{[1-({1-[(4-nitrophenyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}ethyl)carbamoyl]propanoic acid

CAS Registry Number

Not Available

SMILES

CC(NC(=O)CCC(O)=O)C(=O)NC(C)C(=O)NC(C)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O

InChI Identifier

InChI=1S/C19H25N5O8/c1-10(20-15(25)8-9-16(26)27)17(28)21-11(2)18(29)22-12(3)19(30)23-13-4-6-14(7-5-13)24(31)32/h4-7,10-12H,8-9H2,1-3H3,(H,20,25)(H,21,28)(H,22,29)(H,23,30)(H,26,27)

InChI Key

GVUGADOWXGKRAE-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Nitrobenzene
Anilide
Nitroaromatic compound
N-arylamide
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Secondary carboxylic acid amide
Carboxamide group
Organic nitro compound
C-nitro compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Carboxylic acid
Monocarboxylic acid or derivatives
Organic salt
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Organic zwitterion
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.16	ALOGPS
logP	-0.63	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	4.09	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	196.84 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	110.03 m³·mol⁻¹	ChemAxon
Polarizability	43.81 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	194.243	30932474
DeepCCS	[M-H]-	191.886	30932474
DeepCCS	[M-2H]-	224.996	30932474
DeepCCS	[M+Na]+	200.337	30932474
AllCCS	[M+H]+	202.0	32859911
AllCCS	[M+H-H2O]+	200.3	32859911
AllCCS	[M+NH4]+	203.6	32859911
AllCCS	[M+Na]+	204.0	32859911
AllCCS	[M-H]-	197.8	32859911
AllCCS	[M+Na-2H]-	198.9	32859911
AllCCS	[M+HCOO]-	200.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Succinyl-trialanine-4-nitroanilide	CC(NC(=O)CCC(O)=O)C(=O)NC(C)C(=O)NC(C)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O	5060.9	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide	CC(NC(=O)CCC(O)=O)C(=O)NC(C)C(=O)NC(C)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O	2850.6	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide	CC(NC(=O)CCC(O)=O)C(=O)NC(C)C(=O)NC(C)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O	4063.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Succinyl-trialanine-4-nitroanilide,2TMS,isomer #1	CC(NC(=O)C(C)NC(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3787.4	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TMS,isomer #1	CC(NC(=O)C(C)NC(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3557.9	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TMS,isomer #1	CC(NC(=O)C(C)NC(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	5422.3	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,2TMS,isomer #10	CC(NC(=O)CCC(=O)O)C(=O)NC(C)C(=O)N(C(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	3642.5	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TMS,isomer #10	CC(NC(=O)CCC(=O)O)C(=O)NC(C)C(=O)N(C(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	3495.8	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TMS,isomer #10	CC(NC(=O)CCC(=O)O)C(=O)NC(C)C(=O)N(C(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	5227.1	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,2TMS,isomer #2	CC(NC(=O)C(C)N(C(=O)C(C)NC(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3769.8	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TMS,isomer #2	CC(NC(=O)C(C)N(C(=O)C(C)NC(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3542.5	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TMS,isomer #2	CC(NC(=O)C(C)N(C(=O)C(C)NC(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	5323.5	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,2TMS,isomer #3	CC(NC(=O)CCC(=O)O[Si](C)(C)C)C(=O)NC(C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3772.6	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TMS,isomer #3	CC(NC(=O)CCC(=O)O[Si](C)(C)C)C(=O)NC(C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3535.3	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TMS,isomer #3	CC(NC(=O)CCC(=O)O[Si](C)(C)C)C(=O)NC(C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	5348.5	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,2TMS,isomer #4	CC(NC(=O)CCC(=O)O[Si](C)(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3644.8	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TMS,isomer #4	CC(NC(=O)CCC(=O)O[Si](C)(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3437.6	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TMS,isomer #4	CC(NC(=O)CCC(=O)O[Si](C)(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	5282.9	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,2TMS,isomer #5	CC(NC(=O)C(C)N(C(=O)CCC(=O)O)[Si](C)(C)C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3783.5	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TMS,isomer #5	CC(NC(=O)C(C)N(C(=O)CCC(=O)O)[Si](C)(C)C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3568.8	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TMS,isomer #5	CC(NC(=O)C(C)N(C(=O)CCC(=O)O)[Si](C)(C)C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	5355.7	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,2TMS,isomer #6	CC(NC(=O)C(C)N(C(=O)C(C)N(C(=O)CCC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3744.6	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TMS,isomer #6	CC(NC(=O)C(C)N(C(=O)C(C)N(C(=O)CCC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3564.6	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TMS,isomer #6	CC(NC(=O)C(C)N(C(=O)C(C)N(C(=O)CCC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	5347.7	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,2TMS,isomer #7	CC(NC(=O)C(C)N(C(=O)CCC(=O)O)[Si](C)(C)C)C(=O)NC(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3674.6	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TMS,isomer #7	CC(NC(=O)C(C)N(C(=O)CCC(=O)O)[Si](C)(C)C)C(=O)NC(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3498.6	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TMS,isomer #7	CC(NC(=O)C(C)N(C(=O)CCC(=O)O)[Si](C)(C)C)C(=O)NC(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	5292.4	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,2TMS,isomer #8	CC(NC(=O)CCC(=O)O)C(=O)N(C(C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	3740.8	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TMS,isomer #8	CC(NC(=O)CCC(=O)O)C(=O)N(C(C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	3558.0	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TMS,isomer #8	CC(NC(=O)CCC(=O)O)C(=O)N(C(C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	5263.1	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,2TMS,isomer #9	CC(NC(=O)C(C)N(C(=O)C(C)NC(=O)CCC(=O)O)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3667.5	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TMS,isomer #9	CC(NC(=O)C(C)N(C(=O)C(C)NC(=O)CCC(=O)O)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3505.4	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TMS,isomer #9	CC(NC(=O)C(C)N(C(=O)C(C)NC(=O)CCC(=O)O)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	5188.3	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,3TMS,isomer #1	CC(NC(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3714.1	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TMS,isomer #1	CC(NC(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3597.5	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TMS,isomer #1	CC(NC(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4875.0	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,3TMS,isomer #10	CC(NC(=O)CCC(=O)O)C(=O)N(C(C)C(=O)N(C(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3613.6	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TMS,isomer #10	CC(NC(=O)CCC(=O)O)C(=O)N(C(C)C(=O)N(C(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3586.7	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TMS,isomer #10	CC(NC(=O)CCC(=O)O)C(=O)N(C(C)C(=O)N(C(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4723.3	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,3TMS,isomer #2	CC(NC(=O)C(C)N(C(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3691.1	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TMS,isomer #2	CC(NC(=O)C(C)N(C(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3591.3	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TMS,isomer #2	CC(NC(=O)C(C)N(C(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4863.6	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,3TMS,isomer #3	CC(NC(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3605.0	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TMS,isomer #3	CC(NC(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3493.8	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TMS,isomer #3	CC(NC(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)NC(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4804.4	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,3TMS,isomer #4	CC(NC(=O)CCC(=O)O[Si](C)(C)C)C(=O)N(C(C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	3683.7	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TMS,isomer #4	CC(NC(=O)CCC(=O)O[Si](C)(C)C)C(=O)N(C(C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	3594.1	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TMS,isomer #4	CC(NC(=O)CCC(=O)O[Si](C)(C)C)C(=O)N(C(C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	4797.7	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,3TMS,isomer #5	CC(NC(=O)C(C)N(C(=O)C(C)NC(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3594.5	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TMS,isomer #5	CC(NC(=O)C(C)N(C(=O)C(C)NC(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3503.4	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TMS,isomer #5	CC(NC(=O)C(C)N(C(=O)C(C)NC(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4724.0	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,3TMS,isomer #6	CC(NC(=O)CCC(=O)O[Si](C)(C)C)C(=O)NC(C)C(=O)N(C(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	3586.7	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TMS,isomer #6	CC(NC(=O)CCC(=O)O[Si](C)(C)C)C(=O)NC(C)C(=O)N(C(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	3499.4	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TMS,isomer #6	CC(NC(=O)CCC(=O)O[Si](C)(C)C)C(=O)NC(C)C(=O)N(C(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	4751.8	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,3TMS,isomer #7	CC(C(=O)N(C(C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(=O)O)[Si](C)(C)C	3700.8	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TMS,isomer #7	CC(C(=O)N(C(C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(=O)O)[Si](C)(C)C	3627.4	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TMS,isomer #7	CC(C(=O)N(C(C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(=O)O)[Si](C)(C)C	4856.3	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,3TMS,isomer #8	CC(NC(=O)C(C)N(C(=O)CCC(=O)O)[Si](C)(C)C)C(=O)N(C(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	3621.7	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TMS,isomer #8	CC(NC(=O)C(C)N(C(=O)CCC(=O)O)[Si](C)(C)C)C(=O)N(C(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	3575.3	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TMS,isomer #8	CC(NC(=O)C(C)N(C(=O)CCC(=O)O)[Si](C)(C)C)C(=O)N(C(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	4800.1	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,3TMS,isomer #9	CC(NC(=O)C(C)N(C(=O)C(C)N(C(=O)CCC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3619.1	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TMS,isomer #9	CC(NC(=O)C(C)N(C(=O)C(C)N(C(=O)CCC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3572.5	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TMS,isomer #9	CC(NC(=O)C(C)N(C(=O)C(C)N(C(=O)CCC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4784.0	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,4TMS,isomer #1	CC(C(=O)N(C(C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	3672.0	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,4TMS,isomer #1	CC(C(=O)N(C(C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	3668.5	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,4TMS,isomer #1	CC(C(=O)N(C(C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	4477.2	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,4TMS,isomer #2	CC(NC(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	3590.6	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,4TMS,isomer #2	CC(NC(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	3580.2	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,4TMS,isomer #2	CC(NC(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C	4409.2	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,4TMS,isomer #3	CC(NC(=O)C(C)N(C(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3581.5	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,4TMS,isomer #3	CC(NC(=O)C(C)N(C(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3574.3	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,4TMS,isomer #3	CC(NC(=O)C(C)N(C(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4394.7	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,4TMS,isomer #4	CC(NC(=O)CCC(=O)O[Si](C)(C)C)C(=O)N(C(C)C(=O)N(C(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3590.1	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,4TMS,isomer #4	CC(NC(=O)CCC(=O)O[Si](C)(C)C)C(=O)N(C(C)C(=O)N(C(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3598.2	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,4TMS,isomer #4	CC(NC(=O)CCC(=O)O[Si](C)(C)C)C(=O)N(C(C)C(=O)N(C(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4332.4	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,4TMS,isomer #5	CC(C(=O)N(C(C)C(=O)N(C(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(=O)O)[Si](C)(C)C	3615.3	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,4TMS,isomer #5	CC(C(=O)N(C(C)C(=O)N(C(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(=O)O)[Si](C)(C)C	3664.2	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,4TMS,isomer #5	CC(C(=O)N(C(C)C(=O)N(C(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(=O)O)[Si](C)(C)C	4437.7	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,5TMS,isomer #1	CC(C(=O)N(C(C)C(=O)N(C(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	3613.0	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,5TMS,isomer #1	CC(C(=O)N(C(C)C(=O)N(C(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	3678.2	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,5TMS,isomer #1	CC(C(=O)N(C(C)C(=O)N(C(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	4074.9	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,2TBDMS,isomer #1	CC(NC(=O)C(C)NC(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4363.9	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TBDMS,isomer #1	CC(NC(=O)C(C)NC(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3909.4	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TBDMS,isomer #1	CC(NC(=O)C(C)NC(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	5164.6	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,2TBDMS,isomer #10	CC(NC(=O)CCC(=O)O)C(=O)NC(C)C(=O)N(C(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4205.2	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TBDMS,isomer #10	CC(NC(=O)CCC(=O)O)C(=O)NC(C)C(=O)N(C(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3841.6	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TBDMS,isomer #10	CC(NC(=O)CCC(=O)O)C(=O)NC(C)C(=O)N(C(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5046.0	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,2TBDMS,isomer #2	CC(NC(=O)C(C)N(C(=O)C(C)NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4362.2	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TBDMS,isomer #2	CC(NC(=O)C(C)N(C(=O)C(C)NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3905.8	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TBDMS,isomer #2	CC(NC(=O)C(C)N(C(=O)C(C)NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	5098.1	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,2TBDMS,isomer #3	CC(NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4347.7	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TBDMS,isomer #3	CC(NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	3902.4	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TBDMS,isomer #3	CC(NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	5118.9	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,2TBDMS,isomer #4	CC(NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4200.1	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TBDMS,isomer #4	CC(NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	3806.1	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TBDMS,isomer #4	CC(NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	5063.6	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,2TBDMS,isomer #5	CC(NC(=O)C(C)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4373.1	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TBDMS,isomer #5	CC(NC(=O)C(C)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	3915.9	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TBDMS,isomer #5	CC(NC(=O)C(C)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	5133.4	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,2TBDMS,isomer #6	CC(NC(=O)C(C)N(C(=O)C(C)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4341.0	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TBDMS,isomer #6	CC(NC(=O)C(C)N(C(=O)C(C)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3915.0	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TBDMS,isomer #6	CC(NC(=O)C(C)N(C(=O)C(C)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	5137.8	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,2TBDMS,isomer #7	CC(NC(=O)C(C)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4243.9	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TBDMS,isomer #7	CC(NC(=O)C(C)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	3842.8	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TBDMS,isomer #7	CC(NC(=O)C(C)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	5084.5	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,2TBDMS,isomer #8	CC(NC(=O)CCC(=O)O)C(=O)N(C(C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4329.9	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TBDMS,isomer #8	CC(NC(=O)CCC(=O)O)C(=O)N(C(C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3903.6	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TBDMS,isomer #8	CC(NC(=O)CCC(=O)O)C(=O)N(C(C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5078.6	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,2TBDMS,isomer #9	CC(NC(=O)C(C)N(C(=O)C(C)NC(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4243.6	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TBDMS,isomer #9	CC(NC(=O)C(C)N(C(=O)C(C)NC(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	3842.6	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,2TBDMS,isomer #9	CC(NC(=O)C(C)N(C(=O)C(C)NC(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	5011.6	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,3TBDMS,isomer #1	CC(NC(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4506.1	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TBDMS,isomer #1	CC(NC(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4092.5	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TBDMS,isomer #1	CC(NC(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4788.2	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,3TBDMS,isomer #10	CC(NC(=O)CCC(=O)O)C(=O)N(C(C)C(=O)N(C(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4401.7	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TBDMS,isomer #10	CC(NC(=O)CCC(=O)O)C(=O)N(C(C)C(=O)N(C(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4060.5	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TBDMS,isomer #10	CC(NC(=O)CCC(=O)O)C(=O)N(C(C)C(=O)N(C(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4701.7	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,3TBDMS,isomer #2	CC(NC(=O)C(C)N(C(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4499.3	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TBDMS,isomer #2	CC(NC(=O)C(C)N(C(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4090.9	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TBDMS,isomer #2	CC(NC(=O)C(C)N(C(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4788.6	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,3TBDMS,isomer #3	CC(NC(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4395.5	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TBDMS,isomer #3	CC(NC(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	3985.2	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TBDMS,isomer #3	CC(NC(=O)C(C)N(C(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4728.2	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,3TBDMS,isomer #4	CC(NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4473.2	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TBDMS,isomer #4	CC(NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4107.5	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TBDMS,isomer #4	CC(NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4736.4	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,3TBDMS,isomer #5	CC(NC(=O)C(C)N(C(=O)C(C)NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4406.0	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TBDMS,isomer #5	CC(NC(=O)C(C)N(C(=O)C(C)NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4000.4	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TBDMS,isomer #5	CC(NC(=O)C(C)N(C(=O)C(C)NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4662.3	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,3TBDMS,isomer #6	CC(NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)N(C(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4357.6	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TBDMS,isomer #6	CC(NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)N(C(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4002.1	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TBDMS,isomer #6	CC(NC(=O)CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(C)C(=O)N(C(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4688.0	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,3TBDMS,isomer #7	CC(C(=O)N(C(C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C	4487.4	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TBDMS,isomer #7	CC(C(=O)N(C(C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C	4111.1	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TBDMS,isomer #7	CC(C(=O)N(C(C)C(=O)N(C(C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C	4815.9	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,3TBDMS,isomer #8	CC(NC(=O)C(C)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4417.5	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TBDMS,isomer #8	CC(NC(=O)C(C)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4045.3	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TBDMS,isomer #8	CC(NC(=O)C(C)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4755.2	Standard polar	33892256
Succinyl-trialanine-4-nitroanilide,3TBDMS,isomer #9	CC(NC(=O)C(C)N(C(=O)C(C)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4422.1	Semi standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TBDMS,isomer #9	CC(NC(=O)C(C)N(C(=O)C(C)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4041.1	Standard non polar	33892256
Succinyl-trialanine-4-nitroanilide,3TBDMS,isomer #9	CC(NC(=O)C(C)N(C(=O)C(C)N(C(=O)CCC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4747.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyl-trialanine-4-nitroanilide GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9522100000-d1fb907328f9b05d2682	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyl-trialanine-4-nitroanilide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyl-trialanine-4-nitroanilide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyl-trialanine-4-nitroanilide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyl-trialanine-4-nitroanilide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyl-trialanine-4-nitroanilide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyl-trialanine-4-nitroanilide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyl-trialanine-4-nitroanilide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyl-trialanine-4-nitroanilide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyl-trialanine-4-nitroanilide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyl-trialanine-4-nitroanilide GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinyl-trialanine-4-nitroanilide GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3799780

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Succinyl-trialanine-4-nitroanilide (HMDB0258533)

MOL for HMDB0258533 (Succinyl-trialanine-4-nitroanilide)

3D MOL for HMDB0258533 (Succinyl-trialanine-4-nitroanilide)

3D SDF for HMDB0258533 (Succinyl-trialanine-4-nitroanilide)

3D-SDF for HMDB0258533 (Succinyl-trialanine-4-nitroanilide)

PDB for HMDB0258533 (Succinyl-trialanine-4-nitroanilide)

3D PDB for HMDB0258533 (Succinyl-trialanine-4-nitroanilide)

SMILES for HMDB0258533 (Succinyl-trialanine-4-nitroanilide)

INCHI for HMDB0258533 (Succinyl-trialanine-4-nitroanilide)

Structure for HMDB0258533 (Succinyl-trialanine-4-nitroanilide)

3D Structure for HMDB0258533 (Succinyl-trialanine-4-nitroanilide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra