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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:59:37 UTC

Update Date

2021-09-26 23:02:33 UTC

HMDB ID

HMDB0250848

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dansyl-L-arginine

Description

Dansyl-L-arginine belongs to the class of organic compounds known as 1-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. Based on a literature review a small amount of articles have been published on Dansyl-L-arginine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dansyl-l-arginine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dansyl-L-arginine 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


  Mrv1652309112109592D          

 28 29  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.0000   -0.0000    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
   -0.7145   -1.2375    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
    0.7145   -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
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    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 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END

HMDB0250848
     RDKit          3D
Dansyl-L-arginine
 53 54  0  0  0  0  0  0  0  0999 V2000
   -3.4651   -3.4121    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317   -2.1801    1.3728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7929   -2.1004    2.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443   -1.0577    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940    0.1692    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738    1.2888    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750    1.2182   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039    0.0347   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950   -0.0007   -2.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064    1.4150   -2.9804 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.2717    0.9728   -4.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472    1.8443   -3.8779 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553    2.7133   -2.1250 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824    2.4752   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458    2.8539   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532    2.1502    0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    0.6624    0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658   -0.0144    1.8903 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   -1.0918    2.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376   -1.5894    2.1929 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4688   -1.8504    3.4046 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    3.1414   -2.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488    3.7753   -3.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159    3.0523   -1.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528   -1.2068   -2.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313   -2.3258   -1.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8778   -2.2702   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399   -1.0888   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520   -4.2531    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666   -3.4221   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5264   -3.5769    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8014   -2.0002    3.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299   -1.1951    3.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651   -2.9815    3.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9843    0.2603    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814    2.2362    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805    2.0712   -1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735    3.4922   -1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    1.3846   -1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992    2.5324    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352    3.9607    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839    2.2853    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700    2.5161    1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923    0.5106    1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306    0.1590   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7328   -1.8139    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2345   -1.7060    2.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2612   -1.4515    4.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219   -2.8009    3.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1472    3.8533   -1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319   -1.2402   -3.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852   -3.2348   -1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112   -3.1643   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 14 22  1  0
 22 23  2  0
 22 24  1  0
  9 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  4  1  0
 28  8  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
M  END


  Mrv1652309112109592D          

 28 29  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.0000   -0.0000    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
   -0.7145   -1.2375    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
    0.7145   -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
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    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 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250848

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NC(CCCN=C(N)N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H25N5O4S/c1-23(2)15-9-3-7-13-12(15)6-4-10-16(13)28(26,27)22-14(17(24)25)8-5-11-21-18(19)20/h3-4,6-7,9-10,14,22H,5,8,11H2,1-2H3,(H,24,25)(H4,19,20,21)

> <INCHI_KEY>
HRBPBWKDJGGGCX-UHFFFAOYSA-N

> <FORMULA>
C18H25N5O4S

> <MOLECULAR_WEIGHT>
407.49

> <EXACT_MASS>
407.162725479

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.550407524080164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(diaminomethylidene)amino]-2-[5-(dimethylamino)naphthalene-1-sulfonamido]pentanoic acid

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-0.6642516227261096

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.890986571986526

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.145384411893008

> <JCHEM_PKA_STRONGEST_BASIC>
11.188251996412077

> <JCHEM_POLAR_SURFACE_AREA>
151.10999999999999

> <JCHEM_REFRACTIVITY>
107.70289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(diaminomethylidene)amino]-2-[5-(dimethylamino)naphthalene-1-sulfonamido]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250848
     RDKit          3D
Dansyl-L-arginine
 53 54  0  0  0  0  0  0  0  0999 V2000
   -3.4651   -3.4121    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317   -2.1801    1.3728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7929   -2.1004    2.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443   -1.0577    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940    0.1692    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738    1.2888    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750    1.2182   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039    0.0347   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950   -0.0007   -2.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064    1.4150   -2.9804 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.2717    0.9728   -4.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472    1.8443   -3.8779 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553    2.7133   -2.1250 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824    2.4752   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458    2.8539   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532    2.1502    0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    0.6624    0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658   -0.0144    1.8903 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   -1.0918    2.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376   -1.5894    2.1929 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4688   -1.8504    3.4046 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    3.1414   -2.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488    3.7753   -3.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159    3.0523   -1.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528   -1.2068   -2.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313   -2.3258   -1.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8778   -2.2702   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399   -1.0888   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520   -4.2531    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666   -3.4221   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5264   -3.5769    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8014   -2.0002    3.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299   -1.1951    3.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651   -2.9815    3.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9843    0.2603    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814    2.2362    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805    2.0712   -1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735    3.4922   -1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    1.3846   -1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992    2.5324    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352    3.9607    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839    2.2853    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700    2.5161    1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923    0.5106    1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306    0.1590   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7328   -1.8139    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2345   -1.7060    2.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2612   -1.4515    4.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219   -2.8009    3.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1472    3.8533   -1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319   -1.2402   -3.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852   -3.2348   -1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112   -3.1643   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 14 22  1  0
 22 23  2  0
 22 24  1  0
  9 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  4  1  0
 28  8  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
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      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0       2.667  -4.620   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0       1.127  -4.620   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.207  -4.620   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       2.667  -6.160   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       6.668 -11.550   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       8.002 -13.860   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       5.335 -13.860   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   18   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0250848
HETATM    1  C1  UNL     1      -3.465  -3.412   0.840  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.932  -2.180   1.373  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.793  -2.100   2.816  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.544  -1.058   0.593  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.194   0.169   0.756  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.874   1.289   0.026  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.875   1.218  -0.911  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.204   0.035  -1.111  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.195  -0.001  -2.083  1.00  0.00           C  
HETATM   10  S1  UNL     1       0.206   1.415  -2.980  1.00  0.00           S  
HETATM   11  O1  UNL     1       1.272   0.973  -4.000  1.00  0.00           O  
HETATM   12  O2  UNL     1      -0.947   1.844  -3.878  1.00  0.00           O  
HETATM   13  N2  UNL     1       0.855   2.713  -2.125  1.00  0.00           N  
HETATM   14  C9  UNL     1       2.082   2.475  -1.493  1.00  0.00           C  
HETATM   15  C10 UNL     1       2.246   2.854  -0.071  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.353   2.150   0.903  1.00  0.00           C  
HETATM   17  C12 UNL     1       1.639   0.662   0.959  1.00  0.00           C  
HETATM   18  N3  UNL     1       0.766  -0.014   1.890  1.00  0.00           N  
HETATM   19  C13 UNL     1       1.212  -1.092   2.473  1.00  0.00           C  
HETATM   20  N4  UNL     1       2.538  -1.589   2.193  1.00  0.00           N  
HETATM   21  N5  UNL     1       0.469  -1.850   3.405  1.00  0.00           N  
HETATM   22  C14 UNL     1       3.199   3.141  -2.306  1.00  0.00           C  
HETATM   23  O3  UNL     1       2.949   3.775  -3.356  1.00  0.00           O  
HETATM   24  O4  UNL     1       4.516   3.052  -1.889  1.00  0.00           O  
HETATM   25  C15 UNL     1       0.453  -1.207  -2.265  1.00  0.00           C  
HETATM   26  C16 UNL     1       0.131  -2.326  -1.533  1.00  0.00           C  
HETATM   27  C17 UNL     1      -0.878  -2.270  -0.568  1.00  0.00           C  
HETATM   28  C18 UNL     1      -1.540  -1.089  -0.363  1.00  0.00           C  
HETATM   29  H1  UNL     1      -2.852  -4.253   1.216  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.467  -3.422  -0.282  1.00  0.00           H  
HETATM   31  H3  UNL     1      -4.526  -3.577   1.183  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.801  -2.000   3.298  1.00  0.00           H  
HETATM   33  H5  UNL     1      -2.230  -1.195   3.106  1.00  0.00           H  
HETATM   34  H6  UNL     1      -2.265  -2.982   3.218  1.00  0.00           H  
HETATM   35  H7  UNL     1      -3.984   0.260   1.484  1.00  0.00           H  
HETATM   36  H8  UNL     1      -3.381   2.236   0.158  1.00  0.00           H  
HETATM   37  H9  UNL     1      -1.580   2.071  -1.523  1.00  0.00           H  
HETATM   38  H10 UNL     1       0.274   3.492  -1.876  1.00  0.00           H  
HETATM   39  H11 UNL     1       2.354   1.385  -1.615  1.00  0.00           H  
HETATM   40  H12 UNL     1       3.299   2.532   0.216  1.00  0.00           H  
HETATM   41  H13 UNL     1       2.235   3.961   0.095  1.00  0.00           H  
HETATM   42  H14 UNL     1       0.284   2.285   0.659  1.00  0.00           H  
HETATM   43  H15 UNL     1       1.570   2.516   1.951  1.00  0.00           H  
HETATM   44  H16 UNL     1       2.692   0.511   1.383  1.00  0.00           H  
HETATM   45  H17 UNL     1       1.631   0.159  -0.001  1.00  0.00           H  
HETATM   46  H18 UNL     1       2.733  -1.814   1.198  1.00  0.00           H  
HETATM   47  H19 UNL     1       3.234  -1.706   2.960  1.00  0.00           H  
HETATM   48  H20 UNL     1       0.261  -1.451   4.339  1.00  0.00           H  
HETATM   49  H21 UNL     1       0.122  -2.801   3.182  1.00  0.00           H  
HETATM   50  H22 UNL     1       5.147   3.853  -1.893  1.00  0.00           H  
HETATM   51  H23 UNL     1       1.232  -1.240  -3.014  1.00  0.00           H  
HETATM   52  H24 UNL     1       0.685  -3.235  -1.734  1.00  0.00           H  
HETATM   53  H25 UNL     1      -1.111  -3.164  -0.001  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4
CONECT    3   32   33   34
CONECT    4    5    5   28
CONECT    5    6   35
CONECT    6    7    7   36
CONECT    7    8   37
CONECT    8    9    9   28
CONECT    9   10   25
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   14   38
CONECT   14   15   22   39
CONECT   15   16   40   41
CONECT   16   17   42   43
CONECT   17   18   44   45
CONECT   18   19   19
CONECT   19   20   21
CONECT   20   46   47
CONECT   21   48   49
CONECT   22   23   23   24
CONECT   24   50
CONECT   25   26   26   51
CONECT   26   27   52
CONECT   27   28   28   53
END

HMDB0250848
     RDKit          3D
Dansyl-L-arginine
 53 54  0  0  0  0  0  0  0  0999 V2000
   -3.4651   -3.4121    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317   -2.1801    1.3728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7929   -2.1004    2.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443   -1.0577    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940    0.1692    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738    1.2888    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750    1.2182   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039    0.0347   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950   -0.0007   -2.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064    1.4150   -2.9804 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.2717    0.9728   -4.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472    1.8443   -3.8779 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553    2.7133   -2.1250 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824    2.4752   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458    2.8539   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532    2.1502    0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    0.6624    0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658   -0.0144    1.8903 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   -1.0918    2.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376   -1.5894    2.1929 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4688   -1.8504    3.4046 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    3.1414   -2.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488    3.7753   -3.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159    3.0523   -1.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528   -1.2068   -2.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313   -2.3258   -1.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8778   -2.2702   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399   -1.0888   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520   -4.2531    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666   -3.4221   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5264   -3.5769    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8014   -2.0002    3.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299   -1.1951    3.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651   -2.9815    3.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9843    0.2603    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814    2.2362    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805    2.0712   -1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735    3.4922   -1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    1.3846   -1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992    2.5324    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352    3.9607    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839    2.2853    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700    2.5161    1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923    0.5106    1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306    0.1590   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7328   -1.8139    1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2345   -1.7060    2.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2612   -1.4515    4.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219   -2.8009    3.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1472    3.8533   -1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319   -1.2402   -3.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852   -3.2348   -1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112   -3.1643   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 14 22  1  0
 22 23  2  0
 22 24  1  0
  9 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  4  1  0
 28  8  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₂₅N₅O₄S

Average Molecular Weight

407.49

Monoisotopic Molecular Weight

407.162725479

IUPAC Name

5-[(diaminomethylidene)amino]-2-[5-(dimethylamino)naphthalene-1-sulfonamido]pentanoic acid

Traditional Name

5-[(diaminomethylidene)amino]-2-[5-(dimethylamino)naphthalene-1-sulfonamido]pentanoic acid

CAS Registry Number

Not Available

SMILES

CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NC(CCCN=C(N)N)C(O)=O

InChI Identifier

InChI=1S/C18H25N5O4S/c1-23(2)15-9-3-7-13-12(15)6-4-10-16(13)28(26,27)22-14(17(24)25)8-5-11-21-18(19)20/h3-4,6-7,9-10,14,22H,5,8,11H2,1-2H3,(H,24,25)(H4,19,20,21)

InChI Key

HRBPBWKDJGGGCX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalene sulfonic acids and derivatives

Direct Parent

1-naphthalene sulfonic acids and derivatives

Alternative Parents

Substituents

1-naphthalene sulfonic acid or derivatives
Naphthalene sulfonamide
1-naphthalene sulfonamide
Alpha-amino acid or derivatives
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Amino acid or derivatives
Guanidine
Amino acid
Tertiary amine
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organopnictogen compound
Amine
Organosulfur compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	-0.1	ALOGPS
logP	-0.66	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.15	ChemAxon
pKa (Strongest Basic)	11.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.11 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	107.7 m³·mol⁻¹	ChemAxon
Polarizability	42.55 Å³	ChemAxon
Number of Rings	2	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]+	187.032	30932474
DeepCCS	[M-H]-	184.674	30932474
DeepCCS	[M-2H]-	218.826	30932474
DeepCCS	[M+Na]+	194.054	30932474
AllCCS	[M+H]+	194.3	32859911
AllCCS	[M+H-H2O]+	192.0	32859911
AllCCS	[M+NH4]+	196.4	32859911
AllCCS	[M+Na]+	197.1	32859911
AllCCS	[M-H]-	190.2	32859911
AllCCS	[M+Na-2H]-	190.9	32859911
AllCCS	[M+HCOO]-	191.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.4578 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.88 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	523.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	207.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	120.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	180.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	62.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	289.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	327.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	794.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	634.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	101.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	802.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	189.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	265.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	645.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	612.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	218.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dansyl-L-arginine	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NC(CCCN=C(N)N)C(O)=O	5007.8	Standard polar	33892256
Dansyl-L-arginine	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NC(CCCN=C(N)N)C(O)=O	3394.2	Standard non polar	33892256
Dansyl-L-arginine	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NC(CCCN=C(N)N)C(O)=O	3909.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dansyl-L-arginine,2TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=CC=C12	3631.4	Semi standard non polar	33892256
Dansyl-L-arginine,2TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=CC=C12	3385.5	Standard non polar	33892256
Dansyl-L-arginine,2TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=CC=C12	5995.2	Standard polar	33892256
Dansyl-L-arginine,2TMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	3498.9	Semi standard non polar	33892256
Dansyl-L-arginine,2TMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	3475.1	Standard non polar	33892256
Dansyl-L-arginine,2TMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	6233.0	Standard polar	33892256
Dansyl-L-arginine,2TMS,isomer #3	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)C=CC=C12	3840.1	Semi standard non polar	33892256
Dansyl-L-arginine,2TMS,isomer #3	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)C=CC=C12	3364.6	Standard non polar	33892256
Dansyl-L-arginine,2TMS,isomer #3	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)C=CC=C12	5855.5	Standard polar	33892256
Dansyl-L-arginine,2TMS,isomer #4	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=CC=C12	3658.5	Semi standard non polar	33892256
Dansyl-L-arginine,2TMS,isomer #4	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=CC=C12	3468.9	Standard non polar	33892256
Dansyl-L-arginine,2TMS,isomer #4	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=CC=C12	6084.0	Standard polar	33892256
Dansyl-L-arginine,2TMS,isomer #5	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=CC=C12	3656.6	Semi standard non polar	33892256
Dansyl-L-arginine,2TMS,isomer #5	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=CC=C12	3545.0	Standard non polar	33892256
Dansyl-L-arginine,2TMS,isomer #5	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=CC=C12	6071.5	Standard polar	33892256
Dansyl-L-arginine,3TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=CC=C12	3715.8	Semi standard non polar	33892256
Dansyl-L-arginine,3TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=CC=C12	3367.2	Standard non polar	33892256
Dansyl-L-arginine,3TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=CC=C12	5319.2	Standard polar	33892256
Dansyl-L-arginine,3TMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	3550.6	Semi standard non polar	33892256
Dansyl-L-arginine,3TMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	3541.7	Standard non polar	33892256
Dansyl-L-arginine,3TMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	5761.9	Standard polar	33892256
Dansyl-L-arginine,3TMS,isomer #3	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=CC=C12	3561.6	Semi standard non polar	33892256
Dansyl-L-arginine,3TMS,isomer #3	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=CC=C12	3562.3	Standard non polar	33892256
Dansyl-L-arginine,3TMS,isomer #3	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=CC=C12	5685.1	Standard polar	33892256
Dansyl-L-arginine,3TMS,isomer #4	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=CC=C12	3699.1	Semi standard non polar	33892256
Dansyl-L-arginine,3TMS,isomer #4	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=CC=C12	3498.2	Standard non polar	33892256
Dansyl-L-arginine,3TMS,isomer #4	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=CC=C12	5474.8	Standard polar	33892256
Dansyl-L-arginine,3TMS,isomer #5	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=CC=C12	3629.0	Semi standard non polar	33892256
Dansyl-L-arginine,3TMS,isomer #5	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=CC=C12	3565.2	Standard non polar	33892256
Dansyl-L-arginine,3TMS,isomer #5	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=CC=C12	5250.4	Standard polar	33892256
Dansyl-L-arginine,3TMS,isomer #6	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=CC=C12	3562.2	Semi standard non polar	33892256
Dansyl-L-arginine,3TMS,isomer #6	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=CC=C12	3672.6	Standard non polar	33892256
Dansyl-L-arginine,3TMS,isomer #6	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=CC=C12	5808.1	Standard polar	33892256
Dansyl-L-arginine,4TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	3637.6	Semi standard non polar	33892256
Dansyl-L-arginine,4TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	3562.1	Standard non polar	33892256
Dansyl-L-arginine,4TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	5059.4	Standard polar	33892256
Dansyl-L-arginine,4TMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=CC=C12	3559.7	Semi standard non polar	33892256
Dansyl-L-arginine,4TMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=CC=C12	3575.6	Standard non polar	33892256
Dansyl-L-arginine,4TMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=CC=C12	4784.1	Standard polar	33892256
Dansyl-L-arginine,4TMS,isomer #3	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	3525.1	Semi standard non polar	33892256
Dansyl-L-arginine,4TMS,isomer #3	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	3741.9	Standard non polar	33892256
Dansyl-L-arginine,4TMS,isomer #3	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	5515.3	Standard polar	33892256
Dansyl-L-arginine,4TMS,isomer #4	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=CC=C12	3576.4	Semi standard non polar	33892256
Dansyl-L-arginine,4TMS,isomer #4	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=CC=C12	3719.0	Standard non polar	33892256
Dansyl-L-arginine,4TMS,isomer #4	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=CC=C12	4972.6	Standard polar	33892256
Dansyl-L-arginine,4TMS,isomer #5	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=CC=C12	3593.8	Semi standard non polar	33892256
Dansyl-L-arginine,4TMS,isomer #5	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=CC=C12	3767.8	Standard non polar	33892256
Dansyl-L-arginine,4TMS,isomer #5	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=CC=C12	4717.4	Standard polar	33892256
Dansyl-L-arginine,5TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	3557.6	Semi standard non polar	33892256
Dansyl-L-arginine,5TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	3790.1	Standard non polar	33892256
Dansyl-L-arginine,5TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4631.9	Standard polar	33892256
Dansyl-L-arginine,5TMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=CC=C12	3567.5	Semi standard non polar	33892256
Dansyl-L-arginine,5TMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=CC=C12	3790.9	Standard non polar	33892256
Dansyl-L-arginine,5TMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=CC=C12	4310.0	Standard polar	33892256
Dansyl-L-arginine,5TMS,isomer #3	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=CC=C12	3614.2	Semi standard non polar	33892256
Dansyl-L-arginine,5TMS,isomer #3	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=CC=C12	3940.8	Standard non polar	33892256
Dansyl-L-arginine,5TMS,isomer #3	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C=CC=C12	4547.2	Standard polar	33892256
Dansyl-L-arginine,6TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	3611.7	Semi standard non polar	33892256
Dansyl-L-arginine,6TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4009.3	Standard non polar	33892256
Dansyl-L-arginine,6TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4242.3	Standard polar	33892256
Dansyl-L-arginine,2TBDMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=CC=C12	4102.5	Semi standard non polar	33892256
Dansyl-L-arginine,2TBDMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=CC=C12	3848.8	Standard non polar	33892256
Dansyl-L-arginine,2TBDMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=CC=C12	5854.4	Standard polar	33892256
Dansyl-L-arginine,2TBDMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	3986.5	Semi standard non polar	33892256
Dansyl-L-arginine,2TBDMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	3933.4	Standard non polar	33892256
Dansyl-L-arginine,2TBDMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N)N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	6097.8	Standard polar	33892256
Dansyl-L-arginine,2TBDMS,isomer #3	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O)C=CC=C12	4262.6	Semi standard non polar	33892256
Dansyl-L-arginine,2TBDMS,isomer #3	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O)C=CC=C12	3841.2	Standard non polar	33892256
Dansyl-L-arginine,2TBDMS,isomer #3	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O)C=CC=C12	5508.3	Standard polar	33892256
Dansyl-L-arginine,2TBDMS,isomer #4	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=CC=C12	4083.5	Semi standard non polar	33892256
Dansyl-L-arginine,2TBDMS,isomer #4	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=CC=C12	3913.6	Standard non polar	33892256
Dansyl-L-arginine,2TBDMS,isomer #4	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=CC=C12	5942.0	Standard polar	33892256
Dansyl-L-arginine,2TBDMS,isomer #5	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=CC=C12	4123.2	Semi standard non polar	33892256
Dansyl-L-arginine,2TBDMS,isomer #5	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=CC=C12	3958.6	Standard non polar	33892256
Dansyl-L-arginine,2TBDMS,isomer #5	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=CC=C12	5893.5	Standard polar	33892256
Dansyl-L-arginine,3TBDMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=CC=C12	4348.4	Semi standard non polar	33892256
Dansyl-L-arginine,3TBDMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=CC=C12	4066.4	Standard non polar	33892256
Dansyl-L-arginine,3TBDMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=CC=C12	5097.1	Standard polar	33892256
Dansyl-L-arginine,3TBDMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	4183.4	Semi standard non polar	33892256
Dansyl-L-arginine,3TBDMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	4226.4	Standard non polar	33892256
Dansyl-L-arginine,3TBDMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	5664.4	Standard polar	33892256
Dansyl-L-arginine,3TBDMS,isomer #3	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=CC=C12	4213.9	Semi standard non polar	33892256
Dansyl-L-arginine,3TBDMS,isomer #3	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=CC=C12	4198.6	Standard non polar	33892256
Dansyl-L-arginine,3TBDMS,isomer #3	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=CC=C12	5590.7	Standard polar	33892256
Dansyl-L-arginine,3TBDMS,isomer #4	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=CC=C12	4302.4	Semi standard non polar	33892256
Dansyl-L-arginine,3TBDMS,isomer #4	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=CC=C12	4189.1	Standard non polar	33892256
Dansyl-L-arginine,3TBDMS,isomer #4	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=CC=C12	5231.1	Standard polar	33892256
Dansyl-L-arginine,3TBDMS,isomer #5	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=CC=C12	4288.4	Semi standard non polar	33892256
Dansyl-L-arginine,3TBDMS,isomer #5	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=CC=C12	4206.0	Standard non polar	33892256
Dansyl-L-arginine,3TBDMS,isomer #5	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=CC=C12	5029.2	Standard polar	33892256
Dansyl-L-arginine,3TBDMS,isomer #6	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=CC=C12	4234.6	Semi standard non polar	33892256
Dansyl-L-arginine,3TBDMS,isomer #6	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=CC=C12	4312.9	Standard non polar	33892256
Dansyl-L-arginine,3TBDMS,isomer #6	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=CC=C12	5678.3	Standard polar	33892256
Dansyl-L-arginine,4TBDMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	4403.4	Semi standard non polar	33892256
Dansyl-L-arginine,4TBDMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	4491.2	Standard non polar	33892256
Dansyl-L-arginine,4TBDMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	4959.8	Standard polar	33892256
Dansyl-L-arginine,4TBDMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=CC=C12	4350.9	Semi standard non polar	33892256
Dansyl-L-arginine,4TBDMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=CC=C12	4447.4	Standard non polar	33892256
Dansyl-L-arginine,4TBDMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=CC=C12	4723.8	Standard polar	33892256
Dansyl-L-arginine,4TBDMS,isomer #3	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	4327.5	Semi standard non polar	33892256
Dansyl-L-arginine,4TBDMS,isomer #3	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	4610.1	Standard non polar	33892256
Dansyl-L-arginine,4TBDMS,isomer #3	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	5491.1	Standard polar	33892256
Dansyl-L-arginine,4TBDMS,isomer #4	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=CC=C12	4402.9	Semi standard non polar	33892256
Dansyl-L-arginine,4TBDMS,isomer #4	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=CC=C12	4604.4	Standard non polar	33892256
Dansyl-L-arginine,4TBDMS,isomer #4	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C=CC=C12	4889.0	Standard polar	33892256
Dansyl-L-arginine,4TBDMS,isomer #5	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=CC=C12	4432.8	Semi standard non polar	33892256
Dansyl-L-arginine,4TBDMS,isomer #5	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=CC=C12	4570.2	Standard non polar	33892256
Dansyl-L-arginine,4TBDMS,isomer #5	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=CC=C12	4665.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dansyl-L-arginine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9527000000-0e4a30af7ef6f0052138	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dansyl-L-arginine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dansyl-L-arginine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dansyl-L-arginine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dansyl-L-arginine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dansyl-L-arginine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dansyl-L-arginine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dansyl-L-arginine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dansyl-L-arginine 10V, Positive-QTOF	splash10-0a4i-0104900000-e691dd767bb6b9e25d81	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dansyl-L-arginine 20V, Positive-QTOF	splash10-00di-0900000000-913b6be1e15ce9e97059	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dansyl-L-arginine 40V, Positive-QTOF	splash10-0r6u-2900000000-52c6a95b5d2feb40e32c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dansyl-L-arginine 10V, Negative-QTOF	splash10-0a4i-0001900000-1da9a4ef69c4a737b312	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dansyl-L-arginine 20V, Negative-QTOF	splash10-03di-0219100000-45658e20e31a49e613bd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dansyl-L-arginine 40V, Negative-QTOF	splash10-014l-2229000000-f5872399a82377321fd2	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

107051

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

119895

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 Dansyl-L-arginine (HMDB0250848)

MOL for HMDB0250848 (Dansyl-L-arginine)

3D MOL for HMDB0250848 (Dansyl-L-arginine)

3D SDF for HMDB0250848 (Dansyl-L-arginine)

3D-SDF for HMDB0250848 (Dansyl-L-arginine)

PDB for HMDB0250848 (Dansyl-L-arginine)

3D PDB for HMDB0250848 (Dansyl-L-arginine)

SMILES for HMDB0250848 (Dansyl-L-arginine)

INCHI for HMDB0250848 (Dansyl-L-arginine)

Structure for HMDB0250848 (Dansyl-L-arginine)

3D Structure for HMDB0250848 (Dansyl-L-arginine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra