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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:08 UTC

Update Date

2023-02-21 17:19:24 UTC

HMDB ID

HMDB0030009

Secondary Accession Numbers

HMDB30009

Metabolite Identification

Common Name

3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin

Description

3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin, also known as 4-(4-methyl-3-pentenyl)-1,2-dithia-4-cyclohexene, belongs to the class of organic compounds known as dithiins. Dithiins are compounds comprising a dithiin ring, which is an unsaturated six-member heterocycle containing four carbon atoms, two sulfur atoms and two double bonds. Based on a literature review very few articles have been published on 3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin.

Structure

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

HMDB0030009
     RDKit          3D
3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin
 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.9405   -1.0593    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7431   -0.4091    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060    0.0173   -1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803   -0.1933    1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508    0.4640    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658   -0.5232    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847   -0.0094    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093    1.2170   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859    1.7942   -0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9138    0.7672   -2.2430 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9053   -1.2075   -1.3643 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1655   -0.8923    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369   -0.4087    0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8288   -1.3841    1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2030   -1.9693    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673   -0.4882   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036    1.1226   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6473   -0.2506   -1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -0.5135    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046    0.6586   -0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999    1.4095    1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768   -1.4370    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164   -0.8238    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    1.7897   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487    1.8904   -0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720    2.7739   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528   -0.4747    0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651   -1.8605    0.6725 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  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 12 27  1  0
 12 28  1  0
M  END

HMDB0030009
     RDKit          3D
3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin
 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.9405   -1.0593    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7431   -0.4091    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060    0.0173   -1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803   -0.1933    1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508    0.4640    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658   -0.5232    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847   -0.0094    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093    1.2170   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859    1.7942   -0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9138    0.7672   -2.2430 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9053   -1.2075   -1.3643 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1655   -0.8923    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369   -0.4087    0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8288   -1.3841    1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2030   -1.9693    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673   -0.4882   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036    1.1226   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6473   -0.2506   -1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -0.5135    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046    0.6586   -0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999    1.4095    1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768   -1.4370    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164   -0.8238    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    1.7897   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487    1.8904   -0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720    2.7739   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528   -0.4747    0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651   -1.8605    0.6725 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  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 12 27  1  0
 12 28  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       2.617   2.309   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.617   0.769   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.003  -0.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.385  -0.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.385  -1.539   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.001  -2.309   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.385  -1.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.617  -2.309   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.003  -1.539   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0      -4.003  -0.001   0.000  0.00  0.00           S+0
HETATM   11  S   UNK     0      -2.617   0.769   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0      -1.385  -0.001   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    7   11                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

COMPND    HMDB0030009
HETATM    1  C1  UNL     1      -3.940  -1.059   0.859  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.743  -0.409   0.300  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.706   0.017  -1.116  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.680  -0.193   1.048  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.451   0.464   0.510  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.666  -0.523   0.678  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.985  -0.009   0.179  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.009   1.217  -0.337  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.286   1.794  -0.853  1.00  0.00           C  
HETATM   10  S1  UNL     1       3.914   0.767  -2.243  1.00  0.00           S  
HETATM   11  S2  UNL     1       3.905  -1.207  -1.364  1.00  0.00           S  
HETATM   12  C10 UNL     1       3.166  -0.892   0.290  1.00  0.00           C  
HETATM   13  H1  UNL     1      -4.837  -0.409   0.816  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.829  -1.384   1.898  1.00  0.00           H  
HETATM   15  H3  UNL     1      -4.203  -1.969   0.268  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.867  -0.488  -1.669  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.504   1.123  -1.142  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.647  -0.251  -1.591  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.722  -0.514   2.092  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.605   0.659  -0.551  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.300   1.410   1.070  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.377  -1.437   0.110  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.716  -0.824   1.737  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.072   1.790  -0.373  1.00  0.00           H  
HETATM   25  H13 UNL     1       4.049   1.890  -0.065  1.00  0.00           H  
HETATM   26  H14 UNL     1       3.072   2.774  -1.261  1.00  0.00           H  
HETATM   27  H15 UNL     1       3.953  -0.475   0.973  1.00  0.00           H  
HETATM   28  H16 UNL     1       2.865  -1.861   0.673  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4    4
CONECT    3   16   17   18
CONECT    4    5   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8    8   12
CONECT    8    9   24
CONECT    9   10   25   26
CONECT   10   11
CONECT   11   12
CONECT   12   27   28
END

HMDB0030009
     RDKit          3D
3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin
 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.9405   -1.0593    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7431   -0.4091    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060    0.0173   -1.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803   -0.1933    1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4508    0.4640    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658   -0.5232    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847   -0.0094    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093    1.2170   -0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859    1.7942   -0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9138    0.7672   -2.2430 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9053   -1.2075   -1.3643 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1655   -0.8923    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369   -0.4087    0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8288   -1.3841    1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2030   -1.9693    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673   -0.4882   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036    1.1226   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6473   -0.2506   -1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -0.5135    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046    0.6586   -0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999    1.4095    1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768   -1.4370    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164   -0.8238    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    1.7897   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487    1.8904   -0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720    2.7739   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528   -0.4747    0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651   -1.8605    0.6725 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  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 12 27  1  0
 12 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(4-Methyl-3-pentenyl)-1,2-dithia-4-cyclohexene	HMDB

Chemical Formula

C₁₀H₁₆S₂

Average Molecular Weight

200.364

Monoisotopic Molecular Weight

200.069341892

IUPAC Name

4-(4-methylpent-3-en-1-yl)-3,6-dihydro-1,2-dithiine

Traditional Name

4-(4-methylpent-3-en-1-yl)-3,6-dihydro-1,2-dithiine

CAS Registry Number

73188-23-5

SMILES

CC(C)=CCCC1=CCSSC1

InChI Identifier

InChI=1S/C10H16S2/c1-9(2)4-3-5-10-6-7-11-12-8-10/h4,6H,3,5,7-8H2,1-2H3

InChI Key

QQBNLTZXJHZJJD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dithiins. Dithiins are compounds comprising a dithiin ring, which is an unsaturated six-member heterocycle containing four carbon atoms, two sulfur atoms and two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dithiins

Sub Class

Not Available

Direct Parent

Dithiins

Alternative Parents

Substituents

1,2-dithiin
Organic disulfide
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: HMDB0030009)
Cell membrane (HMDB: HMDB0030009)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030009)

Source

Endogenous

Endogenous (HMDB: HMDB0030009)

Exogenous

Food

Food (HMDB: HMDB0030009)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.13 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	0.057 g/L	ALOGPS
logP	3.7	ALOGPS
logP	3.56	ChemAxon
logS	-3.6	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	63.53 m³·mol⁻¹	ChemAxon
Polarizability	23.06 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]+	147.823	31661259
DarkChem	[M-H]-	143.026	31661259
DeepCCS	[M+H]+	144.085	30932474
DeepCCS	[M-H]-	141.557	30932474
DeepCCS	[M-2H]-	177.303	30932474
DeepCCS	[M+Na]+	152.535	30932474
AllCCS	[M+H]+	140.2	32859911
AllCCS	[M+H-H2O]+	136.1	32859911
AllCCS	[M+NH4]+	144.0	32859911
AllCCS	[M+Na]+	145.0	32859911
AllCCS	[M-H]-	145.9	32859911
AllCCS	[M+Na-2H]-	147.1	32859911
AllCCS	[M+HCOO]-	148.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin	CC(C)=CCCC1=CCSSC1	1980.8	Standard polar	33892256
3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin	CC(C)=CCCC1=CCSSC1	1606.8	Standard non polar	33892256
3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin	CC(C)=CCCC1=CCSSC1	1645.7	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 - 3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin GC-MS (Non-derivatized) - 70eV, Positive	splash10-01di-9700000000-e48686f9d69163e034aa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin 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 - 3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin 10V, Positive-QTOF	splash10-0udi-1690000000-75ca2c2d6d41e8984570	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin 20V, Positive-QTOF	splash10-0fk9-4910000000-2dea345ed9fc6ffafcd7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin 40V, Positive-QTOF	splash10-0ktf-9200000000-6fd5972a60716859288a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin 10V, Negative-QTOF	splash10-0frb-0900000000-2406f02e322c8fa793a6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin 20V, Negative-QTOF	splash10-0ap1-3900000000-e59432a92a64fc2c836e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin 40V, Negative-QTOF	splash10-0a4i-9500000000-a55854b814ccb7943784	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin 10V, Negative-QTOF	splash10-0002-0900000000-657e95fa0f821cd3353a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin 20V, Negative-QTOF	splash10-0002-0900000000-51ebd313aa5688664b74	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin 40V, Negative-QTOF	splash10-01q9-4900000000-d344c6f3f2ecb42445c1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin 10V, Positive-QTOF	splash10-0f6t-0950000000-d08b0b59f7272cad6b80	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin 20V, Positive-QTOF	splash10-0a4i-5920000000-2c7f1e3c58f85ce10f02	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin 40V, Positive-QTOF	splash10-0ayi-9300000000-796e4eca3ff521234f9a	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX 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

FDB001300

KNApSAcK ID

Not Available

Chemspider ID

466041

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

534986

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1632821

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 3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin (HMDB0030009)

MOL for HMDB0030009 (3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin)

3D MOL for HMDB0030009 (3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin)

3D SDF for HMDB0030009 (3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin)

3D-SDF for HMDB0030009 (3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin)

PDB for HMDB0030009 (3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin)

3D PDB for HMDB0030009 (3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin)

SMILES for HMDB0030009 (3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin)

INCHI for HMDB0030009 (3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin)

Structure for HMDB0030009 (3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin)

3D Structure for HMDB0030009 (3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra