Hmdb loader

Showing metabocard for 1-Methylspermidine (HMDB0243947)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:09:23 UTC
Update Date2021-09-26 22:51:20 UTC
HMDB IDHMDB0243947
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Methylspermidine
Description1-Methylspermidine, also known as alpha-mespd, belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. Based on a literature review very few articles have been published on 1-Methylspermidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-methylspermidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Methylspermidine 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0243947 (1-Methylspermidine)


  Mrv1652309102123092D          

 11 10  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    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
  3  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
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0243947 (1-Methylspermidine)

HMDB0243947
     RDKit          3D
1-Methylspermidine
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.3952    1.1060    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5402    0.0257   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4903    0.1471   -1.4580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180    0.0551    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644   -1.0385   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038   -1.1890    0.2647 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413   -0.0897   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682   -0.4027    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258    0.7493   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    0.5981    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1176   -0.5797   -0.4369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8723    2.0885    0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3514    1.1879    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4796    0.8444    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449   -0.9716    0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578    0.5773   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846   -0.8150   -1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470    1.0647    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898   -0.1426    1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538   -0.8717   -1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845   -2.0023    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491   -2.0981   -0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8199    0.1097   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110    0.7921    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313   -1.3541   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344   -0.5552    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500    0.9226   -1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211    1.6541    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7136    0.5511    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1005    1.4992   -0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389   -0.4513   -1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5674   -1.4114   -0.1358 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
M  END
Download

3D SDF for HMDB0243947 (1-Methylspermidine)


  Mrv1652309102123092D          

 11 10  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    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
  3  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
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243947

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(N)CCNCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C8H21N3/c1-8(10)4-7-11-6-3-2-5-9/h8,11H,2-7,9-10H2,1H3

> <INCHI_KEY>
PZSFTBARUSGJTA-UHFFFAOYSA-N

> <FORMULA>
C8H21N3

> <MOLECULAR_WEIGHT>
159.277

> <EXACT_MASS>
159.173547688

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
20.71377319935393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-aminobutyl)(4-aminobutyl)amine

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
-0.7329889153333333

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
10.726758540712783

> <JCHEM_POLAR_SURFACE_AREA>
64.07

> <JCHEM_REFRACTIVITY>
49.3872

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-aminobutyl)(4-aminobutyl)amine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0243947 (1-Methylspermidine)

HMDB0243947
     RDKit          3D
1-Methylspermidine
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.3952    1.1060    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5402    0.0257   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4903    0.1471   -1.4580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180    0.0551    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644   -1.0385   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038   -1.1890    0.2647 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413   -0.0897   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682   -0.4027    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258    0.7493   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    0.5981    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1176   -0.5797   -0.4369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8723    2.0885    0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3514    1.1879    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4796    0.8444    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449   -0.9716    0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578    0.5773   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846   -0.8150   -1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470    1.0647    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898   -0.1426    1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538   -0.8717   -1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845   -2.0023    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491   -2.0981   -0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8199    0.1097   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110    0.7921    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313   -1.3541   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344   -0.5552    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500    0.9226   -1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211    1.6541    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7136    0.5511    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1005    1.4992   -0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389   -0.4513   -1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5674   -1.4114   -0.1358 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
M  END
Download

PDB for HMDB0243947 (1-Methylspermidine)

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       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       9.597   4.001   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      16.266   4.771   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       5.596   6.311   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    2                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
Download

3D PDB for HMDB0243947 (1-Methylspermidine)

COMPND    HMDB0243947
HETATM    1  C1  UNL     1      -4.395   1.106   0.616  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.540   0.026  -0.017  1.00  0.00           C  
HETATM    3  N1  UNL     1      -3.490   0.147  -1.458  1.00  0.00           N  
HETATM    4  C3  UNL     1      -2.118   0.055   0.561  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.364  -1.039  -0.124  1.00  0.00           C  
HETATM    6  N2  UNL     1       0.004  -1.189   0.265  1.00  0.00           N  
HETATM    7  C5  UNL     1       0.841  -0.090  -0.151  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.268  -0.403   0.288  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.126   0.749  -0.155  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.580   0.598   0.190  1.00  0.00           C  
HETATM   11  N3  UNL     1       5.118  -0.580  -0.437  1.00  0.00           N  
HETATM   12  H1  UNL     1      -3.872   2.089   0.588  1.00  0.00           H  
HETATM   13  H2  UNL     1      -5.351   1.188   0.105  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.480   0.844   1.688  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.945  -0.972   0.249  1.00  0.00           H  
HETATM   16  H5  UNL     1      -4.358   0.577  -1.823  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.385  -0.815  -1.858  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.747   1.065   0.392  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.190  -0.143   1.663  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.454  -0.872  -1.224  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.884  -2.002   0.143  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.349  -2.098  -0.093  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.820   0.110  -1.231  1.00  0.00           H  
HETATM   24  H13 UNL     1       0.511   0.792   0.461  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.531  -1.354  -0.220  1.00  0.00           H  
HETATM   26  H15 UNL     1       2.334  -0.555   1.368  1.00  0.00           H  
HETATM   27  H16 UNL     1       2.950   0.923  -1.223  1.00  0.00           H  
HETATM   28  H17 UNL     1       2.721   1.654   0.383  1.00  0.00           H  
HETATM   29  H18 UNL     1       4.714   0.551   1.308  1.00  0.00           H  
HETATM   30  H19 UNL     1       5.101   1.499  -0.201  1.00  0.00           H  
HETATM   31  H20 UNL     1       5.039  -0.451  -1.472  1.00  0.00           H  
HETATM   32  H21 UNL     1       4.567  -1.411  -0.136  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   15
CONECT    3   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   31   32
END
Download

SMILES for HMDB0243947 (1-Methylspermidine)

CC(N)CCNCCCCN
Download

INCHI for HMDB0243947 (1-Methylspermidine)

InChI=1S/C8H21N3/c1-8(10)4-7-11-6-3-2-5-9/h8,11H,2-7,9-10H2,1H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Methylspermidine trihydrochlorideMeSH
alpha-MeSPDMeSH
alpha-MethylspermidineMeSH
Chemical FormulaC8H21N3
Average Molecular Weight159.277
Monoisotopic Molecular Weight159.173547688
IUPAC Name(3-aminobutyl)(4-aminobutyl)amine
Traditional Name(3-aminobutyl)(4-aminobutyl)amine
CAS Registry NumberNot Available
SMILES
CC(N)CCNCCCCN
InChI Identifier
InChI=1S/C8H21N3/c1-8(10)4-7-11-6-3-2-5-9/h8,11H,2-7,9-10H2,1H3
InChI KeyPZSFTBARUSGJTA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentDialkylamines
Alternative Parents
Substituents
  • Secondary aliphatic amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.06ALOGPS
logP-0.73ChemAxon
logS-0.91ALOGPS
pKa (Strongest Basic)10.73ChemAxon
Physiological Charge3ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area64.07 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.39 m³·mol⁻¹ChemAxon
Polarizability20.71 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+138.0430932474
DeepCCS[M-H]-135.14730932474
DeepCCS[M-2H]-171.67330932474
DeepCCS[M+Na]+147.10730932474
AllCCS[M+H]+138.032859911
AllCCS[M+H-H2O]+134.332859911
AllCCS[M+NH4]+141.532859911
AllCCS[M+Na]+142.532859911
AllCCS[M-H]-139.232859911
AllCCS[M+Na-2H]-141.332859911
AllCCS[M+HCOO]-143.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-MethylspermidineCC(N)CCNCCCCN2073.7Standard polar33892256
1-MethylspermidineCC(N)CCNCCCCN1359.0Standard non polar33892256
1-MethylspermidineCC(N)CCNCCCCN1332.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Methylspermidine,1TMS,isomer #1CC(CCNCCCCN)N[Si](C)(C)C1622.2Semi standard non polar33892256
1-Methylspermidine,1TMS,isomer #1CC(CCNCCCCN)N[Si](C)(C)C1679.0Standard non polar33892256
1-Methylspermidine,1TMS,isomer #1CC(CCNCCCCN)N[Si](C)(C)C2512.6Standard polar33892256
1-Methylspermidine,1TMS,isomer #2CC(N)CCNCCCCN[Si](C)(C)C1643.3Semi standard non polar33892256
1-Methylspermidine,1TMS,isomer #2CC(N)CCNCCCCN[Si](C)(C)C1693.8Standard non polar33892256
1-Methylspermidine,1TMS,isomer #2CC(N)CCNCCCCN[Si](C)(C)C2578.4Standard polar33892256
1-Methylspermidine,1TMS,isomer #3CC(N)CCN(CCCCN)[Si](C)(C)C1598.6Semi standard non polar33892256
1-Methylspermidine,1TMS,isomer #3CC(N)CCN(CCCCN)[Si](C)(C)C1647.6Standard non polar33892256
1-Methylspermidine,1TMS,isomer #3CC(N)CCN(CCCCN)[Si](C)(C)C2934.7Standard polar33892256
1-Methylspermidine,2TMS,isomer #1CC(CCNCCCCN[Si](C)(C)C)N[Si](C)(C)C1797.5Semi standard non polar33892256
1-Methylspermidine,2TMS,isomer #1CC(CCNCCCCN[Si](C)(C)C)N[Si](C)(C)C1912.1Standard non polar33892256
1-Methylspermidine,2TMS,isomer #1CC(CCNCCCCN[Si](C)(C)C)N[Si](C)(C)C2001.3Standard polar33892256
1-Methylspermidine,2TMS,isomer #2CC(CCN(CCCCN)[Si](C)(C)C)N[Si](C)(C)C1763.1Semi standard non polar33892256
1-Methylspermidine,2TMS,isomer #2CC(CCN(CCCCN)[Si](C)(C)C)N[Si](C)(C)C1850.7Standard non polar33892256
1-Methylspermidine,2TMS,isomer #2CC(CCN(CCCCN)[Si](C)(C)C)N[Si](C)(C)C2342.6Standard polar33892256
1-Methylspermidine,2TMS,isomer #3CC(CCNCCCCN)N([Si](C)(C)C)[Si](C)(C)C1831.5Semi standard non polar33892256
1-Methylspermidine,2TMS,isomer #3CC(CCNCCCCN)N([Si](C)(C)C)[Si](C)(C)C1900.5Standard non polar33892256
1-Methylspermidine,2TMS,isomer #3CC(CCNCCCCN)N([Si](C)(C)C)[Si](C)(C)C2422.8Standard polar33892256
1-Methylspermidine,2TMS,isomer #4CC(N)CCN(CCCCN[Si](C)(C)C)[Si](C)(C)C1748.8Semi standard non polar33892256
1-Methylspermidine,2TMS,isomer #4CC(N)CCN(CCCCN[Si](C)(C)C)[Si](C)(C)C1875.4Standard non polar33892256
1-Methylspermidine,2TMS,isomer #4CC(N)CCN(CCCCN[Si](C)(C)C)[Si](C)(C)C2407.0Standard polar33892256
1-Methylspermidine,2TMS,isomer #5CC(N)CCNCCCCN([Si](C)(C)C)[Si](C)(C)C1837.0Semi standard non polar33892256
1-Methylspermidine,2TMS,isomer #5CC(N)CCNCCCCN([Si](C)(C)C)[Si](C)(C)C1937.2Standard non polar33892256
1-Methylspermidine,2TMS,isomer #5CC(N)CCNCCCCN([Si](C)(C)C)[Si](C)(C)C2493.2Standard polar33892256
1-Methylspermidine,3TMS,isomer #1CC(CCN(CCCCN[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C1861.6Semi standard non polar33892256
1-Methylspermidine,3TMS,isomer #1CC(CCN(CCCCN[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C2053.8Standard non polar33892256
1-Methylspermidine,3TMS,isomer #1CC(CCN(CCCCN[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C1965.9Standard polar33892256
1-Methylspermidine,3TMS,isomer #2CC(CCNCCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C1962.0Semi standard non polar33892256
1-Methylspermidine,3TMS,isomer #2CC(CCNCCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C2076.8Standard non polar33892256
1-Methylspermidine,3TMS,isomer #2CC(CCNCCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C1954.0Standard polar33892256
1-Methylspermidine,3TMS,isomer #3CC(CCNCCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1952.6Semi standard non polar33892256
1-Methylspermidine,3TMS,isomer #3CC(CCNCCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2082.0Standard non polar33892256
1-Methylspermidine,3TMS,isomer #3CC(CCNCCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1968.3Standard polar33892256
1-Methylspermidine,3TMS,isomer #4CC(CCN(CCCCN)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1975.1Semi standard non polar33892256
1-Methylspermidine,3TMS,isomer #4CC(CCN(CCCCN)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2053.6Standard non polar33892256
1-Methylspermidine,3TMS,isomer #4CC(CCN(CCCCN)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2271.0Standard polar33892256
1-Methylspermidine,3TMS,isomer #5CC(N)CCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1975.8Semi standard non polar33892256
1-Methylspermidine,3TMS,isomer #5CC(N)CCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2111.7Standard non polar33892256
1-Methylspermidine,3TMS,isomer #5CC(N)CCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2324.8Standard polar33892256
1-Methylspermidine,4TMS,isomer #1CC(CCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C2076.4Semi standard non polar33892256
1-Methylspermidine,4TMS,isomer #1CC(CCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C2202.3Standard non polar33892256
1-Methylspermidine,4TMS,isomer #1CC(CCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C1952.0Standard polar33892256
1-Methylspermidine,4TMS,isomer #2CC(CCN(CCCCN[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2047.7Semi standard non polar33892256
1-Methylspermidine,4TMS,isomer #2CC(CCN(CCCCN[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2191.9Standard non polar33892256
1-Methylspermidine,4TMS,isomer #2CC(CCN(CCCCN[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1953.0Standard polar33892256
1-Methylspermidine,4TMS,isomer #3CC(CCNCCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2154.4Semi standard non polar33892256
1-Methylspermidine,4TMS,isomer #3CC(CCNCCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2215.0Standard non polar33892256
1-Methylspermidine,4TMS,isomer #3CC(CCNCCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1922.5Standard polar33892256
1-Methylspermidine,5TMS,isomer #1CC(CCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2297.6Semi standard non polar33892256
1-Methylspermidine,5TMS,isomer #1CC(CCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2322.0Standard non polar33892256
1-Methylspermidine,5TMS,isomer #1CC(CCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1925.0Standard polar33892256
1-Methylspermidine,1TBDMS,isomer #1CC(CCNCCCCN)N[Si](C)(C)C(C)(C)C1855.9Semi standard non polar33892256
1-Methylspermidine,1TBDMS,isomer #1CC(CCNCCCCN)N[Si](C)(C)C(C)(C)C1857.2Standard non polar33892256
1-Methylspermidine,1TBDMS,isomer #1CC(CCNCCCCN)N[Si](C)(C)C(C)(C)C2538.2Standard polar33892256
1-Methylspermidine,1TBDMS,isomer #2CC(N)CCNCCCCN[Si](C)(C)C(C)(C)C1860.5Semi standard non polar33892256
1-Methylspermidine,1TBDMS,isomer #2CC(N)CCNCCCCN[Si](C)(C)C(C)(C)C1898.9Standard non polar33892256
1-Methylspermidine,1TBDMS,isomer #2CC(N)CCNCCCCN[Si](C)(C)C(C)(C)C2610.5Standard polar33892256
1-Methylspermidine,1TBDMS,isomer #3CC(N)CCN(CCCCN)[Si](C)(C)C(C)(C)C1842.7Semi standard non polar33892256
1-Methylspermidine,1TBDMS,isomer #3CC(N)CCN(CCCCN)[Si](C)(C)C(C)(C)C1862.9Standard non polar33892256
1-Methylspermidine,1TBDMS,isomer #3CC(N)CCN(CCCCN)[Si](C)(C)C(C)(C)C2988.4Standard polar33892256
1-Methylspermidine,2TBDMS,isomer #1CC(CCNCCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2249.1Semi standard non polar33892256
1-Methylspermidine,2TBDMS,isomer #1CC(CCNCCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2274.9Standard non polar33892256
1-Methylspermidine,2TBDMS,isomer #1CC(CCNCCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2169.5Standard polar33892256
1-Methylspermidine,2TBDMS,isomer #2CC(CCN(CCCCN)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2232.9Semi standard non polar33892256
1-Methylspermidine,2TBDMS,isomer #2CC(CCN(CCCCN)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2264.6Standard non polar33892256
1-Methylspermidine,2TBDMS,isomer #2CC(CCN(CCCCN)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2402.2Standard polar33892256
1-Methylspermidine,2TBDMS,isomer #3CC(CCNCCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2280.8Semi standard non polar33892256
1-Methylspermidine,2TBDMS,isomer #3CC(CCNCCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2273.7Standard non polar33892256
1-Methylspermidine,2TBDMS,isomer #3CC(CCNCCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2415.7Standard polar33892256
1-Methylspermidine,2TBDMS,isomer #4CC(N)CCN(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2218.2Semi standard non polar33892256
1-Methylspermidine,2TBDMS,isomer #4CC(N)CCN(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2304.1Standard non polar33892256
1-Methylspermidine,2TBDMS,isomer #4CC(N)CCN(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2449.7Standard polar33892256
1-Methylspermidine,2TBDMS,isomer #5CC(N)CCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2277.7Semi standard non polar33892256
1-Methylspermidine,2TBDMS,isomer #5CC(N)CCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2318.7Standard non polar33892256
1-Methylspermidine,2TBDMS,isomer #5CC(N)CCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2476.2Standard polar33892256
1-Methylspermidine,3TBDMS,isomer #1CC(CCN(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2574.1Semi standard non polar33892256
1-Methylspermidine,3TBDMS,isomer #1CC(CCN(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2604.4Standard non polar33892256
1-Methylspermidine,3TBDMS,isomer #1CC(CCN(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2293.8Standard polar33892256
1-Methylspermidine,3TBDMS,isomer #2CC(CCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2668.2Semi standard non polar33892256
1-Methylspermidine,3TBDMS,isomer #2CC(CCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2622.8Standard non polar33892256
1-Methylspermidine,3TBDMS,isomer #2CC(CCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2257.9Standard polar33892256
1-Methylspermidine,3TBDMS,isomer #3CC(CCNCCCCN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2666.2Semi standard non polar33892256
1-Methylspermidine,3TBDMS,isomer #3CC(CCNCCCCN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2627.3Standard non polar33892256
1-Methylspermidine,3TBDMS,isomer #3CC(CCNCCCCN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2255.7Standard polar33892256
1-Methylspermidine,3TBDMS,isomer #4CC(CCN(CCCCN)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2637.5Semi standard non polar33892256
1-Methylspermidine,3TBDMS,isomer #4CC(CCN(CCCCN)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2594.8Standard non polar33892256
1-Methylspermidine,3TBDMS,isomer #4CC(CCN(CCCCN)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2434.8Standard polar33892256
1-Methylspermidine,3TBDMS,isomer #5CC(N)CCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2623.2Semi standard non polar33892256
1-Methylspermidine,3TBDMS,isomer #5CC(N)CCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2659.8Standard non polar33892256
1-Methylspermidine,3TBDMS,isomer #5CC(N)CCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2477.0Standard polar33892256
1-Methylspermidine,4TBDMS,isomer #1CC(CCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2976.3Semi standard non polar33892256
1-Methylspermidine,4TBDMS,isomer #1CC(CCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2855.0Standard non polar33892256
1-Methylspermidine,4TBDMS,isomer #1CC(CCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2373.9Standard polar33892256
1-Methylspermidine,4TBDMS,isomer #2CC(CCN(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2972.1Semi standard non polar33892256
1-Methylspermidine,4TBDMS,isomer #2CC(CCN(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2865.9Standard non polar33892256
1-Methylspermidine,4TBDMS,isomer #2CC(CCN(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2365.6Standard polar33892256
1-Methylspermidine,4TBDMS,isomer #3CC(CCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3008.0Semi standard non polar33892256
1-Methylspermidine,4TBDMS,isomer #3CC(CCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2894.4Standard non polar33892256
1-Methylspermidine,4TBDMS,isomer #3CC(CCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2313.7Standard polar33892256
1-Methylspermidine,5TBDMS,isomer #1CC(CCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3329.1Semi standard non polar33892256
1-Methylspermidine,5TBDMS,isomer #1CC(CCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3093.4Standard non polar33892256
1-Methylspermidine,5TBDMS,isomer #1CC(CCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2426.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methylspermidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-d0eb4b17a3ae6d1f60892021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methylspermidine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylspermidine 10V, Positive-QTOFsplash10-03di-1900000000-ee6e2b789822220c33762021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylspermidine 20V, Positive-QTOFsplash10-05fr-9200000000-4dd5517c4eddcb7138aa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylspermidine 40V, Positive-QTOFsplash10-05fu-9000000000-b9ff5ce76d3335d3f2cf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylspermidine 10V, Negative-QTOFsplash10-0a4i-0900000000-906372c86eba039a1a112021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylspermidine 20V, Negative-QTOFsplash10-0a4i-1900000000-7de2c6ad29062aa089f42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylspermidine 40V, Negative-QTOFsplash10-0006-9100000000-9e62553ab487f6c5fc502021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID116695
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound132108
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]