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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 20:46:30 UTC

Update Date

2021-09-26 22:50:37 UTC

HMDB ID

HMDB0243523

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(-)-Slaframine

Description

Slaframine belongs to the class of organic compounds known as indolizidines. These are polycyclic compounds containing an indolizidine, which is a bicyclic heterocycle containing a saturated six-member ring fused to a saturated five-member ring, one of the bridging atoms being nitrogen. Based on a literature review a significant number of articles have been published on Slaframine. This compound has been identified in human blood as reported by (PMID: 31557052 ). (-)-slaframine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (-)-Slaframine 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

HMDB0243523
     RDKit          3D
(-)-Slaframine
 32 33  0  0  0  0  0  0  0  0999 V2000
    4.5895   -0.3963   -1.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3903   -0.8617   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401   -2.0617   -0.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    0.0378   -0.4297 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486   -0.3139    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374    0.4868    1.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580    0.7143    1.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679    1.0013    0.4219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364    1.2208    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8181    0.0417   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0813    0.5530   -0.7951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943   -0.6665   -1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259   -1.0425   -0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208    0.1563   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2602    0.2102   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1840   -1.2968   -1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2257    0.1939   -2.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   -1.3941    0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137    1.4601    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941   -0.0533    2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4247    1.5344    2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116   -0.2236    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365    1.5462    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1806    2.0567   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523   -0.6718    0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1630    0.4698   -1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2739    1.5258   -0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705   -1.6094   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689   -0.0567   -2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746   -1.4515   -1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237   -1.8464   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395    0.7368   -1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14  5  1  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
M  END

HMDB0243523
     RDKit          3D
(-)-Slaframine
 32 33  0  0  0  0  0  0  0  0999 V2000
    4.5895   -0.3963   -1.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3903   -0.8617   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401   -2.0617   -0.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    0.0378   -0.4297 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486   -0.3139    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374    0.4868    1.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580    0.7143    1.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679    1.0013    0.4219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364    1.2208    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8181    0.0417   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0813    0.5530   -0.7951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943   -0.6665   -1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259   -1.0425   -0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208    0.1563   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2602    0.2102   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1840   -1.2968   -1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2257    0.1939   -2.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   -1.3941    0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137    1.4601    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941   -0.0533    2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4247    1.5344    2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116   -0.2236    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365    1.5462    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1806    2.0567   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523   -0.6718    0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1630    0.4698   -1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2739    1.5258   -0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705   -1.6094   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689   -0.0567   -2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746   -1.4515   -1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237   -1.8464   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395    0.7368   -1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14  5  1  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.726   3.193   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.250   1.728   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.281   0.584   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.744   1.408   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.197  -2.073   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       5.198  -2.843   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8    5   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0258337
HETATM    1  C1  UNL     1       4.868   0.068  -0.012  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.505   0.455  -0.484  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.278   0.875  -1.643  1.00  0.00           O  
HETATM    4  O2  UNL     1       2.414   0.358   0.377  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.104   0.701   0.008  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.528   1.797   0.872  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.417   1.071   1.798  1.00  0.00           C  
HETATM    8  N1  UNL     1      -0.819  -0.135   1.128  1.00  0.00           N  
HETATM    9  C6  UNL     1      -2.170   0.029   0.656  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.689  -1.135  -0.120  1.00  0.00           C  
HETATM   11  N2  UNL     1      -3.969  -0.741  -0.702  1.00  0.00           N  
HETATM   12  C8  UNL     1      -1.709  -1.593  -1.148  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.460  -0.783  -1.219  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.131  -0.438   0.113  1.00  0.00           C  
HETATM   15  H1  UNL     1       5.661   0.615  -0.562  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.968  -1.018  -0.222  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.967   0.195   1.083  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.121   1.045  -1.046  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.087   2.497   0.259  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.274   2.389   1.400  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.299   1.680   2.081  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.073   0.770   2.753  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.310   0.944   0.046  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.819   0.155   1.556  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.905  -2.010   0.548  1.00  0.00           H  
HETATM   26  H12 UNL     1      -4.173   0.277  -0.543  1.00  0.00           H  
HETATM   27  H13 UNL     1      -4.762  -1.274  -0.327  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.474  -2.685  -1.065  1.00  0.00           H  
HETATM   29  H15 UNL     1      -2.219  -1.498  -2.151  1.00  0.00           H  
HETATM   30  H16 UNL     1      -0.626   0.123  -1.864  1.00  0.00           H  
HETATM   31  H17 UNL     1       0.302  -1.389  -1.780  1.00  0.00           H  
HETATM   32  H18 UNL     1       0.710  -1.347   0.451  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   14   18
CONECT    6    7   19   20
CONECT    7    8   21   22
CONECT    8    9   14
CONECT    9   10   23   24
CONECT   10   11   12   25
CONECT   11   26   27
CONECT   12   13   28   29
CONECT   13   14   30   31
CONECT   14   32
END

HMDB0243523
     RDKit          3D
(-)-Slaframine
 32 33  0  0  0  0  0  0  0  0999 V2000
    4.5895   -0.3963   -1.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3903   -0.8617   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401   -2.0617   -0.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    0.0378   -0.4297 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486   -0.3139    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374    0.4868    1.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580    0.7143    1.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679    1.0013    0.4219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364    1.2208    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8181    0.0417   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0813    0.5530   -0.7951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943   -0.6665   -1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259   -1.0425   -0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208    0.1563   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2602    0.2102   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1840   -1.2968   -1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2257    0.1939   -2.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   -1.3941    0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137    1.4601    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941   -0.0533    2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4247    1.5344    2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116   -0.2236    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365    1.5462    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1806    2.0567   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523   -0.6718    0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1630    0.4698   -1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2739    1.5258   -0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705   -1.6094   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689   -0.0567   -2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746   -1.4515   -1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8237   -1.8464   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395    0.7368   -1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14  5  1  0
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(1S,6S,8AS)-1-acetoxy-6-aminooctahydroindolizine	MeSH, HMDB
Slaframine citrate salt (1:2)	MeSH, HMDB

Chemical Formula

C₁₀H₁₈N₂O₂

Average Molecular Weight

198.2621

Monoisotopic Molecular Weight

198.13682783

IUPAC Name

6-amino-octahydroindolizin-1-yl acetate

Traditional Name

slaframine

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CCN2CC(N)CCC12

InChI Identifier

InChI=1S/C10H18N2O2/c1-7(13)14-10-4-5-12-6-8(11)2-3-9(10)12/h8-10H,2-6,11H2,1H3

InChI Key

YYIUHLPAZILPSG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolizidines. These are polycyclic compounds containing an indolizidine, which is a bicyclic heterocycle containing a saturated six-member ring fused to a saturated five-member ring, one of the bridging atoms being nitrogen.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indolizidines

Sub Class

Not Available

Direct Parent

Indolizidines

Alternative Parents

Substituents

Indolizidine
3-aminopiperidine
Piperidine
N-alkylpyrrolidine
Pyrrolidine
Amino acid or derivatives
Carboxylic acid ester
Tertiary amine
Tertiary aliphatic amine
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Azacycle
Organic oxide
Primary amine
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxygen compound
Amine
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Cytoplasm (HMDB: HMDB0258337)
extracellular (HMDB: HMDB0258337)

Process

Not Available

Role

Biological role

metabolite (HMDB: HMDB0258337)
mycotoxin (HMDB: HMDB0258337)

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	-0.07	ALOGPS
logP	-0.38	ChemAxon
logS	0.1	ALOGPS
pKa (Strongest Basic)	9.82	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.56 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	52.83 m³·mol⁻¹	ChemAxon
Polarizability	21.7 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	175.531	30932474
DeepCCS	[M+Na]+	151.068	30932474
AllCCS	[M+H]+	146.3	32859911
AllCCS	[M+H-H2O]+	142.2	32859911
AllCCS	[M+NH4]+	150.1	32859911
AllCCS	[M+Na]+	151.2	32859911
AllCCS	[M-H]-	149.2	32859911
AllCCS	[M+Na-2H]-	149.7	32859911
AllCCS	[M+HCOO]-	150.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(-)-Slaframine	CC(=O)OC1CCN2CC(N)CCC12	1625.2	Semi standard non polar	33892256
(-)-Slaframine	CC(=O)OC1CCN2CC(N)CCC12	1625.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(-)-Slaframine,1TMS,isomer #1	CC(=O)OC1CCN2CC(N[Si](C)(C)C)CCC12	1725.4	Semi standard non polar	33892256
(-)-Slaframine,1TMS,isomer #1	CC(=O)OC1CCN2CC(N[Si](C)(C)C)CCC12	1702.1	Standard non polar	33892256
(-)-Slaframine,1TMS,isomer #1	CC(=O)OC1CCN2CC(N[Si](C)(C)C)CCC12	2763.3	Standard polar	33892256
(-)-Slaframine,2TMS,isomer #1	CC(=O)OC1CCN2CC(N([Si](C)(C)C)[Si](C)(C)C)CCC12	1948.5	Semi standard non polar	33892256
(-)-Slaframine,2TMS,isomer #1	CC(=O)OC1CCN2CC(N([Si](C)(C)C)[Si](C)(C)C)CCC12	1872.2	Standard non polar	33892256
(-)-Slaframine,2TMS,isomer #1	CC(=O)OC1CCN2CC(N([Si](C)(C)C)[Si](C)(C)C)CCC12	2610.9	Standard polar	33892256
(-)-Slaframine,1TBDMS,isomer #1	CC(=O)OC1CCN2CC(N[Si](C)(C)C(C)(C)C)CCC12	1950.0	Semi standard non polar	33892256
(-)-Slaframine,1TBDMS,isomer #1	CC(=O)OC1CCN2CC(N[Si](C)(C)C(C)(C)C)CCC12	1952.5	Standard non polar	33892256
(-)-Slaframine,1TBDMS,isomer #1	CC(=O)OC1CCN2CC(N[Si](C)(C)C(C)(C)C)CCC12	2878.8	Standard polar	33892256
(-)-Slaframine,2TBDMS,isomer #1	CC(=O)OC1CCN2CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC12	2321.7	Semi standard non polar	33892256
(-)-Slaframine,2TBDMS,isomer #1	CC(=O)OC1CCN2CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC12	2336.5	Standard non polar	33892256
(-)-Slaframine,2TBDMS,isomer #1	CC(=O)OC1CCN2CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC12	2710.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Slaframine GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dl-7900000000-82f2ebd8b74ca296ae06	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Slaframine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Slaframine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Slaframine 10V, Positive-QTOF	splash10-0532-0900000000-e31134aa571d68f62949	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Slaframine 20V, Positive-QTOF	splash10-00ei-0900000000-0aa0e3ad7c69dbd764af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Slaframine 40V, Positive-QTOF	splash10-0006-9300000000-14ded616dbe500acc3d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Slaframine 10V, Negative-QTOF	splash10-0002-0900000000-17ca17bff4342baf2ea4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Slaframine 20V, Negative-QTOF	splash10-0a4j-1900000000-9bb2c6c50e2aaf1c5ddd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Slaframine 40V, Negative-QTOF	splash10-052f-9600000000-46d6f441fe573e243688	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Slaframine 10V, Positive-QTOF	splash10-0002-0900000000-5141251c4241c3b70bb3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Slaframine 20V, Positive-QTOF	splash10-000b-0900000000-f677d3548283e11f7354	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Slaframine 40V, Positive-QTOF	splash10-008d-9400000000-35f0355727c4637e8ea2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Slaframine 10V, Negative-QTOF	splash10-0a4j-6900000000-6538746085fac967dfb3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Slaframine 20V, Negative-QTOF	splash10-0a4i-6900000000-9ddfe2dcf6691f0632eb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Slaframine 40V, Negative-QTOF	splash10-0a4l-9200000000-1e576b18d69f4123a41b	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

C00002073

Chemspider ID

7969969

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Slaframine

METLIN ID

Not Available

PubChem Compound

9794202

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 (-)-Slaframine (HMDB0243523)

MOL for HMDB0243523 ((-)-Slaframine)

3D MOL for HMDB0243523 ((-)-Slaframine)

3D SDF for HMDB0243523 ((-)-Slaframine)

3D-SDF for HMDB0243523 ((-)-Slaframine)

PDB for HMDB0243523 ((-)-Slaframine)

3D PDB for HMDB0243523 ((-)-Slaframine)

SMILES for HMDB0243523 ((-)-Slaframine)

INCHI for HMDB0243523 ((-)-Slaframine)

Structure for HMDB0243523 ((-)-Slaframine)

3D Structure for HMDB0243523 ((-)-Slaframine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra