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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:31:52 UTC

Update Date

2022-11-23 21:48:33 UTC

HMDB ID

HMDB0249046

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzoylarginine nitroanilide

Description

Benzoylarginine nitroanilide, also known as BAPNA or nitroanilide, benzoylarginine, belongs to the class of organic compounds known as hippuric acids and derivatives. Hippuric acids and derivatives are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine. Based on a literature review very few articles have been published on Benzoylarginine nitroanilide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzoylarginine nitroanilide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzoylarginine 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

  Mrv1652309112105322D          

 29 30  0  0  0  0            999 V2000
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   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   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    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
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    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
    4.2868   -0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  CHG  2  27   1  29  -1
M  END

HMDB0249046
     RDKit          3D
BENZOYLARGININE NITROANILIDE
 51 52  0  0  0  0  0  0  0  0999 V2000
   -0.6977    5.1772    2.5083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953    4.4570    1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765    5.1526    0.8460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099    3.1841    1.7262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    2.4441    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    0.9747    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411    0.8640    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -0.5840    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684   -1.3748   -0.5904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -2.4137   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247   -2.6303    1.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459   -3.2789   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0559   -3.1560   -2.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9351   -3.9881   -2.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6232   -4.9679   -2.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4350   -5.1185   -0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5613   -4.2818   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088   -0.6216   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438   -1.2847   -1.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165    0.0684    0.4586 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957    0.1323    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0845   -0.4863   -0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4528   -0.3779   -1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2687    0.3707   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6588    0.4945   -0.6204 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.1676   -0.0753   -1.5938 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    1.2384    0.2081 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.6444    0.9826    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025    0.8911    0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2999    5.3195    2.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0114    5.6029    3.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710    5.3497    1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0781    5.4948   -0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441    2.6027    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958    2.7872   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8324    0.4078    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978    0.6259    1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339    1.3747   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823    1.3743    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -0.9737    1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541   -1.1972   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131   -2.3831   -2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675   -3.8539   -3.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3146   -5.6258   -2.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9800   -5.8958   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227   -4.4111    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675    0.5965    1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5149   -1.0838   -1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8808   -0.8810   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2936    1.5690    1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    1.4084    1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  8 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  2  0
 17 12  1  0
 29 21  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 28 50  1  0
 29 51  1  0
M  CHG  2  25   1  27  -1
M  END

  Mrv1652309112105322D          

 29 30  0  0  0  0            999 V2000
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   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   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    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
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    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
    4.2868   -0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  CHG  2  27   1  29  -1
M  END
> <DATABASE_ID>
HMDB0249046

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N6O4/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22)

> <INCHI_KEY>
RKDYKIHMFYAPMZ-UHFFFAOYSA-N

> <FORMULA>
C19H22N6O4

> <MOLECULAR_WEIGHT>
398.423

> <EXACT_MASS>
398.170253212

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.48394950660615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(diaminomethylidene)amino]-N-(4-nitrophenyl)-2-(phenylformamido)pentanamide

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.3335671094052808

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.147988931090076

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.387432737458166

> <JCHEM_PKA_STRONGEST_BASIC>
10.842261234440347

> <JCHEM_POLAR_SURFACE_AREA>
165.74

> <JCHEM_REFRACTIVITY>
108.3424

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(diaminomethylidene)amino]-N-(4-nitrophenyl)-2-(phenylformamido)pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249046
     RDKit          3D
BENZOYLARGININE NITROANILIDE
 51 52  0  0  0  0  0  0  0  0999 V2000
   -0.6977    5.1772    2.5083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953    4.4570    1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765    5.1526    0.8460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099    3.1841    1.7262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    2.4441    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    0.9747    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411    0.8640    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -0.5840    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684   -1.3748   -0.5904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -2.4137   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247   -2.6303    1.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459   -3.2789   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0559   -3.1560   -2.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9351   -3.9881   -2.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6232   -4.9679   -2.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4350   -5.1185   -0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5613   -4.2818   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088   -0.6216   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438   -1.2847   -1.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165    0.0684    0.4586 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957    0.1323    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0845   -0.4863   -0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4528   -0.3779   -1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2687    0.3707   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6588    0.4945   -0.6204 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.1676   -0.0753   -1.5938 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    1.2384    0.2081 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.6444    0.9826    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025    0.8911    0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2999    5.3195    2.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0114    5.6029    3.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710    5.3497    1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0781    5.4948   -0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441    2.6027    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958    2.7872   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8324    0.4078    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978    0.6259    1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339    1.3747   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823    1.3743    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -0.9737    1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541   -1.1972   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131   -2.3831   -2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675   -3.8539   -3.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3146   -5.6258   -2.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9800   -5.8958   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227   -4.4111    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675    0.5965    1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5149   -1.0838   -1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8808   -0.8810   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2936    1.5690    1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    1.4084    1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  8 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  2  0
 17 12  1  0
 29 21  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 28 50  1  0
 29 51  1  0
M  CHG  2  25   1  27  -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       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334 -13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334  -8.470   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       1.334  -8.470   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      -4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       8.002  -1.540   0.000  0.00  0.00           N+1
HETATM   28  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O-1
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   10   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0249046
HETATM    1  N1  UNL     1      -0.698   5.177   2.508  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.595   4.457   1.695  1.00  0.00           C  
HETATM    3  N2  UNL     1      -2.477   5.153   0.846  1.00  0.00           N  
HETATM    4  N3  UNL     1      -1.610   3.184   1.726  1.00  0.00           N  
HETATM    5  C2  UNL     1      -2.524   2.444   0.898  1.00  0.00           C  
HETATM    6  C3  UNL     1      -2.145   0.975   0.872  1.00  0.00           C  
HETATM    7  C4  UNL     1      -0.741   0.864   0.311  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.289  -0.584   0.254  1.00  0.00           C  
HETATM    9  N4  UNL     1      -1.168  -1.375  -0.590  1.00  0.00           N  
HETATM   10  C6  UNL     1      -1.930  -2.414  -0.009  1.00  0.00           C  
HETATM   11  O1  UNL     1      -1.825  -2.630   1.249  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.846  -3.279  -0.732  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.056  -3.156  -2.085  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.935  -3.988  -2.776  1.00  0.00           C  
HETATM   15  C10 UNL     1      -4.623  -4.968  -2.103  1.00  0.00           C  
HETATM   16  C11 UNL     1      -4.435  -5.118  -0.742  1.00  0.00           C  
HETATM   17  C12 UNL     1      -3.561  -4.282  -0.091  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.109  -0.622  -0.226  1.00  0.00           C  
HETATM   19  O2  UNL     1       1.344  -1.285  -1.249  1.00  0.00           O  
HETATM   20  N5  UNL     1       2.116   0.068   0.459  1.00  0.00           N  
HETATM   21  C14 UNL     1       3.496   0.132   0.129  1.00  0.00           C  
HETATM   22  C15 UNL     1       4.084  -0.486  -0.939  1.00  0.00           C  
HETATM   23  C16 UNL     1       5.453  -0.378  -1.200  1.00  0.00           C  
HETATM   24  C17 UNL     1       6.269   0.371  -0.374  1.00  0.00           C  
HETATM   25  N6  UNL     1       7.659   0.495  -0.620  1.00  0.00           N1+
HETATM   26  O3  UNL     1       8.168  -0.075  -1.594  1.00  0.00           O  
HETATM   27  O4  UNL     1       8.445   1.238   0.208  1.00  0.00           O1-
HETATM   28  C18 UNL     1       5.644   0.983   0.695  1.00  0.00           C  
HETATM   29  C19 UNL     1       4.302   0.891   0.973  1.00  0.00           C  
HETATM   30  H1  UNL     1       0.300   5.319   2.241  1.00  0.00           H  
HETATM   31  H2  UNL     1      -1.011   5.603   3.430  1.00  0.00           H  
HETATM   32  H3  UNL     1      -3.471   5.350   1.054  1.00  0.00           H  
HETATM   33  H4  UNL     1      -2.078   5.495  -0.072  1.00  0.00           H  
HETATM   34  H5  UNL     1      -3.544   2.603   1.286  1.00  0.00           H  
HETATM   35  H6  UNL     1      -2.496   2.787  -0.162  1.00  0.00           H  
HETATM   36  H7  UNL     1      -2.832   0.408   0.234  1.00  0.00           H  
HETATM   37  H8  UNL     1      -2.198   0.626   1.923  1.00  0.00           H  
HETATM   38  H9  UNL     1      -0.634   1.375  -0.651  1.00  0.00           H  
HETATM   39  H10 UNL     1      -0.082   1.374   1.043  1.00  0.00           H  
HETATM   40  H11 UNL     1      -0.386  -0.974   1.284  1.00  0.00           H  
HETATM   41  H12 UNL     1      -1.254  -1.197  -1.618  1.00  0.00           H  
HETATM   42  H13 UNL     1      -2.513  -2.383  -2.616  1.00  0.00           H  
HETATM   43  H14 UNL     1      -4.068  -3.854  -3.839  1.00  0.00           H  
HETATM   44  H15 UNL     1      -5.315  -5.626  -2.633  1.00  0.00           H  
HETATM   45  H16 UNL     1      -4.980  -5.896  -0.204  1.00  0.00           H  
HETATM   46  H17 UNL     1      -3.423  -4.411   0.980  1.00  0.00           H  
HETATM   47  H18 UNL     1       1.767   0.597   1.327  1.00  0.00           H  
HETATM   48  H19 UNL     1       3.515  -1.084  -1.623  1.00  0.00           H  
HETATM   49  H20 UNL     1       5.881  -0.881  -2.054  1.00  0.00           H  
HETATM   50  H21 UNL     1       6.294   1.569   1.339  1.00  0.00           H  
HETATM   51  H22 UNL     1       3.898   1.408   1.840  1.00  0.00           H  
CONECT    1    2   30   31
CONECT    2    3    4    4
CONECT    3   32   33
CONECT    4    5
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9   18   40
CONECT    9   10   41
CONECT   10   11   11   12
CONECT   12   13   13   17
CONECT   13   14   42
CONECT   14   15   15   43
CONECT   15   16   44
CONECT   16   17   17   45
CONECT   17   46
CONECT   18   19   19   20
CONECT   20   21   47
CONECT   21   22   22   29
CONECT   22   23   48
CONECT   23   24   24   49
CONECT   24   25   28
CONECT   25   26   26   27
CONECT   28   29   29   50
CONECT   29   51
END

HMDB0249046
     RDKit          3D
BENZOYLARGININE NITROANILIDE
 51 52  0  0  0  0  0  0  0  0999 V2000
   -0.6977    5.1772    2.5083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953    4.4570    1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765    5.1526    0.8460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099    3.1841    1.7262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    2.4441    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    0.9747    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411    0.8640    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -0.5840    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684   -1.3748   -0.5904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -2.4137   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247   -2.6303    1.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459   -3.2789   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0559   -3.1560   -2.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9351   -3.9881   -2.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6232   -4.9679   -2.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4350   -5.1185   -0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5613   -4.2818   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088   -0.6216   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438   -1.2847   -1.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165    0.0684    0.4586 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957    0.1323    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0845   -0.4863   -0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4528   -0.3779   -1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2687    0.3707   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6588    0.4945   -0.6204 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.1676   -0.0753   -1.5938 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    1.2384    0.2081 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.6444    0.9826    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025    0.8911    0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2999    5.3195    2.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0114    5.6029    3.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710    5.3497    1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0781    5.4948   -0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441    2.6027    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958    2.7872   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8324    0.4078    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978    0.6259    1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339    1.3747   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823    1.3743    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -0.9737    1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541   -1.1972   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131   -2.3831   -2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675   -3.8539   -3.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3146   -5.6258   -2.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9800   -5.8958   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227   -4.4111    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675    0.5965    1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5149   -1.0838   -1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8808   -0.8810   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2936    1.5690    1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    1.4084    1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  8 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28 29  2  0
 17 12  1  0
 29 21  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 28 50  1  0
 29 51  1  0
M  CHG  2  25   1  27  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
BAPNA	HMDB
Benzoylarginine nitroanilide monohydrochloride	HMDB
Benzoylarginine nitroanilide, (R)-isomer	HMDB
Benzoylarginine nitroanilide, (S)-isomer	HMDB
Benzoylarginine nitroanilide, monosodium salt, monohydrochloride	HMDB
Monohydrochloride, benzoylarginine nitroanilide	HMDB
N Benzoylarginine 4 nitroanilide	HMDB
N Benzoylarginyl 4 nitroanilide	HMDB
N alpha Benzoyl DL arginine 4 nitroanilide	HMDB
N-Benzoylarginine-4-nitroanilide	HMDB
N-Benzoylarginyl-4-nitroanilide	HMDB
N-alpha-Benzoyl-DL-arginine-4-nitroanilide	HMDB
Nitroanilide, benzoylarginine	HMDB

Chemical Formula

C₁₉H₂₂N₆O₄

Average Molecular Weight

398.423

Monoisotopic Molecular Weight

398.170253212

IUPAC Name

5-[(diaminomethylidene)amino]-N-(4-nitrophenyl)-2-(phenylformamido)pentanamide

Traditional Name

5-[(diaminomethylidene)amino]-N-(4-nitrophenyl)-2-(phenylformamido)pentanamide

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C19H22N6O4/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22)

InChI Key

RKDYKIHMFYAPMZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hippuric acids and derivatives. Hippuric acids and derivatives are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hippuric acids and derivatives

Alternative Parents

Substituents

Hippuric acid or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Anilide
Nitrobenzene
Nitroaromatic compound
Benzoyl
N-arylamide
Fatty amide
Fatty acyl
Secondary carboxylic acid amide
Carboxamide group
C-nitro compound
Organic nitro compound
Guanidine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Carboximidamide
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Carboxylic acid derivative
Organic zwitterion
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organooxygen compound
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)

Source

Exogenous

Exogenous (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	1.42	ALOGPS
logP	1.33	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.39	ChemAxon
pKa (Strongest Basic)	10.84	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	165.74 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	108.34 m³·mol⁻¹	ChemAxon
Polarizability	40.48 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	190.611	30932474
DeepCCS	[M-H]-	188.253	30932474
DeepCCS	[M-2H]-	221.139	30932474
DeepCCS	[M+Na]+	196.704	30932474
AllCCS	[M+H]+	191.1	32859911
AllCCS	[M+H-H2O]+	188.6	32859911
AllCCS	[M+NH4]+	193.4	32859911
AllCCS	[M+Na]+	194.0	32859911
AllCCS	[M-H]-	189.1	32859911
AllCCS	[M+Na-2H]-	189.4	32859911
AllCCS	[M+HCOO]-	189.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
BENZOYLARGININE NITROANILIDE	NC(N)=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O	4890.3	Standard polar	33892256
BENZOYLARGININE NITROANILIDE	NC(N)=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O	3516.2	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE	NC(N)=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C(C=C1)[N+]([O-])=O	4292.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
BENZOYLARGININE NITROANILIDE,1TMS,isomer #1	C[Si](C)(C)NC(N)=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4114.3	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,1TMS,isomer #1	C[Si](C)(C)NC(N)=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3623.0	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,1TMS,isomer #1	C[Si](C)(C)NC(N)=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	6039.4	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,1TMS,isomer #2	C[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3851.8	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,1TMS,isomer #2	C[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3464.6	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,1TMS,isomer #2	C[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	6219.4	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,1TMS,isomer #3	C[Si](C)(C)N(C(=O)C(CCCN=C(N)N)NC(=O)C1=CC=CC=C1)C1=CC=C([N+](=O)[O-])C=C1	3809.3	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,1TMS,isomer #3	C[Si](C)(C)N(C(=O)C(CCCN=C(N)N)NC(=O)C1=CC=CC=C1)C1=CC=C([N+](=O)[O-])C=C1	3366.3	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,1TMS,isomer #3	C[Si](C)(C)N(C(=O)C(CCCN=C(N)N)NC(=O)C1=CC=CC=C1)C1=CC=C([N+](=O)[O-])C=C1	6199.7	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,2TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N[Si](C)(C)C	4178.8	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,2TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N[Si](C)(C)C	3516.1	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,2TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N[Si](C)(C)C	5634.9	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,2TMS,isomer #2	C[Si](C)(C)N(C(N)=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	4034.2	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,2TMS,isomer #2	C[Si](C)(C)N(C(N)=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3671.5	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,2TMS,isomer #2	C[Si](C)(C)N(C(N)=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	5805.2	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,2TMS,isomer #3	C[Si](C)(C)NC(N)=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	3924.0	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,2TMS,isomer #3	C[Si](C)(C)NC(N)=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	3431.5	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,2TMS,isomer #3	C[Si](C)(C)NC(N)=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	5777.7	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,2TMS,isomer #4	C[Si](C)(C)NC(N)=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3906.6	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,2TMS,isomer #4	C[Si](C)(C)NC(N)=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	3290.1	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,2TMS,isomer #4	C[Si](C)(C)NC(N)=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C	5745.8	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,2TMS,isomer #5	C[Si](C)(C)N(C(=O)C(CCCN=C(N)N)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	3669.7	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,2TMS,isomer #5	C[Si](C)(C)N(C(=O)C(CCCN=C(N)N)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	3255.9	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,2TMS,isomer #5	C[Si](C)(C)N(C(=O)C(CCCN=C(N)N)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	5900.5	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,3TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C	4062.6	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,3TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C	3547.6	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,3TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C	5118.3	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,3TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	4002.7	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,3TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	3268.2	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,3TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	5230.3	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,3TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N[Si](C)(C)C	3984.8	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,3TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N[Si](C)(C)C	3164.8	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,3TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N[Si](C)(C)C	5176.5	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,3TMS,isomer #4	C[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3839.3	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,3TMS,isomer #4	C[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3492.8	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,3TMS,isomer #4	C[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	5547.9	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,3TMS,isomer #5	C[Si](C)(C)N(C(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=CC=C1)C1=CC=C([N+](=O)[O-])C=C1	3819.7	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,3TMS,isomer #5	C[Si](C)(C)N(C(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=CC=C1)C1=CC=C([N+](=O)[O-])C=C1	3368.8	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,3TMS,isomer #5	C[Si](C)(C)N(C(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=CC=C1)C1=CC=C([N+](=O)[O-])C=C1	5504.6	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,3TMS,isomer #6	C[Si](C)(C)NC(N)=NCCCC(C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	3727.3	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,3TMS,isomer #6	C[Si](C)(C)NC(N)=NCCCC(C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	3199.2	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,3TMS,isomer #6	C[Si](C)(C)NC(N)=NCCCC(C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C	5447.8	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,4TMS,isomer #1	C[Si](C)(C)N(C(=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4016.0	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,4TMS,isomer #1	C[Si](C)(C)N(C(=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3651.2	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,4TMS,isomer #1	C[Si](C)(C)N(C(=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4644.4	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,4TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3855.1	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,4TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3379.3	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,4TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4773.7	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,4TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3839.9	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,4TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3256.6	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,4TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4725.1	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,4TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	3799.4	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,4TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	3077.9	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,4TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	4856.0	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,4TMS,isomer #5	C[Si](C)(C)N(C(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	3685.4	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,4TMS,isomer #5	C[Si](C)(C)N(C(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	3300.5	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,4TMS,isomer #5	C[Si](C)(C)N(C(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	5262.9	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,5TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3848.5	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,5TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3548.9	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,5TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4359.5	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,5TMS,isomer #2	C[Si](C)(C)N(C(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=CC=C1)C1=CC=C([N+](=O)[O-])C=C1	3845.9	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,5TMS,isomer #2	C[Si](C)(C)N(C(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=CC=C1)C1=CC=C([N+](=O)[O-])C=C1	3429.0	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,5TMS,isomer #2	C[Si](C)(C)N(C(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NC(=O)C1=CC=CC=C1)C1=CC=C([N+](=O)[O-])C=C1	4311.1	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,5TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3676.7	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,5TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3219.7	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,5TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4453.5	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,6TMS,isomer #1	C[Si](C)(C)N(C(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	3737.4	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,6TMS,isomer #1	C[Si](C)(C)N(C(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	3414.1	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,6TMS,isomer #1	C[Si](C)(C)N(C(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	4091.3	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4333.2	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3791.8	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	5963.4	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	4128.5	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	3661.1	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(CCCN=C(N)N)C(=O)NC1=CC=C([N+](=O)[O-])C=C1	6154.0	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C(CCCN=C(N)N)NC(=O)C1=CC=CC=C1)C1=CC=C([N+](=O)[O-])C=C1	4083.5	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C(CCCN=C(N)N)NC(=O)C1=CC=CC=C1)C1=CC=C([N+](=O)[O-])C=C1	3559.1	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C(CCCN=C(N)N)NC(=O)C1=CC=CC=C1)C1=CC=C([N+](=O)[O-])C=C1	6124.8	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N[Si](C)(C)C(C)(C)C	4562.6	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N[Si](C)(C)C(C)(C)C	3844.3	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N[Si](C)(C)C(C)(C)C	5366.5	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4469.0	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4003.0	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	5715.1	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4358.7	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3812.9	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	5706.0	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	4328.3	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	3650.3	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C	5670.3	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C(CCCN=C(N)N)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	4106.1	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C(CCCN=C(N)N)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	3647.0	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C(CCCN=C(N)N)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	5822.5	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4673.1	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4075.5	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4951.5	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4608.8	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3805.4	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	5070.4	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4571.2	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3674.8	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	5023.0	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(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=C1	4488.6	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(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=C1	4040.4	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(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=C1	5490.5	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=CC=C1)C1=CC=C([N+](=O)[O-])C=C1	4470.9	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=CC=C1)C1=CC=C([N+](=O)[O-])C=C1	3888.3	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)C1=CC=CC=C1)C1=CC=C([N+](=O)[O-])C=C1	5454.6	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4318.3	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3734.0	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	5435.5	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4786.1	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4312.2	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4607.4	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4645.6	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4104.1	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)NC1=CC=C([N+](=O)[O-])C=C1)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4728.0	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4637.5	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3954.0	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCCCC(NC(=O)C1=CC=CC=C1)C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4682.6	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4551.9	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3762.3	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)N(C1=CC=C([N+](=O)[O-])C=C1)[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4810.1	Standard polar	33892256
BENZOYLARGININE NITROANILIDE,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	4475.0	Semi standard non polar	33892256
BENZOYLARGININE NITROANILIDE,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	3991.4	Standard non polar	33892256
BENZOYLARGININE NITROANILIDE,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C1=CC=C([N+](=O)[O-])C=C1	5315.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benzoylarginine nitroanilide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-2912000000-274f3b1216f995537b3d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzoylarginine nitroanilide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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

12909

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13494

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 Benzoylarginine nitroanilide (HMDB0249046)

MOL for HMDB0249046 (Benzoylarginine nitroanilide)

3D MOL for HMDB0249046 (Benzoylarginine nitroanilide)

3D SDF for HMDB0249046 (Benzoylarginine nitroanilide)

3D-SDF for HMDB0249046 (Benzoylarginine nitroanilide)

PDB for HMDB0249046 (Benzoylarginine nitroanilide)

3D PDB for HMDB0249046 (Benzoylarginine nitroanilide)

SMILES for HMDB0249046 (Benzoylarginine nitroanilide)

INCHI for HMDB0249046 (Benzoylarginine nitroanilide)

Structure for HMDB0249046 (Benzoylarginine nitroanilide)

3D Structure for HMDB0249046 (Benzoylarginine nitroanilide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra