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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:27:50 UTC

Update Date

2022-03-07 02:55:39 UTC

HMDB ID

HMDB0038182

Secondary Accession Numbers

HMDB38182

Metabolite Identification

Common Name

4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin

Description

4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl). 4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin has been detected, but not quantified in, alcoholic beverages. This could make 4,7-dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0038182
     RDKit          3D
4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.2817   -0.4815   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634    0.0629   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    0.9948    1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938   -0.2982   -0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411    0.2435   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965   -0.8746   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386   -0.4358    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0488    0.8450    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108    1.5486    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5397    1.4225   -0.6753 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4346   -0.5152   -0.4916 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193   -1.8929   -0.7214 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605   -1.5548    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2278   -1.5809   -0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088    0.0010   -1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603   -0.3248    0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237    0.5388    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8703    1.2392    1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735    1.9533    0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932   -0.9706   -1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617    0.8809    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074    0.8653   -1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085   -1.5027   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0844   -1.5401    0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427    1.5095    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7563    1.1053    1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1501    2.6085    0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364   -1.3439    1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1099   -2.5029    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 13 28  1  0
 13 29  1  0
M  END

HMDB0038182
     RDKit          3D
4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.2817   -0.4815   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634    0.0629   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    0.9948    1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938   -0.2982   -0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411    0.2435   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965   -0.8746   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386   -0.4358    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0488    0.8450    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108    1.5486    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5397    1.4225   -0.6753 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4346   -0.5152   -0.4916 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193   -1.8929   -0.7214 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605   -1.5548    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2278   -1.5809   -0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088    0.0010   -1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603   -0.3248    0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237    0.5388    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8703    1.2392    1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735    1.9533    0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932   -0.9706   -1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617    0.8809    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074    0.8653   -1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085   -1.5027   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0844   -1.5401    0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427    1.5095    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7563    1.1053    1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1501    2.6085    0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364   -1.3439    1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1099   -2.5029    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 13 28  1  0
 13 29  1  0
M  END

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       4.266   8.705   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.600   6.395   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.933   4.855   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.933   6.395   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.599   4.085   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.211   1.877   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.131   0.375   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.986   1.877   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.266   7.165   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.599   2.545   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       0.829  -0.829   0.000  0.00  0.00           S+0
HETATM   12  S   UNK     0       3.329   0.375   0.000  0.00  0.00           S+0
HETATM   13  S   UNK     0       2.369  -0.829   0.000  0.00  0.00           S+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3    4    5                                                       
CONECT    4    3    9                                                       
CONECT    5    3   10                                                       
CONECT    6    7   10                                                       
CONECT    7    6   11                                                       
CONECT    8   10   12                                                       
CONECT    9    1    2    4                                                  
CONECT   10    5    6    8                                                  
CONECT   11    7   13                                                       
CONECT   12    8   13                                                       
CONECT   13   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0038182
HETATM    1  C1  UNL     1       4.282  -0.482  -0.546  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.963   0.063  -0.148  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.862   0.995   1.010  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.894  -0.298  -0.843  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.541   0.244  -0.456  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.396  -0.875  -0.099  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.739  -0.436   0.291  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.049   0.845   0.310  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.311   1.549   0.659  1.00  0.00           C  
HETATM   10  S1  UNL     1      -4.540   1.423  -0.675  1.00  0.00           S  
HETATM   11  S2  UNL     1      -5.435  -0.515  -0.492  1.00  0.00           S  
HETATM   12  S3  UNL     1      -3.819  -1.893  -0.721  1.00  0.00           S  
HETATM   13  C10 UNL     1      -2.660  -1.555   0.644  1.00  0.00           C  
HETATM   14  H1  UNL     1       4.228  -1.581  -0.758  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.609   0.001  -1.488  1.00  0.00           H  
HETATM   16  H3  UNL     1       5.060  -0.325   0.222  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.324   0.539   1.872  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.870   1.239   1.364  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.373   1.953   0.722  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.993  -0.971  -1.673  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.662   0.881   0.442  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.207   0.865  -1.281  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.509  -1.503  -1.028  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.084  -1.540   0.646  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.243   1.509   0.020  1.00  0.00           H  
HETATM   26  H13 UNL     1      -3.756   1.105   1.583  1.00  0.00           H  
HETATM   27  H14 UNL     1      -3.150   2.608   0.852  1.00  0.00           H  
HETATM   28  H15 UNL     1      -3.236  -1.344   1.561  1.00  0.00           H  
HETATM   29  H16 UNL     1      -2.110  -2.503   0.820  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4    4
CONECT    3   17   18   19
CONECT    4    5   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8    8   13
CONECT    8    9   25
CONECT    9   10   26   27
CONECT   10   11
CONECT   11   12
CONECT   12   13
CONECT   13   28   29
END

HMDB0038182
     RDKit          3D
4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.2817   -0.4815   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634    0.0629   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    0.9948    1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938   -0.2982   -0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411    0.2435   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965   -0.8746   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386   -0.4358    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0488    0.8450    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108    1.5486    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5397    1.4225   -0.6753 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4346   -0.5152   -0.4916 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193   -1.8929   -0.7214 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605   -1.5548    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2278   -1.5809   -0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088    0.0010   -1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603   -0.3248    0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237    0.5388    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8703    1.2392    1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735    1.9533    0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932   -0.9706   -1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617    0.8809    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074    0.8653   -1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085   -1.5027   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0844   -1.5401    0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427    1.5095    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7563    1.1053    1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1501    2.6085    0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364   -1.3439    1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1099   -2.5029    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 13 28  1  0
 13 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-(4-Methyl-3-pentenyl)-1,2,3-trithia-5-cycloheptene	HMDB

Chemical Formula

C₁₀H₁₆S₃

Average Molecular Weight

232.429

Monoisotopic Molecular Weight

232.041412582

IUPAC Name

5-(4-methylpent-3-en-1-yl)-4,7-dihydro-1,2,3-trithiepine

Traditional Name

5-(4-methylpent-3-en-1-yl)-4,7-dihydro-1,2,3-trithiepine

CAS Registry Number

73188-26-8

SMILES

CC(C)=CCCC1=CCSSSC1

InChI Identifier

InChI=1S/C10H16S3/c1-9(2)4-3-5-10-6-7-11-13-12-8-10/h4,6H,3,5,7-8H2,1-2H3

InChI Key

SKNZXXPBLPEMIO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Organic trisulfides

Sub Class

Not Available

Direct Parent

Organic trisulfides

Alternative Parents

Substituents

Organic trisulfide
Organoheterocyclic compound
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038182)
Cell membrane (HMDB: HMDB0038182)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038182)

Source

Exogenous

Exogenous (HMDB: HMDB0038182)

Food

Food (HMDB: HMDB0038182)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Emulsifier (HMDB: HMDB0038182)

Biological role

Nutrient (HMDB: HMDB0038182)

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	0.76 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.021 g/L	ALOGPS
logP	3.9	ALOGPS
logP	4.15	ChemAxon
logS	-4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	69.28 m³·mol⁻¹	ChemAxon
Polarizability	25.77 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	154.656	31661259
DarkChem	[M-H]-	149.664	31661259
DeepCCS	[M+H]+	149.322	30932474
DeepCCS	[M-H]-	146.59	30932474
DeepCCS	[M-2H]-	182.647	30932474
DeepCCS	[M+Na]+	158.184	30932474
AllCCS	[M+H]+	146.2	32859911
AllCCS	[M+H-H2O]+	142.4	32859911
AllCCS	[M+NH4]+	149.7	32859911
AllCCS	[M+Na]+	150.7	32859911
AllCCS	[M-H]-	150.0	32859911
AllCCS	[M+Na-2H]-	150.8	32859911
AllCCS	[M+HCOO]-	151.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	6.68 minutes	32390414
Predicted by Siyang on May 30, 2022	17.486 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.97 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2447.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	551.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	202.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	342.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	111.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	545.9 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	569.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	74.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1394.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	603.7 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	1139.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	501.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	385.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	416.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	586.6 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	10.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin	CC(C)=CCCC1=CCSSSC1	2659.6	Standard polar	33892256
4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin	CC(C)=CCCC1=CCSSSC1	1788.1	Standard non polar	33892256
4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin	CC(C)=CCCC1=CCSSSC1	1880.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-9800000000-7d949a5c56a75982eeca	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin 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 - 4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin 10V, Positive-QTOF	splash10-001i-1690000000-3194517794e33941f0c5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin 20V, Positive-QTOF	splash10-001i-4940000000-fa242974c037c7e500f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin 40V, Positive-QTOF	splash10-0ldl-9300000000-070811b41f697304fc2f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin 10V, Negative-QTOF	splash10-014i-0910000000-a81bfea380f50c079cd5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin 20V, Negative-QTOF	splash10-014i-0900000000-575d0ec27ff8b5c57d79	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin 40V, Negative-QTOF	splash10-0a4l-9300000000-f38e995a50eda17defd3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin 10V, Positive-QTOF	splash10-001i-0390000000-22eb7b0d24cb610a02a1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin 20V, Positive-QTOF	splash10-001i-0950000000-4852ac6faf68cd9aa31e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin 40V, Positive-QTOF	splash10-0a4l-9600000000-194e7fa909dcaf4df3b1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin 10V, Negative-QTOF	splash10-001i-0090000000-a04ad1821a83e6cf2ef2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin 20V, Negative-QTOF	splash10-001i-1090000000-cd1511d61aec2e277420	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin 40V, Negative-QTOF	splash10-03dj-7940000000-0129f88a763234f0bbbb	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB017421

KNApSAcK ID

Not Available

Chemspider ID

30777240

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752315

PDB ID

Not Available

ChEBI ID

172089

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1632831

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin (HMDB0038182)

MOL for HMDB0038182 (4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin)

3D MOL for HMDB0038182 (4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin)

3D SDF for HMDB0038182 (4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin)

3D-SDF for HMDB0038182 (4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin)

PDB for HMDB0038182 (4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin)

3D PDB for HMDB0038182 (4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin)

SMILES for HMDB0038182 (4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin)

INCHI for HMDB0038182 (4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin)

Structure for HMDB0038182 (4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin)

3D Structure for HMDB0038182 (4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra