Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:19:40 UTC

Update Date

2021-09-26 23:09:11 UTC

HMDB ID

HMDB0254853

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dansylamidohexamethylamine

Description

Dansylamidohexamethylamine, also known as monodansylhexamethylenediamine, 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 very few articles have been published on Dansylamidohexamethylamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dansylamidohexamethylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dansylamidohexamethylamine 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

HMDB0254853
     RDKit          3D
Dansylamidohexamethylamine
 51 52  0  0  0  0  0  0  0  0999 V2000
   -6.0256    1.1440   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6627    0.9818    0.2949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2919    1.8712    1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7372   -0.0068    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1078   -1.0820    1.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2370   -2.0794    1.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9147   -1.9902    1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096   -0.9242    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828   -0.8966    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092   -2.2013    0.6087 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.0385   -2.3810    2.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4519   -3.4860   -0.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147   -1.7042    0.1845 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8827   -0.5551    0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848   -0.1333    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541    0.2272   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    0.6751   -1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970   -0.4126   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1609    0.1712   -1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4002    1.3243   -0.4415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7838    0.1657   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826    1.1617   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927    1.1260   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077    0.0721    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9913    2.2110   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4056    0.5338   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0796    0.7810   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5043    2.8582    0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5953    2.0185    2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2083    1.3744    1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1603   -1.1056    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159   -2.9234    2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1949   -2.7509    1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351   -1.4171   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914    0.2915    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079   -0.8718    2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282   -1.0177    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5434    0.7242    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208   -0.6854   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7059    1.0835   -1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8891    0.9496   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9789    1.5365   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097   -1.3024   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8194   -0.6704    0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9723   -0.5792   -1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523    0.4633   -2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2483    1.1907    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9028    2.1515   -0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371    0.2110   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292    1.9762   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035    1.9015   -0.8297 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  1  0
 19 20  1  0
  9 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24  4  1  0
 24  8  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
M  END


  Mrv1652309112116192D          

 24 25  0  0  0  0            999 V2000
   -2.1434   -0.4125    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
   -1.4289    0.8250    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 N   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  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254853

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C18H27N3O2S/c1-21(2)17-11-7-10-16-15(17)9-8-12-18(16)24(22,23)20-14-6-4-3-5-13-19/h7-12,20H,3-6,13-14,19H2,1-2H3

> <INCHI_KEY>
MDDJCYLRROTRCO-UHFFFAOYSA-N

> <FORMULA>
C18H27N3O2S

> <MOLECULAR_WEIGHT>
349.49

> <EXACT_MASS>
349.182398295

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.014962802392894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(6-aminohexyl)-5-(dimethylamino)naphthalene-1-sulfonamide

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
1.9543240847093104

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.734671503038278

> <JCHEM_PKA_STRONGEST_BASIC>
10.384770258798133

> <JCHEM_POLAR_SURFACE_AREA>
75.43

> <JCHEM_REFRACTIVITY>
100.65319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
monodansylcadaverine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254853
     RDKit          3D
Dansylamidohexamethylamine
 51 52  0  0  0  0  0  0  0  0999 V2000
   -6.0256    1.1440   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6627    0.9818    0.2949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2919    1.8712    1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7372   -0.0068    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1078   -1.0820    1.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2370   -2.0794    1.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9147   -1.9902    1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096   -0.9242    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828   -0.8966    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092   -2.2013    0.6087 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.0385   -2.3810    2.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4519   -3.4860   -0.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147   -1.7042    0.1845 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8827   -0.5551    0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848   -0.1333    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541    0.2272   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    0.6751   -1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970   -0.4126   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1609    0.1712   -1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4002    1.3243   -0.4415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7838    0.1657   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826    1.1617   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927    1.1260   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077    0.0721    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9913    2.2110   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4056    0.5338   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0796    0.7810   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5043    2.8582    0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5953    2.0185    2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2083    1.3744    1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1603   -1.1056    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159   -2.9234    2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1949   -2.7509    1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351   -1.4171   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914    0.2915    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079   -0.8718    2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282   -1.0177    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5434    0.7242    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208   -0.6854   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7059    1.0835   -1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8891    0.9496   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9789    1.5365   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097   -1.3024   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8194   -0.6704    0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9723   -0.5792   -1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523    0.4633   -2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2483    1.1907    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9028    2.1515   -0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371    0.2110   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292    1.9762   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035    1.9015   -0.8297 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  1  0
 19 20  1  0
  9 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24  4  1  0
 24  8  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  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      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -2.667   0.000   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0       4.001  -0.770   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0       3.231  -2.104   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.771   0.564   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       5.335  -1.540   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      14.670  -0.770   0.000  0.00  0.00           N+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                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0254853
HETATM    1  C1  UNL     1      -6.026   1.144  -1.096  1.00  0.00           C  
HETATM    2  N1  UNL     1      -5.663   0.982   0.295  1.00  0.00           N  
HETATM    3  C2  UNL     1      -6.292   1.871   1.253  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.737  -0.007   0.655  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.108  -1.082   1.433  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.237  -2.079   1.796  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.915  -1.990   1.352  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.510  -0.924   0.572  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.183  -0.897   0.162  1.00  0.00           C  
HETATM   10  S1  UNL     1      -0.109  -2.201   0.609  1.00  0.00           S  
HETATM   11  O1  UNL     1      -0.038  -2.381   2.121  1.00  0.00           O  
HETATM   12  O2  UNL     1      -0.452  -3.486  -0.079  1.00  0.00           O  
HETATM   13  N2  UNL     1       1.515  -1.704   0.185  1.00  0.00           N  
HETATM   14  C9  UNL     1       1.883  -0.555   0.965  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.285  -0.133   0.585  1.00  0.00           C  
HETATM   16  C11 UNL     1       3.354   0.227  -0.873  1.00  0.00           C  
HETATM   17  C12 UNL     1       4.787   0.675  -1.180  1.00  0.00           C  
HETATM   18  C13 UNL     1       5.797  -0.413  -0.899  1.00  0.00           C  
HETATM   19  C14 UNL     1       7.161   0.171  -1.253  1.00  0.00           C  
HETATM   20  N3  UNL     1       7.400   1.324  -0.442  1.00  0.00           N  
HETATM   21  C15 UNL     1      -0.784   0.166  -0.621  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.683   1.162  -0.975  1.00  0.00           C  
HETATM   23  C17 UNL     1      -2.993   1.126  -0.564  1.00  0.00           C  
HETATM   24  C18 UNL     1      -3.408   0.072   0.216  1.00  0.00           C  
HETATM   25  H1  UNL     1      -5.991   2.211  -1.415  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.406   0.534  -1.780  1.00  0.00           H  
HETATM   27  H3  UNL     1      -7.080   0.781  -1.270  1.00  0.00           H  
HETATM   28  H4  UNL     1      -6.504   2.858   0.807  1.00  0.00           H  
HETATM   29  H5  UNL     1      -5.595   2.019   2.097  1.00  0.00           H  
HETATM   30  H6  UNL     1      -7.208   1.374   1.656  1.00  0.00           H  
HETATM   31  H7  UNL     1      -6.160  -1.106   1.757  1.00  0.00           H  
HETATM   32  H8  UNL     1      -4.516  -2.923   2.403  1.00  0.00           H  
HETATM   33  H9  UNL     1      -2.195  -2.751   1.602  1.00  0.00           H  
HETATM   34  H10 UNL     1       1.435  -1.417  -0.820  1.00  0.00           H  
HETATM   35  H11 UNL     1       1.191   0.292   0.956  1.00  0.00           H  
HETATM   36  H12 UNL     1       1.908  -0.872   2.075  1.00  0.00           H  
HETATM   37  H13 UNL     1       3.928  -1.018   0.818  1.00  0.00           H  
HETATM   38  H14 UNL     1       3.543   0.724   1.232  1.00  0.00           H  
HETATM   39  H15 UNL     1       3.121  -0.685  -1.491  1.00  0.00           H  
HETATM   40  H16 UNL     1       2.706   1.083  -1.126  1.00  0.00           H  
HETATM   41  H17 UNL     1       4.889   0.950  -2.241  1.00  0.00           H  
HETATM   42  H18 UNL     1       4.979   1.537  -0.499  1.00  0.00           H  
HETATM   43  H19 UNL     1       5.610  -1.302  -1.501  1.00  0.00           H  
HETATM   44  H20 UNL     1       5.819  -0.670   0.199  1.00  0.00           H  
HETATM   45  H21 UNL     1       7.972  -0.579  -1.129  1.00  0.00           H  
HETATM   46  H22 UNL     1       7.152   0.463  -2.306  1.00  0.00           H  
HETATM   47  H23 UNL     1       7.248   1.191   0.564  1.00  0.00           H  
HETATM   48  H24 UNL     1       6.903   2.152  -0.782  1.00  0.00           H  
HETATM   49  H25 UNL     1       0.237   0.211  -1.001  1.00  0.00           H  
HETATM   50  H26 UNL     1      -1.329   1.976  -1.589  1.00  0.00           H  
HETATM   51  H27 UNL     1      -3.703   1.901  -0.830  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    4
CONECT    3   28   29   30
CONECT    4    5    5   24
CONECT    5    6   31
CONECT    6    7    7   32
CONECT    7    8   33
CONECT    8    9    9   24
CONECT    9   10   21
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   14   34
CONECT   14   15   35   36
CONECT   15   16   37   38
CONECT   16   17   39   40
CONECT   17   18   41   42
CONECT   18   19   43   44
CONECT   19   20   45   46
CONECT   20   47   48
CONECT   21   22   22   49
CONECT   22   23   50
CONECT   23   24   24   51
END

HMDB0254853
     RDKit          3D
Dansylamidohexamethylamine
 51 52  0  0  0  0  0  0  0  0999 V2000
   -6.0256    1.1440   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6627    0.9818    0.2949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2919    1.8712    1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7372   -0.0068    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1078   -1.0820    1.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2370   -2.0794    1.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9147   -1.9902    1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096   -0.9242    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828   -0.8966    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092   -2.2013    0.6087 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.0385   -2.3810    2.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4519   -3.4860   -0.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147   -1.7042    0.1845 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8827   -0.5551    0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848   -0.1333    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541    0.2272   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    0.6751   -1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970   -0.4126   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1609    0.1712   -1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4002    1.3243   -0.4415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7838    0.1657   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826    1.1617   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927    1.1260   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077    0.0721    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9913    2.2110   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4056    0.5338   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0796    0.7810   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5043    2.8582    0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5953    2.0185    2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2083    1.3744    1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1603   -1.1056    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159   -2.9234    2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1949   -2.7509    1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351   -1.4171   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914    0.2915    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079   -0.8718    2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282   -1.0177    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5434    0.7242    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208   -0.6854   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7059    1.0835   -1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8891    0.9496   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9789    1.5365   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097   -1.3024   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8194   -0.6704    0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9723   -0.5792   -1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523    0.4633   -2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2483    1.1907    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9028    2.1515   -0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371    0.2110   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292    1.9762   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035    1.9015   -0.8297 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  1  0
 19 20  1  0
  9 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24  4  1  0
 24  8  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Monodansylhexamethylenediamine	MeSH

Chemical Formula

C₁₈H₂₇N₃O₂S

Average Molecular Weight

349.49

Monoisotopic Molecular Weight

349.182398295

IUPAC Name

N-(6-aminohexyl)-5-(dimethylamino)naphthalene-1-sulfonamide

Traditional Name

monodansylcadaverine

CAS Registry Number

Not Available

SMILES

CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCCCN

InChI Identifier

InChI=1S/C18H27N3O2S/c1-21(2)17-11-7-10-16-15(17)9-8-12-18(16)24(22,23)20-14-6-4-3-5-13-19/h7-12,20H,3-6,13-14,19H2,1-2H3

InChI Key

MDDJCYLRROTRCO-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
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Tertiary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Primary amine
Organosulfur compound
Organonitrogen compound
Primary aliphatic amine
Amine
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

sulfonamide (CHEBI:52007 )
aminonaphthalene (CHEBI:52007 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.35	ALOGPS
logP	1.95	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.73	ChemAxon
pKa (Strongest Basic)	10.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.43 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	100.65 m³·mol⁻¹	ChemAxon
Polarizability	40.01 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]+	174.895	30932474
DeepCCS	[M-H]-	172.499	30932474
DeepCCS	[M-2H]-	205.627	30932474
DeepCCS	[M+Na]+	180.943	30932474
AllCCS	[M+H]+	183.9	32859911
AllCCS	[M+H-H2O]+	181.2	32859911
AllCCS	[M+NH4]+	186.3	32859911
AllCCS	[M+Na]+	187.0	32859911
AllCCS	[M-H]-	181.4	32859911
AllCCS	[M+Na-2H]-	182.0	32859911
AllCCS	[M+HCOO]-	182.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dansylamidohexamethylamine	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCCCN	4397.0	Standard polar	33892256
Dansylamidohexamethylamine	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCCCN	3184.3	Standard non polar	33892256
Dansylamidohexamethylamine	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCCCN	3107.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dansylamidohexamethylamine,1TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)NCCCCCCN[Si](C)(C)C)C=CC=C12	3102.8	Semi standard non polar	33892256
Dansylamidohexamethylamine,1TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)NCCCCCCN[Si](C)(C)C)C=CC=C12	3025.9	Standard non polar	33892256
Dansylamidohexamethylamine,1TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)NCCCCCCN[Si](C)(C)C)C=CC=C12	4111.1	Standard polar	33892256
Dansylamidohexamethylamine,1TMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)N(CCCCCCN)[Si](C)(C)C)C=CC=C12	3013.6	Semi standard non polar	33892256
Dansylamidohexamethylamine,1TMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)N(CCCCCCN)[Si](C)(C)C)C=CC=C12	3068.1	Standard non polar	33892256
Dansylamidohexamethylamine,1TMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)N(CCCCCCN)[Si](C)(C)C)C=CC=C12	4429.5	Standard polar	33892256
Dansylamidohexamethylamine,2TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(CCCCCCN[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	3053.0	Semi standard non polar	33892256
Dansylamidohexamethylamine,2TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(CCCCCCN[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	3189.1	Standard non polar	33892256
Dansylamidohexamethylamine,2TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(CCCCCCN[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	3922.9	Standard polar	33892256
Dansylamidohexamethylamine,2TMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)NCCCCCCN([Si](C)(C)C)[Si](C)(C)C)C=CC=C12	3200.5	Semi standard non polar	33892256
Dansylamidohexamethylamine,2TMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)NCCCCCCN([Si](C)(C)C)[Si](C)(C)C)C=CC=C12	3243.3	Standard non polar	33892256
Dansylamidohexamethylamine,2TMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)NCCCCCCN([Si](C)(C)C)[Si](C)(C)C)C=CC=C12	3906.8	Standard polar	33892256
Dansylamidohexamethylamine,3TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	3193.0	Semi standard non polar	33892256
Dansylamidohexamethylamine,3TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	3379.9	Standard non polar	33892256
Dansylamidohexamethylamine,3TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	3786.2	Standard polar	33892256
Dansylamidohexamethylamine,1TBDMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)NCCCCCCN[Si](C)(C)C(C)(C)C)C=CC=C12	3330.6	Semi standard non polar	33892256
Dansylamidohexamethylamine,1TBDMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)NCCCCCCN[Si](C)(C)C(C)(C)C)C=CC=C12	3248.5	Standard non polar	33892256
Dansylamidohexamethylamine,1TBDMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)NCCCCCCN[Si](C)(C)C(C)(C)C)C=CC=C12	4087.3	Standard polar	33892256
Dansylamidohexamethylamine,1TBDMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)N(CCCCCCN)[Si](C)(C)C(C)(C)C)C=CC=C12	3241.4	Semi standard non polar	33892256
Dansylamidohexamethylamine,1TBDMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)N(CCCCCCN)[Si](C)(C)C(C)(C)C)C=CC=C12	3294.2	Standard non polar	33892256
Dansylamidohexamethylamine,1TBDMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)N(CCCCCCN)[Si](C)(C)C(C)(C)C)C=CC=C12	4377.1	Standard polar	33892256
Dansylamidohexamethylamine,2TBDMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(CCCCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	3533.9	Semi standard non polar	33892256
Dansylamidohexamethylamine,2TBDMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(CCCCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	3615.2	Standard non polar	33892256
Dansylamidohexamethylamine,2TBDMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(CCCCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	3932.6	Standard polar	33892256
Dansylamidohexamethylamine,2TBDMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)NCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	3705.5	Semi standard non polar	33892256
Dansylamidohexamethylamine,2TBDMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)NCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	3632.8	Standard non polar	33892256
Dansylamidohexamethylamine,2TBDMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)NCCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	3892.2	Standard polar	33892256
Dansylamidohexamethylamine,3TBDMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(CCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	3869.2	Semi standard non polar	33892256
Dansylamidohexamethylamine,3TBDMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(CCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	3984.9	Standard non polar	33892256
Dansylamidohexamethylamine,3TBDMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(CCCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	3857.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dansylamidohexamethylamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9332000000-b5784c15765866f62765	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dansylamidohexamethylamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Dansylamidohexamethylamine 10V, Positive-QTOF	splash10-0udi-0009000000-18c7df939ed69ed463d9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dansylamidohexamethylamine 20V, Positive-QTOF	splash10-0zn9-9714000000-11ec2111a14dfdd5ddf5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dansylamidohexamethylamine 40V, Positive-QTOF	splash10-00di-9601000000-830c22dd36e519c25af3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dansylamidohexamethylamine 10V, Negative-QTOF	splash10-0002-0009000000-45ade52e5a566fccd609	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dansylamidohexamethylamine 20V, Negative-QTOF	splash10-0002-0119000000-2efddebcc2cfb316ceb1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dansylamidohexamethylamine 40V, Negative-QTOF	splash10-03di-9542000000-189ca4f632effcd9e9b4	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

168117

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

193720

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 Dansylamidohexamethylamine (HMDB0254853)

MOL for HMDB0254853 (Dansylamidohexamethylamine)

3D MOL for HMDB0254853 (Dansylamidohexamethylamine)

3D SDF for HMDB0254853 (Dansylamidohexamethylamine)

3D-SDF for HMDB0254853 (Dansylamidohexamethylamine)

PDB for HMDB0254853 (Dansylamidohexamethylamine)

3D PDB for HMDB0254853 (Dansylamidohexamethylamine)

SMILES for HMDB0254853 (Dansylamidohexamethylamine)

INCHI for HMDB0254853 (Dansylamidohexamethylamine)

Structure for HMDB0254853 (Dansylamidohexamethylamine)

3D Structure for HMDB0254853 (Dansylamidohexamethylamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra