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Showing metabocard for 3-(Dimethylaminomethyl)indole (HMDB0035762)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:47:01 UTC
Update Date2023-02-21 17:24:54 UTC
HMDB IDHMDB0035762
Secondary Accession Numbers
  • HMDB35762
Metabolite Identification
Common Name3-(Dimethylaminomethyl)indole
Description3-(Dimethylaminomethyl)indole, also known as donaxin or (1H-indol-3-ylmethyl)dimethylamine, belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. An aminoalkylindole that is indole carrying a dimethylaminomethyl substituent at postion 3. 3-(Dimethylaminomethyl)indole has been detected, but not quantified, in several different foods, such as barley, brassicas, cereals and cereal products, common wheats, and lupines. This could make 3-(dimethylaminomethyl)indole a potential biomarker for the consumption of these foods.
Structure
Data?1677000293
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035762 (3-(Dimethylaminomethyl)indole)


  Mrv1652305261923562D          

 13 14  0  0  0  0            999 V2000
   -0.1781   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0035762 (3-(Dimethylaminomethyl)indole)

HMDB0035762
     RDKit          3D
3-(Dimethylaminomethyl)indole
 27 28  0  0  0  0  0  0  0  0999 V2000
   -3.4402   -1.0020   -0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075   -0.0762   -0.8935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7082    1.1878   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937   -0.6682   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370    0.1381   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252    1.3530   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5075    1.6967   -0.7080 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    0.7602    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512    0.6303    0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623   -0.4507    1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420   -1.4418    1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473   -1.3346    1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -0.2311    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8917   -0.7853    0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596   -2.0447   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407   -0.8179   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911    1.9594   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588    1.1063    0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9484    1.5256    0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602   -1.7186   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735   -0.7395    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170    1.9371   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589    2.5704   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1422    1.4286    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8873   -0.5605    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893   -2.2955    2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490   -2.1268    1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  5  1  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
M  END
Download

3D SDF for HMDB0035762 (3-(Dimethylaminomethyl)indole)


  Mrv1652305261923562D          

 13 14  0  0  0  0            999 V2000
   -0.1781   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035762

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)CC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3

> <INCHI_KEY>
OCDGBSUVYYVKQZ-UHFFFAOYSA-N

> <FORMULA>
C11H14N2

> <MOLECULAR_WEIGHT>
174.2423

> <EXACT_MASS>
174.115698458

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.240085262918186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1H-indol-3-yl)methyl]dimethylamine

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.0134045759999997

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.973408350193871

> <JCHEM_PKA_STRONGEST_BASIC>
8.985716789273653

> <JCHEM_POLAR_SURFACE_AREA>
19.03

> <JCHEM_REFRACTIVITY>
55.687200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gramin

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035762 (3-(Dimethylaminomethyl)indole)

HMDB0035762
     RDKit          3D
3-(Dimethylaminomethyl)indole
 27 28  0  0  0  0  0  0  0  0999 V2000
   -3.4402   -1.0020   -0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075   -0.0762   -0.8935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7082    1.1878   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937   -0.6682   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370    0.1381   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252    1.3530   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5075    1.6967   -0.7080 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522    0.7602    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512    0.6303    0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623   -0.4507    1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420   -1.4418    1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473   -1.3346    1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -0.2311    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8917   -0.7853    0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596   -2.0447   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407   -0.8179   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911    1.9594   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588    1.1063    0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9484    1.5256    0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602   -1.7186   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735   -0.7395    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170    1.9371   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589    2.5704   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1422    1.4286    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8873   -0.5605    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893   -2.2955    2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490   -2.1268    1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  5  1  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
M  END
Download

PDB for HMDB0035762 (3-(Dimethylaminomethyl)indole)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0      -0.332  -1.653   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.887   0.956   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       0.143  -0.188   0.000  0.00  0.00           N+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3   10                                                       
CONECT    6    4   11                                                       
CONECT    7    9   12                                                       
CONECT    8    9   13                                                       
CONECT    9    7    8   10                                                  
CONECT   10    5    9   11                                                  
CONECT   11    6   10   12                                                  
CONECT   12    7   11                                                       
CONECT   13    1    2    8                                                  
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0035762 (3-(Dimethylaminomethyl)indole)

COMPND    HMDB0035762
HETATM    1  C1  UNL     1      -3.440  -1.002  -0.729  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.307  -0.076  -0.893  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.708   1.188  -0.345  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.194  -0.668  -0.219  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.037   0.138  -0.290  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.225   1.353  -0.911  1.00  0.00           C  
HETATM    7  N2  UNL     1       1.507   1.697  -0.708  1.00  0.00           N  
HETATM    8  C6  UNL     1       2.152   0.760   0.015  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.451   0.630   0.488  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.862  -0.451   1.220  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.942  -1.442   1.490  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.647  -1.335   1.031  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.239  -0.231   0.288  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.892  -0.785   0.246  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.060  -2.045  -0.786  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.141  -0.818  -1.580  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.891   1.959  -1.121  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.659   1.106   0.228  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.948   1.526   0.413  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.060  -1.719  -0.549  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.474  -0.739   0.871  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.517   1.937  -1.467  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.959   2.570  -1.057  1.00  0.00           H  
HETATM   24  H11 UNL     1       4.142   1.429   0.255  1.00  0.00           H  
HETATM   25  H12 UNL     1       4.887  -0.561   1.598  1.00  0.00           H  
HETATM   26  H13 UNL     1       3.289  -2.296   2.075  1.00  0.00           H  
HETATM   27  H14 UNL     1       0.949  -2.127   1.259  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4
CONECT    3   17   18   19
CONECT    4    5   20   21
CONECT    5    6    6   13
CONECT    6    7   22
CONECT    7    8   23
CONECT    8    9    9   13
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   12   26
CONECT   12   13   13   27
END
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SMILES for HMDB0035762 (3-(Dimethylaminomethyl)indole)

CN(C)CC1=CNC2=CC=CC=C12
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INCHI for HMDB0035762 (3-(Dimethylaminomethyl)indole)

InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(1H-indol-3-Ylmethyl)dimethylamineChEBI
3-(N,N-Dimethylaminomethyl)indoleChEBI
3-[(Dimethylamino)methyl]indoleChEBI
beta-DimethylaminomethylindoleChEBI
DonaxinChEBI
DonaxineChEBI
GraminChEBI
indol-3-YlmethyldimethylamineChEBI
N,N-Dimethyl-1H-indole-3-methanamineChEBI
(1H-indol-3-yl)-N,N-DimethylmethanamineKegg
b-DimethylaminomethylindoleGenerator
Β-dimethylaminomethylindoleGenerator
(1H-indol-3-Ylmethyl)-dimethyl-amineHMDB
(indol-3-Ylmethyl)dimethylamineHMDB
1-(1H-indol-3-yl)-N,N-DimethylmethanamineHMDB
1H-indol-3-yl-N,N-DimethylmethanamineHMDB
3-((dimethylamino)Methyl)-indoleHMDB
3-Dimethylaminomethylindol (gramin)HMDB
3-[(dimethylamino)Methyl]-indoleHMDB
b-(Dimethylaminomethyl)indoleHMDB
beta -DimethylaminomethylindoleHMDB
DoranineHMDB
Indolalkylamine der.HMDB
N,N-Dimethyl-1H-indole-3-methanamine, 9ciHMDB
N,N-Dimethyl-1H-indole-3-methylamineHMDB
3-(Dimethylaminomethyl)indoleChEBI
Chemical FormulaC11H14N2
Average Molecular Weight174.2423
Monoisotopic Molecular Weight174.115698458
IUPAC Name[(1H-indol-3-yl)methyl]dimethylamine
Traditional Namegramin
CAS Registry Number87-52-5
SMILES
CN(C)CC1=CNC2=CC=CC=C12
InChI Identifier
InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3
InChI KeyOCDGBSUVYYVKQZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndoles
Direct Parent3-alkylindoles
Alternative Parents
Substituents
  • 3-alkylindole
  • Aralkylamine
  • Benzenoid
  • Substituted pyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point138 - 139 °CNot Available
Boiling Point560.92 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility481.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.405 (est)The Good Scents Company Information System
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+Not Available134.852http://allccs.zhulab.cn/database/detail?ID=AllCCS00001124
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.43 g/LALOGPS
logP2.01ALOGPS
logP2.01ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)15.97ChemAxon
pKa (Strongest Basic)8.99ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area19.03 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity55.69 m³·mol⁻¹ChemAxon
Polarizability20.24 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+139.19931661259
DarkChem[M-H]-136.95531661259
DeepCCS[M-2H]-170.13730932474
DeepCCS[M+Na]+145.67530932474
AllCCS[M+H]+136.732859911
AllCCS[M+H-H2O]+132.332859911
AllCCS[M+NH4]+140.832859911
AllCCS[M+Na]+142.032859911
AllCCS[M-H]-141.732859911
AllCCS[M+Na-2H]-142.232859911
AllCCS[M+HCOO]-142.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-(Dimethylaminomethyl)indoleCN(C)CC1=CNC2=CC=CC=C122636.5Standard polar33892256
3-(Dimethylaminomethyl)indoleCN(C)CC1=CNC2=CC=CC=C121650.4Standard non polar33892256
3-(Dimethylaminomethyl)indoleCN(C)CC1=CNC2=CC=CC=C121629.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-(Dimethylaminomethyl)indole,1TMS,isomer #1CN(C)CC1=CN([Si](C)(C)C)C2=CC=CC=C121729.3Semi standard non polar33892256
3-(Dimethylaminomethyl)indole,1TMS,isomer #1CN(C)CC1=CN([Si](C)(C)C)C2=CC=CC=C121723.3Standard non polar33892256
3-(Dimethylaminomethyl)indole,1TBDMS,isomer #1CN(C)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C121955.0Semi standard non polar33892256
3-(Dimethylaminomethyl)indole,1TBDMS,isomer #1CN(C)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C121923.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Dimethylaminomethyl)indole GC-MS (Non-derivatized) - 70eV, Positivesplash10-053r-2900000000-e16912ed7a8b64df55c82017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Dimethylaminomethyl)indole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(Dimethylaminomethyl)indole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-001i-3900000000-d1d9e746dd89f8340e662015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole Linear Ion Trap , negative-QTOFsplash10-0059-0900000000-46a2a8bc6df733c63b6e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole Linear Ion Trap , negative-QTOFsplash10-002b-0900000000-d62fe8bf9fe908b6c6572017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole LC-ESI-QQ , positive-QTOFsplash10-001i-0900000000-7ddf4cc8719b5bb024382017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole LC-ESI-QQ , positive-QTOFsplash10-001i-0900000000-8a648696af7414a85f142017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole LC-ESI-QQ , positive-QTOFsplash10-001i-0900000000-a15c86c98c024930425a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole LC-ESI-QQ , positive-QTOFsplash10-001i-1900000000-18494e76b11d09a6db0a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole LC-ESI-QQ , positive-QTOFsplash10-004i-9600000000-ad30c2cd79b87e7cf3d82017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole Linear Ion Trap , positive-QTOFsplash10-001i-0900000000-f9f2e8362c42c7d0ac112017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole Linear Ion Trap , positive-QTOFsplash10-004i-0900000000-d2c4aaf90ad86d48951e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole Linear Ion Trap , positive-QTOFsplash10-0002-0900000000-b9adc728e65f3947056c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole Linear Ion Trap , positive-QTOFsplash10-001i-0910000000-4d9be164e6468558ee0e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole 30V, Positive-QTOFsplash10-001i-2900000000-0b8ed5267aeded5f760a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole 50V, Positive-QTOFsplash10-001i-0900000000-b21eb9303021ba27c6a52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole 10V, Positive-QTOFsplash10-001i-0900000000-e913804323f5982091482021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole 10V, Positive-QTOFsplash10-001i-0900000000-cc77ee60897881ca34332021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole 10V, Positive-QTOFsplash10-001i-0900000000-edce45bfa47c9f3c7cbe2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole 10V, Positive-QTOFsplash10-001i-0900000000-93027cb8819607deda322021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole 30V, Positive-QTOFsplash10-001i-0900000000-b734096fe5125e8b81582021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole 50V, Positive-QTOFsplash10-003r-6900000000-31b1a35b9a4b0478b41d2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole 10V, Positive-QTOFsplash10-004i-0900000000-67c885f9800d6d095f142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole 20V, Positive-QTOFsplash10-003r-0900000000-414a182f24f2887b51112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole 40V, Positive-QTOFsplash10-001i-0900000000-59033a77b0437b7c7b6a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole 10V, Negative-QTOFsplash10-00di-0900000000-2f44253b46777aef2f622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole 20V, Negative-QTOFsplash10-00di-0900000000-3b82d8097f71c789b8a52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(Dimethylaminomethyl)indole 40V, Negative-QTOFsplash10-06r6-7900000000-078092839a6793aa904f2016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014498
KNApSAcK IDC00001411
Chemspider ID6625
KEGG Compound IDC08304
BioCyc IDCPD-8915
BiGG IDNot Available
Wikipedia LinkGramine
METLIN IDNot Available
PubChem Compound6890
PDB IDNot Available
ChEBI ID28948
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1540481
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .