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Showing metabocard for Pyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine (HMDB0032499)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:08 UTC
Update Date2022-03-07 02:53:22 UTC
HMDB IDHMDB0032499
Secondary Accession Numbers
  • HMDB32499
Metabolite Identification
Common NamePyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine
DescriptionPyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine, also known as pyrrolidino[1,2-e]-4H-1,3,5-dithiazine, 2,4-dimethyl, belongs to the class of organic compounds known as 1,3,5-dithiazinanes. These are cyclic compounds that contain a dithiazinane ring, which is a saturated heterocycle that consisting of one nitrogen atom, two sulfur atoms at the 1-,3-, and 5- position, respectively. Based on a literature review a significant number of articles have been published on Pyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine.
Structure
Data?1563862270
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032499 (Pyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine)


  Mrv0541 05061306322D          

 11 12  0  0  0  0            999 V2000
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
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3D MOL for HMDB0032499 (Pyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine)

HMDB0032499
     RDKit          3D
Pyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine
 26 27  0  0  0  0  0  0  0  0999 V2000
    3.5542   -0.0887    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   -0.7352   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.5697   -1.2722 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640    1.1026   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2859    2.4884   -0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840    0.1392   -0.2958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342    0.4427    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6745   -0.9116    0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603   -1.9190    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650   -1.1858   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062   -1.2514    0.9187 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917   -0.2881    1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    1.0125    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4949   -0.5156   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6588   -1.5925   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046    1.1032    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9080    2.8422    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739    2.4552   -1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    3.1256   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.9168    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7724    1.1010    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -1.0978   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965   -0.9243    1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482   -2.3109    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432   -2.7725    0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2503   -1.7056   -0.9856 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
 10  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
M  END
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3D SDF for HMDB0032499 (Pyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine)


  Mrv0541 05061306322D          

 11 12  0  0  0  0            999 V2000
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032499

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1SC2CCCN2C(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NS2/c1-6-9-5-3-4-8(9)11-7(2)10-6/h6-8H,3-5H2,1-2H3

> <INCHI_KEY>
OJEOXDLLIADRBL-UHFFFAOYSA-N

> <FORMULA>
C8H15NS2

> <MOLECULAR_WEIGHT>
189.341

> <EXACT_MASS>
189.064590865

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.95490900972229

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-dimethyl-hexahydropyrrolo[2,1-d][1,3,5]dithiazine

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
1.9333228653333323

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.417589583009394

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
54.3785

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dimethyl-hexahydropyrrolo[2,1-d][1,3,5]dithiazine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032499 (Pyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine)

HMDB0032499
     RDKit          3D
Pyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine
 26 27  0  0  0  0  0  0  0  0999 V2000
    3.5542   -0.0887    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   -0.7352   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.5697   -1.2722 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640    1.1026   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2859    2.4884   -0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840    0.1392   -0.2958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342    0.4427    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6745   -0.9116    0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603   -1.9190    0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650   -1.1858   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062   -1.2514    0.9187 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917   -0.2881    1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    1.0125    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4949   -0.5156   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6588   -1.5925   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046    1.1032    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9080    2.8422    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739    2.4552   -1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    3.1256   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.9168    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7724    1.1010    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -1.0978   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965   -0.9243    1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482   -2.3109    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432   -2.7725    0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2503   -1.7056   -0.9856 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
 10  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
M  END
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PDB for HMDB0032499 (Pyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.924   1.777   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.591  -2.843   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.590  -0.533   0.000  0.00  0.00           N+0
HETATM   10  S   UNK     0       6.258  -0.533   0.000  0.00  0.00           S+0
HETATM   11  S   UNK     0       4.924  -2.843   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    4    5                                                       
CONECT    4    3    8                                                       
CONECT    5    3    9                                                       
CONECT    6    1    9   10                                                  
CONECT    7    2   10   11                                                  
CONECT    8    4    9   11                                                  
CONECT    9    5    6    8                                                  
CONECT   10    6    7                                                       
CONECT   11    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0032499 (Pyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine)

COMPND    HMDB0032499
HETATM    1  C1  UNL     1       3.554  -0.089   0.380  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.388  -0.735  -0.294  1.00  0.00           C  
HETATM    3  S1  UNL     1       1.539   0.570  -1.272  1.00  0.00           S  
HETATM    4  C3  UNL     1       0.164   1.103  -0.194  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.286   2.488  -0.507  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.884   0.139  -0.296  1.00  0.00           N  
HETATM    7  C5  UNL     1      -2.034   0.443   0.501  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.674  -0.912   0.748  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.560  -1.919   0.674  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.465  -1.186  -0.016  1.00  0.00           C  
HETATM   11  S2  UNL     1       1.106  -1.251   0.919  1.00  0.00           S  
HETATM   12  H1  UNL     1       3.592  -0.288   1.472  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.626   1.013   0.186  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.495  -0.516  -0.039  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.659  -1.593  -0.929  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.505   1.103   0.883  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.908   2.842   0.353  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.874   2.455  -1.453  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.622   3.126  -0.607  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.786   0.917   1.479  1.00  0.00           H  
HETATM   21  H10 UNL     1      -2.772   1.101   0.002  1.00  0.00           H  
HETATM   22  H11 UNL     1      -3.467  -1.098  -0.014  1.00  0.00           H  
HETATM   23  H12 UNL     1      -3.096  -0.924   1.780  1.00  0.00           H  
HETATM   24  H13 UNL     1      -1.248  -2.311   1.654  1.00  0.00           H  
HETATM   25  H14 UNL     1      -1.943  -2.773   0.055  1.00  0.00           H  
HETATM   26  H15 UNL     1      -0.250  -1.706  -0.986  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   11   15
CONECT    3    4
CONECT    4    5    6   16
CONECT    5   17   18   19
CONECT    6    7   10
CONECT    7    8   20   21
CONECT    8    9   22   23
CONECT    9   10   24   25
CONECT   10   11   26
END
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SMILES for HMDB0032499 (Pyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine)

CC1SC2CCCN2C(C)S1
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INCHI for HMDB0032499 (Pyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine)

InChI=1S/C8H15NS2/c1-6-9-5-3-4-8(9)11-7(2)10-6/h6-8H,3-5H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Pyrrolidino[1,2-e]-4H-1,3,5-dithiazine, 2,4-dimethylHMDB
Pyrrolidino[1,2-e]-4H-2,4-dimethyl-1,3,5-dithiazineHMDB
Chemical FormulaC8H15NS2
Average Molecular Weight189.341
Monoisotopic Molecular Weight189.064590865
IUPAC Name2,4-dimethyl-hexahydropyrrolo[2,1-d][1,3,5]dithiazine
Traditional Name2,4-dimethyl-hexahydropyrrolo[2,1-d][1,3,5]dithiazine
CAS Registry Number116505-60-3
SMILES
CC1SC2CCCN2C(C)S1
InChI Identifier
InChI=1S/C8H15NS2/c1-6-9-5-3-4-8(9)11-7(2)10-6/h6-8H,3-5H2,1-2H3
InChI KeyOJEOXDLLIADRBL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,3,5-dithiazinanes. These are cyclic compounds that contain a dithiazinane ring, which is a saturated heterocycle that consisting of one nitrogen atom, two sulfur atoms at the 1-,3-, and 5- position, respectively.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzacyclic compounds
Sub ClassDithiazinanes
Direct Parent1,3,5-dithiazinanes
Alternative Parents
Substituents
  • 1,3,5-dithiazinane
  • N-alkylpyrrolidine
  • Pyrrolidine
  • Thioacetal
  • Dialkylthioether
  • Hemithioaminal
  • Thioether
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point130.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point235.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP3.041 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.06 g/LALOGPS
logP2.12ALOGPS
logP1.93ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)6.42ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity54.38 m³·mol⁻¹ChemAxon
Polarizability20.95 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+142.20831661259
DarkChem[M-H]-135.65231661259
DeepCCS[M+H]+141.11830932474
DeepCCS[M-H]-138.35230932474
DeepCCS[M-2H]-174.88930932474
DeepCCS[M+Na]+150.07330932474
AllCCS[M+H]+136.932859911
AllCCS[M+H-H2O]+132.932859911
AllCCS[M+NH4]+140.732859911
AllCCS[M+Na]+141.832859911
AllCCS[M-H]-142.132859911
AllCCS[M+Na-2H]-143.432859911
AllCCS[M+HCOO]-144.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 2.95 minutes32390414
Predicted by Siyang on May 30, 202214.5592 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.08 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid40.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1689.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid455.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid167.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid263.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid131.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid516.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid418.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)82.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid993.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid373.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1266.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid335.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid328.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate396.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA393.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water44.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Pyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazineCC1SC2CCCN2C(C)S11977.5Standard polar33892256
Pyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazineCC1SC2CCCN2C(C)S11445.7Standard non polar33892256
Pyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazineCC1SC2CCCN2C(C)S11530.7Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010160
KNApSAcK IDNot Available
Chemspider ID461075
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound529068
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1583791
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .