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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:39:05 UTC

Update Date

2021-09-26 22:52:16 UTC

HMDB ID

HMDB0244495

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(N-Acetylmethionyl)dopamine

Description

N-(N-Acetylmethionyl)dopamine, also known as dec-ta-870 or dethoxycarbonylated ta 870, belongs to the class of organic compounds known as methionine and derivatives. Methionine and derivatives are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on N-(N-Acetylmethionyl)dopamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(n-acetylmethionyl)dopamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(N-Acetylmethionyl)dopamine 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

HMDB0244495
     RDKit          3D
N-(N-Acetylmethionyl)dopamine
 44 44  0  0  0  0  0  0  0  0999 V2000
   -5.0439   -3.4044   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756   -1.6747   -0.8316 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5403   -0.6596    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028   -0.5639   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202    0.2430    0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331    1.5645    0.9420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988    2.3659    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062    3.7718    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8686    1.9517   -1.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9416   -0.0718    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -0.9371    1.7037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730    0.5904    0.0603 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266    0.1630    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    1.0653   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7354    0.3828   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293   -0.3101   -1.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953   -1.0255   -1.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0923   -1.0447   -0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3163   -1.7659   -0.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7449   -0.3822    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5285   -0.4031    1.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292    0.3455    0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3659   -3.4704    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8928   -4.0829   -0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4357   -3.6602   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3988   -1.2938    1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9509    0.2980    0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351   -1.5952   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810   -0.2034   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034   -0.2808    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462    1.9920    1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2562    4.4921   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9174    3.9349   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350    3.9745    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397    1.3226   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908    0.1183    1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171   -0.9137   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0794    1.3083   -1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885    2.0205    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001   -0.2522   -2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6159   -1.5534   -2.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5986   -2.2722   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161   -0.9542    1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446    0.8700    1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
M  END


  Mrv1652309102123392D          

 22 22  0  0  0  0            999 V2000
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    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
    2.1434   -5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244495

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCC(NC(C)=O)C(=O)NCCC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O4S/c1-10(18)17-12(6-8-22-2)15(21)16-7-5-11-3-4-13(19)14(20)9-11/h3-4,9,12,19-20H,5-8H2,1-2H3,(H,16,21)(H,17,18)

> <INCHI_KEY>
QCDZESBHHYRZDC-UHFFFAOYSA-N

> <FORMULA>
C15H22N2O4S

> <MOLECULAR_WEIGHT>
326.41

> <EXACT_MASS>
326.13002837

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.83712173947566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-acetamido-4-(methylsulfanyl)butanamide

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
0.7143007976666675

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.480569226536424

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.28664383676201

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7634786480969193

> <JCHEM_POLAR_SURFACE_AREA>
98.66000000000001

> <JCHEM_REFRACTIVITY>
87.0781

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-acetamido-4-(methylsulfanyl)butanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244495
     RDKit          3D
N-(N-Acetylmethionyl)dopamine
 44 44  0  0  0  0  0  0  0  0999 V2000
   -5.0439   -3.4044   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756   -1.6747   -0.8316 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5403   -0.6596    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028   -0.5639   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202    0.2430    0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331    1.5645    0.9420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988    2.3659    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062    3.7718    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8686    1.9517   -1.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9416   -0.0718    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -0.9371    1.7037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730    0.5904    0.0603 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266    0.1630    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    1.0653   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7354    0.3828   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293   -0.3101   -1.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953   -1.0255   -1.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0923   -1.0447   -0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3163   -1.7659   -0.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7449   -0.3822    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5285   -0.4031    1.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292    0.3455    0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3659   -3.4704    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8928   -4.0829   -0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4357   -3.6602   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3988   -1.2938    1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9509    0.2980    0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351   -1.5952   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810   -0.2034   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034   -0.2808    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462    1.9920    1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2562    4.4921   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9174    3.9349   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350    3.9745    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397    1.3226   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908    0.1183    1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171   -0.9137   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0794    1.3083   -1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885    2.0205    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001   -0.2522   -2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6159   -1.5534   -2.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5986   -2.2722   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161   -0.9542    1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446    0.8700    1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       8.002  -7.700   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       4.001 -10.010   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      10.669  -9.240   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      18.672 -12.320   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      18.672  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18                                                            
CONECT   22   17                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0244495
HETATM    1  C1  UNL     1      -5.044  -3.404  -0.696  1.00  0.00           C  
HETATM    2  S1  UNL     1      -5.576  -1.675  -0.832  1.00  0.00           S  
HETATM    3  C2  UNL     1      -4.540  -0.660   0.261  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.103  -0.564  -0.313  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.320   0.243   0.694  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.733   1.565   0.942  1.00  0.00           N  
HETATM    7  C5  UNL     1      -3.499   2.366   0.059  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.906   3.772   0.437  1.00  0.00           C  
HETATM    9  O1  UNL     1      -3.869   1.952  -1.067  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.942  -0.072   0.850  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.553  -0.937   1.704  1.00  0.00           O  
HETATM   12  N2  UNL     1       0.073   0.590   0.060  1.00  0.00           N  
HETATM   13  C8  UNL     1       1.427   0.163   0.246  1.00  0.00           C  
HETATM   14  C9  UNL     1       2.420   1.065  -0.450  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.735   0.383  -0.391  1.00  0.00           C  
HETATM   16  C11 UNL     1       4.129  -0.310  -1.546  1.00  0.00           C  
HETATM   17  C12 UNL     1       5.295  -1.025  -1.586  1.00  0.00           C  
HETATM   18  C13 UNL     1       6.092  -1.045  -0.445  1.00  0.00           C  
HETATM   19  O3  UNL     1       7.316  -1.766  -0.442  1.00  0.00           O  
HETATM   20  C14 UNL     1       5.745  -0.382   0.702  1.00  0.00           C  
HETATM   21  O4  UNL     1       6.529  -0.403   1.834  1.00  0.00           O  
HETATM   22  C15 UNL     1       4.529   0.345   0.705  1.00  0.00           C  
HETATM   23  H1  UNL     1      -4.366  -3.470   0.196  1.00  0.00           H  
HETATM   24  H2  UNL     1      -5.893  -4.083  -0.532  1.00  0.00           H  
HETATM   25  H3  UNL     1      -4.436  -3.660  -1.571  1.00  0.00           H  
HETATM   26  H4  UNL     1      -4.399  -1.294   1.182  1.00  0.00           H  
HETATM   27  H5  UNL     1      -4.951   0.298   0.493  1.00  0.00           H  
HETATM   28  H6  UNL     1      -2.735  -1.595  -0.256  1.00  0.00           H  
HETATM   29  H7  UNL     1      -3.081  -0.203  -1.332  1.00  0.00           H  
HETATM   30  H8  UNL     1      -2.803  -0.281   1.711  1.00  0.00           H  
HETATM   31  H9  UNL     1      -2.446   1.992   1.868  1.00  0.00           H  
HETATM   32  H10 UNL     1      -3.256   4.492  -0.115  1.00  0.00           H  
HETATM   33  H11 UNL     1      -4.917   3.935  -0.035  1.00  0.00           H  
HETATM   34  H12 UNL     1      -3.835   3.975   1.481  1.00  0.00           H  
HETATM   35  H13 UNL     1      -0.240   1.323  -0.601  1.00  0.00           H  
HETATM   36  H14 UNL     1       1.691   0.118   1.353  1.00  0.00           H  
HETATM   37  H15 UNL     1       1.517  -0.914  -0.102  1.00  0.00           H  
HETATM   38  H16 UNL     1       2.079   1.308  -1.465  1.00  0.00           H  
HETATM   39  H17 UNL     1       2.488   2.021   0.131  1.00  0.00           H  
HETATM   40  H18 UNL     1       3.500  -0.252  -2.403  1.00  0.00           H  
HETATM   41  H19 UNL     1       5.616  -1.553  -2.474  1.00  0.00           H  
HETATM   42  H20 UNL     1       7.599  -2.272  -1.255  1.00  0.00           H  
HETATM   43  H21 UNL     1       7.416  -0.954   1.803  1.00  0.00           H  
HETATM   44  H22 UNL     1       4.245   0.870   1.588  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   10   30
CONECT    6    7   31
CONECT    7    8    9    9
CONECT    8   32   33   34
CONECT   10   11   11   12
CONECT   12   13   35
CONECT   13   14   36   37
CONECT   14   15   38   39
CONECT   15   16   16   22
CONECT   16   17   40
CONECT   17   18   18   41
CONECT   18   19   20
CONECT   19   42
CONECT   20   21   22   22
CONECT   21   43
CONECT   22   44
END

HMDB0244495
     RDKit          3D
N-(N-Acetylmethionyl)dopamine
 44 44  0  0  0  0  0  0  0  0999 V2000
   -5.0439   -3.4044   -0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756   -1.6747   -0.8316 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5403   -0.6596    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028   -0.5639   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202    0.2430    0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331    1.5645    0.9420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988    2.3659    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062    3.7718    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8686    1.9517   -1.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9416   -0.0718    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -0.9371    1.7037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730    0.5904    0.0603 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266    0.1630    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    1.0653   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7354    0.3828   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293   -0.3101   -1.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953   -1.0255   -1.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0923   -1.0447   -0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3163   -1.7659   -0.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7449   -0.3822    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5285   -0.4031    1.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292    0.3455    0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3659   -3.4704    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8928   -4.0829   -0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4357   -3.6602   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3988   -1.2938    1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9509    0.2980    0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351   -1.5952   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810   -0.2034   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034   -0.2808    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462    1.9920    1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2562    4.4921   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9174    3.9349   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350    3.9745    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397    1.3226   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908    0.1183    1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171   -0.9137   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0794    1.3083   -1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885    2.0205    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001   -0.2522   -2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6159   -1.5534   -2.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5986   -2.2722   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161   -0.9542    1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446    0.8700    1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[2-(3,4-Dihydroxyphenyl)ethyl]-2-[(1-hydroxyethylidene)amino]-4-(methylsulfanyl)butanimidate	HMDB
N-[2-(3,4-Dihydroxyphenyl)ethyl]-2-[(1-hydroxyethylidene)amino]-4-(methylsulphanyl)butanimidate	HMDB
N-[2-(3,4-Dihydroxyphenyl)ethyl]-2-[(1-hydroxyethylidene)amino]-4-(methylsulphanyl)butanimidic acid	HMDB
N-(N-Acetylmethionyl)dopamine, (S)-isomer	HMDB
DEC-ta-870	HMDB
Dethoxycarbonylated ta 870	HMDB

Chemical Formula

C₁₅H₂₂N₂O₄S

Average Molecular Weight

326.41

Monoisotopic Molecular Weight

326.13002837

IUPAC Name

N-[2-(3,4-dihydroxyphenyl)ethyl]-2-acetamido-4-(methylsulfanyl)butanamide

Traditional Name

N-[2-(3,4-dihydroxyphenyl)ethyl]-2-acetamido-4-(methylsulfanyl)butanamide

CAS Registry Number

Not Available

SMILES

CSCCC(NC(C)=O)C(=O)NCCC1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C15H22N2O4S/c1-10(18)17-12(6-8-22-2)15(21)16-7-5-11-3-4-13(19)14(20)9-11/h3-4,9,12,19-20H,5-8H2,1-2H3,(H,16,21)(H,17,18)

InChI Key

QCDZESBHHYRZDC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methionine and derivatives. Methionine and derivatives are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Methionine and derivatives

Alternative Parents

Substituents

Methionine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-acyldopamine
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty acyl
Fatty amide
Benzenoid
N-acyl-amine
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Dialkylthioether
Sulfenyl compound
Thioether
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.78	ALOGPS
logP	0.71	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9.29	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	98.66 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	87.08 m³·mol⁻¹	ChemAxon
Polarizability	34.84 Å³	ChemAxon
Number of Rings	1	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]+	182.443	30932474
DeepCCS	[M-H]-	180.085	30932474
DeepCCS	[M-2H]-	212.971	30932474
DeepCCS	[M+Na]+	188.536	30932474
AllCCS	[M+H]+	176.0	32859911
AllCCS	[M+H-H2O]+	173.2	32859911
AllCCS	[M+NH4]+	178.5	32859911
AllCCS	[M+Na]+	179.3	32859911
AllCCS	[M-H]-	175.2	32859911
AllCCS	[M+Na-2H]-	175.7	32859911
AllCCS	[M+HCOO]-	176.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.595 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.72 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1551.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	191.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	125.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	135.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	88.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	385.9 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	432.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	134.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	817.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	389.9 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	1135.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	246.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	279.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	278.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	302.1 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	63.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(N-Acetylmethionyl)dopamine	CSCCC(NC(C)=O)C(=O)NCCC1=CC(O)=C(O)C=C1	3998.5	Standard polar	33892256
N-(N-Acetylmethionyl)dopamine	CSCCC(NC(C)=O)C(=O)NCCC1=CC(O)=C(O)C=C1	2741.4	Standard non polar	33892256
N-(N-Acetylmethionyl)dopamine	CSCCC(NC(C)=O)C(=O)NCCC1=CC(O)=C(O)C=C1	3032.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(N-Acetylmethionyl)dopamine,3TMS,isomer #1	CSCCC(C(=O)NCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N(C(C)=O)[Si](C)(C)C	2829.4	Semi standard non polar	33892256
N-(N-Acetylmethionyl)dopamine,3TMS,isomer #1	CSCCC(C(=O)NCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N(C(C)=O)[Si](C)(C)C	2818.9	Standard non polar	33892256
N-(N-Acetylmethionyl)dopamine,3TMS,isomer #1	CSCCC(C(=O)NCCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N(C(C)=O)[Si](C)(C)C	3253.2	Standard polar	33892256
N-(N-Acetylmethionyl)dopamine,3TMS,isomer #2	CSCCC(NC(C)=O)C(=O)N(CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	2869.7	Semi standard non polar	33892256
N-(N-Acetylmethionyl)dopamine,3TMS,isomer #2	CSCCC(NC(C)=O)C(=O)N(CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	2808.5	Standard non polar	33892256
N-(N-Acetylmethionyl)dopamine,3TMS,isomer #2	CSCCC(NC(C)=O)C(=O)N(CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C	3284.2	Standard polar	33892256
N-(N-Acetylmethionyl)dopamine,3TMS,isomer #3	CSCCC(C(=O)N(CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	2761.2	Semi standard non polar	33892256
N-(N-Acetylmethionyl)dopamine,3TMS,isomer #3	CSCCC(C(=O)N(CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	2923.5	Standard non polar	33892256
N-(N-Acetylmethionyl)dopamine,3TMS,isomer #3	CSCCC(C(=O)N(CCC1=CC=C(O)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	3410.0	Standard polar	33892256
N-(N-Acetylmethionyl)dopamine,3TMS,isomer #4	CSCCC(C(=O)N(CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	2790.8	Semi standard non polar	33892256
N-(N-Acetylmethionyl)dopamine,3TMS,isomer #4	CSCCC(C(=O)N(CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	2909.7	Standard non polar	33892256
N-(N-Acetylmethionyl)dopamine,3TMS,isomer #4	CSCCC(C(=O)N(CCC1=CC=C(O[Si](C)(C)C)C(O)=C1)[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	3350.4	Standard polar	33892256
N-(N-Acetylmethionyl)dopamine,4TMS,isomer #1	CSCCC(C(=O)N(CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	2871.1	Semi standard non polar	33892256
N-(N-Acetylmethionyl)dopamine,4TMS,isomer #1	CSCCC(C(=O)N(CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	2909.5	Standard non polar	33892256
N-(N-Acetylmethionyl)dopamine,4TMS,isomer #1	CSCCC(C(=O)N(CCC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	3038.4	Standard polar	33892256
N-(N-Acetylmethionyl)dopamine,3TBDMS,isomer #1	CSCCC(C(=O)NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N(C(C)=O)[Si](C)(C)C(C)(C)C	3524.9	Semi standard non polar	33892256
N-(N-Acetylmethionyl)dopamine,3TBDMS,isomer #1	CSCCC(C(=O)NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N(C(C)=O)[Si](C)(C)C(C)(C)C	3399.8	Standard non polar	33892256
N-(N-Acetylmethionyl)dopamine,3TBDMS,isomer #1	CSCCC(C(=O)NCCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)N(C(C)=O)[Si](C)(C)C(C)(C)C	3474.1	Standard polar	33892256
N-(N-Acetylmethionyl)dopamine,3TBDMS,isomer #2	CSCCC(NC(C)=O)C(=O)N(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3632.3	Semi standard non polar	33892256
N-(N-Acetylmethionyl)dopamine,3TBDMS,isomer #2	CSCCC(NC(C)=O)C(=O)N(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3396.5	Standard non polar	33892256
N-(N-Acetylmethionyl)dopamine,3TBDMS,isomer #2	CSCCC(NC(C)=O)C(=O)N(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	3495.0	Standard polar	33892256
N-(N-Acetylmethionyl)dopamine,3TBDMS,isomer #3	CSCCC(C(=O)N(CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	3506.8	Semi standard non polar	33892256
N-(N-Acetylmethionyl)dopamine,3TBDMS,isomer #3	CSCCC(C(=O)N(CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	3519.2	Standard non polar	33892256
N-(N-Acetylmethionyl)dopamine,3TBDMS,isomer #3	CSCCC(C(=O)N(CCC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	3583.9	Standard polar	33892256
N-(N-Acetylmethionyl)dopamine,3TBDMS,isomer #4	CSCCC(C(=O)N(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	3539.6	Semi standard non polar	33892256
N-(N-Acetylmethionyl)dopamine,3TBDMS,isomer #4	CSCCC(C(=O)N(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	3510.9	Standard non polar	33892256
N-(N-Acetylmethionyl)dopamine,3TBDMS,isomer #4	CSCCC(C(=O)N(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	3533.0	Standard polar	33892256
N-(N-Acetylmethionyl)dopamine,4TBDMS,isomer #1	CSCCC(C(=O)N(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	3774.3	Semi standard non polar	33892256
N-(N-Acetylmethionyl)dopamine,4TBDMS,isomer #1	CSCCC(C(=O)N(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	3619.9	Standard non polar	33892256
N-(N-Acetylmethionyl)dopamine,4TBDMS,isomer #1	CSCCC(C(=O)N(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	3382.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-Acetylmethionyl)dopamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01p5-6920000000-9aa3717e82f019866672	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-Acetylmethionyl)dopamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-Acetylmethionyl)dopamine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-Acetylmethionyl)dopamine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-Acetylmethionyl)dopamine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-Acetylmethionyl)dopamine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-Acetylmethionyl)dopamine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-Acetylmethionyl)dopamine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-Acetylmethionyl)dopamine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-Acetylmethionyl)dopamine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-Acetylmethionyl)dopamine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-Acetylmethionyl)dopamine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-Acetylmethionyl)dopamine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-Acetylmethionyl)dopamine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-Acetylmethionyl)dopamine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-Acetylmethionyl)dopamine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-Acetylmethionyl)dopamine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-Acetylmethionyl)dopamine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-Acetylmethionyl)dopamine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-Acetylmethionyl)dopamine GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-Acetylmethionyl)dopamine GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-Acetylmethionyl)dopamine GC-MS (TBDMS_2_6) - 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 - N-(N-Acetylmethionyl)dopamine 10V, Positive-QTOF	splash10-004i-0159000000-d56484f8b8eb76c9a682	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(N-Acetylmethionyl)dopamine 20V, Positive-QTOF	splash10-000i-1690000000-2bf6668bb23d2a824e60	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(N-Acetylmethionyl)dopamine 40V, Positive-QTOF	splash10-03dr-5900000000-5970eee90ca9cf36f96b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(N-Acetylmethionyl)dopamine 10V, Negative-QTOF	splash10-004i-0009000000-223d4b2ff6c5dab97046	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(N-Acetylmethionyl)dopamine 20V, Negative-QTOF	splash10-0002-9320000000-e09570d5f4c76293980a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(N-Acetylmethionyl)dopamine 40V, Negative-QTOF	splash10-0002-9600000000-34220b8c2f2cde60d0fa	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

2299732

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3035510

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 N-(N-Acetylmethionyl)dopamine (HMDB0244495)

MOL for HMDB0244495 (N-(N-Acetylmethionyl)dopamine)

3D MOL for HMDB0244495 (N-(N-Acetylmethionyl)dopamine)

3D SDF for HMDB0244495 (N-(N-Acetylmethionyl)dopamine)

3D-SDF for HMDB0244495 (N-(N-Acetylmethionyl)dopamine)

PDB for HMDB0244495 (N-(N-Acetylmethionyl)dopamine)

3D PDB for HMDB0244495 (N-(N-Acetylmethionyl)dopamine)

SMILES for HMDB0244495 (N-(N-Acetylmethionyl)dopamine)

INCHI for HMDB0244495 (N-(N-Acetylmethionyl)dopamine)

Structure for HMDB0244495 (N-(N-Acetylmethionyl)dopamine)

3D Structure for HMDB0244495 (N-(N-Acetylmethionyl)dopamine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra