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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:44:58 UTC

Update Date

2023-02-21 17:21:13 UTC

HMDB ID

HMDB0031710

Secondary Accession Numbers

HMDB31710

Metabolite Identification

Common Name

1,9-Nonanedithiol

Description

1,9-Nonanedithiol belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 1,9-Nonanedithiol is a meaty, savory, and sulfur tasting compound. Based on a literature review a significant number of articles have been published on 1,9-Nonanedithiol.

Structure

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

HMDB0031710
     RDKit          3D
1,9-Nonanedithiol
 31 30  0  0  0  0  0  0  0  0999 V2000
   -6.3086    0.2724   -0.4274 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8712   -0.8086   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6443    0.0454   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -0.7154    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    0.2838   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156   -0.3788    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771    0.6736   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161    0.0152    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    1.0088   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9432    0.2483    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022   -1.1224   -1.0825 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9052    1.4384   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9627   -1.0741    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8891   -1.6767   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6018    0.5096   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7007    0.8650    0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3085   -1.5136   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3113   -1.0695    1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527    1.1678    0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072    0.6529   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1889   -0.6804    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607   -1.2150   -0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828    1.4816    0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937    1.0935   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231   -0.8294   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -0.3685    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6706    1.3349   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130    1.8317    0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725   -0.1571    1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168    0.9012   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6023   -2.2148   -0.4461 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
M  END

HMDB0031710
     RDKit          3D
1,9-Nonanedithiol
 31 30  0  0  0  0  0  0  0  0999 V2000
   -6.3086    0.2724   -0.4274 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8712   -0.8086   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6443    0.0454   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -0.7154    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    0.2838   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156   -0.3788    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771    0.6736   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161    0.0152    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    1.0088   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9432    0.2483    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022   -1.1224   -1.0825 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9052    1.4384   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9627   -1.0741    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8891   -1.6767   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6018    0.5096   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7007    0.8650    0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3085   -1.5136   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3113   -1.0695    1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527    1.1678    0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072    0.6529   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1889   -0.6804    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607   -1.2150   -0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828    1.4816    0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937    1.0935   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231   -0.8294   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -0.3685    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6706    1.3349   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130    1.8317    0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725   -0.1571    1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168    0.9012   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6023   -2.2148   -0.4461 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
M  END

COMPND    HMDB0031710
HETATM    1  S1  UNL     1      -6.309   0.272  -0.427  1.00  0.00           S  
HETATM    2  C1  UNL     1      -4.871  -0.809  -0.075  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.644   0.045  -0.241  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.368  -0.715   0.020  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.224   0.284  -0.188  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.116  -0.379   0.051  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.177   0.674  -0.175  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.516   0.015   0.062  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.660   1.009  -0.144  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.943   0.248   0.117  1.00  0.00           C  
HETATM   11  S2  UNL     1       5.002  -1.122  -1.083  1.00  0.00           S  
HETATM   12  H1  UNL     1      -5.905   1.438  -1.105  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.963  -1.074   1.008  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.889  -1.677  -0.738  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.602   0.510  -1.242  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.701   0.865   0.505  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.309  -1.514  -0.744  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.311  -1.069   1.054  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.353   1.168   0.460  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.207   0.653  -1.237  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.189  -0.680   1.131  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.261  -1.215  -0.631  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.983   1.482   0.561  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.094   1.094  -1.201  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.623  -0.829  -0.631  1.00  0.00           H  
HETATM   26  H15 UNL     1       2.517  -0.369   1.100  1.00  0.00           H  
HETATM   27  H16 UNL     1       3.671   1.335  -1.199  1.00  0.00           H  
HETATM   28  H17 UNL     1       3.513   1.832   0.576  1.00  0.00           H  
HETATM   29  H18 UNL     1       4.973  -0.157   1.133  1.00  0.00           H  
HETATM   30  H19 UNL     1       5.817   0.901  -0.119  1.00  0.00           H  
HETATM   31  H20 UNL     1       5.602  -2.215  -0.446  1.00  0.00           H  
CONECT    1    2   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   31
END

HMDB0031710
     RDKit          3D
1,9-Nonanedithiol
 31 30  0  0  0  0  0  0  0  0999 V2000
   -6.3086    0.2724   -0.4274 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8712   -0.8086   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6443    0.0454   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -0.7154    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    0.2838   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156   -0.3788    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771    0.6736   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161    0.0152    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    1.0088   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9432    0.2483    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022   -1.1224   -1.0825 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9052    1.4384   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9627   -1.0741    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8891   -1.6767   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6018    0.5096   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7007    0.8650    0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3085   -1.5136   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3113   -1.0695    1.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527    1.1678    0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072    0.6529   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1889   -0.6804    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607   -1.2150   -0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828    1.4816    0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937    1.0935   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231   -0.8294   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -0.3685    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6706    1.3349   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130    1.8317    0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725   -0.1571    1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168    0.9012   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6023   -2.2148   -0.4461 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,9-Dimercaptononane	HMDB
FEMA 3513	HMDB
Nonamethylene dimercaptan	HMDB
1,9-Nonanedithiol	MeSH

Chemical Formula

C₉H₂₀S₂

Average Molecular Weight

192.385

Monoisotopic Molecular Weight

192.10064202

IUPAC Name

nonane-1,9-dithiol

Traditional Name

nonane-1,9-dithiol

CAS Registry Number

3489-28-9

SMILES

SCCCCCCCCCS

InChI Identifier

InChI=1S/C9H20S2/c10-8-6-4-2-1-3-5-7-9-11/h10-11H,1-9H2

InChI Key

GJRCLMJHPWCJEI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thiols

Sub Class

Alkylthiols

Direct Parent

Alkylthiols

Alternative Parents

Hydrocarbon derivatives

Substituents

Alkylthiol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0031710)
Cell membrane (HMDB: HMDB0031710)

Source

Endogenous

Endogenous (HMDB: HMDB0031710)

Exogenous

Food

Food (HMDB: HMDB0031710)

Exogenous (HMDB: HMDB0031710)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0031710)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-17.5 °C	Not Available
Boiling Point	116.00 °C. @ 0.10 mm Hg	The Good Scents Company Information System
Water Solubility	5.12 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.723 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0098 g/L	ALOGPS
logP	4.26	ALOGPS
logP	4.09	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.9	ChemAxon
pKa (Strongest Basic)	-9.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	59.13 m³·mol⁻¹	ChemAxon
Polarizability	24.88 Å³	ChemAxon
Number of Rings	0	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]+	144.34	31661259
DarkChem	[M-H]-	140.878	31661259
DeepCCS	[M+H]+	149.807	30932474
DeepCCS	[M-H]-	147.407	30932474
DeepCCS	[M-2H]-	183.569	30932474
DeepCCS	[M+Na]+	158.952	30932474
AllCCS	[M+H]+	143.1	32859911
AllCCS	[M+H-H2O]+	139.6	32859911
AllCCS	[M+NH4]+	146.5	32859911
AllCCS	[M+Na]+	147.4	32859911
AllCCS	[M-H]-	153.8	32859911
AllCCS	[M+Na-2H]-	156.1	32859911
AllCCS	[M+HCOO]-	158.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,9-Nonanedithiol	SCCCCCCCCCS	1962.4	Standard polar	33892256
1,9-Nonanedithiol	SCCCCCCCCCS	1553.0	Standard non polar	33892256
1,9-Nonanedithiol	SCCCCCCCCCS	1576.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,9-Nonanedithiol,1TMS,isomer #1	C[Si](C)(C)SCCCCCCCCCS	1786.6	Semi standard non polar	33892256
1,9-Nonanedithiol,1TMS,isomer #1	C[Si](C)(C)SCCCCCCCCCS	1785.1	Standard non polar	33892256
1,9-Nonanedithiol,2TMS,isomer #1	C[Si](C)(C)SCCCCCCCCCS[Si](C)(C)C	2000.9	Semi standard non polar	33892256
1,9-Nonanedithiol,2TMS,isomer #1	C[Si](C)(C)SCCCCCCCCCS[Si](C)(C)C	2064.0	Standard non polar	33892256
1,9-Nonanedithiol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)SCCCCCCCCCS	2030.5	Semi standard non polar	33892256
1,9-Nonanedithiol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)SCCCCCCCCCS	1981.7	Standard non polar	33892256
1,9-Nonanedithiol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)SCCCCCCCCCS[Si](C)(C)C(C)(C)C	2478.2	Semi standard non polar	33892256
1,9-Nonanedithiol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)SCCCCCCCCCS[Si](C)(C)C(C)(C)C	2452.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,9-Nonanedithiol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0mkp-8900000000-ea5c0704d3f5a1b8e6f9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,9-Nonanedithiol 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 - 1,9-Nonanedithiol 10V, Positive-QTOF	splash10-0006-0900000000-e6ae40650f7c700fff87	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,9-Nonanedithiol 20V, Positive-QTOF	splash10-0006-2900000000-c25c04acd885ee6f1313	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,9-Nonanedithiol 40V, Positive-QTOF	splash10-056u-9200000000-80ddda7d883977da4166	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,9-Nonanedithiol 10V, Negative-QTOF	splash10-0006-1900000000-36425221b61096ab4972	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,9-Nonanedithiol 20V, Negative-QTOF	splash10-0006-2900000000-1ccc9352e16928a5901e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,9-Nonanedithiol 40V, Negative-QTOF	splash10-001i-9100000000-af44ce4b4d31b9f44114	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,9-Nonanedithiol 10V, Positive-QTOF	splash10-0006-1900000000-994538458abecf915e4d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,9-Nonanedithiol 20V, Positive-QTOF	splash10-0a4j-9100000000-0c6f0271bd5dc89eb8f6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,9-Nonanedithiol 40V, Positive-QTOF	splash10-0btc-9000000000-1c4ba28272ea85e19b9c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,9-Nonanedithiol 10V, Negative-QTOF	splash10-0006-0900000000-30ac7502d98eb7b8f02d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,9-Nonanedithiol 20V, Negative-QTOF	splash10-0006-0900000000-30ac7502d98eb7b8f02d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,9-Nonanedithiol 40V, Negative-QTOF	splash10-001l-9700000000-efa766afcacd9b7ff61f	2021-09-24	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]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	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

FDB008373

KNApSAcK ID

Not Available

Chemspider ID

217546

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

248488

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1036611

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 1,9-Nonanedithiol (HMDB0031710)

MOL for HMDB0031710 (1,9-Nonanedithiol)

3D MOL for HMDB0031710 (1,9-Nonanedithiol)

3D SDF for HMDB0031710 (1,9-Nonanedithiol)

3D-SDF for HMDB0031710 (1,9-Nonanedithiol)

PDB for HMDB0031710 (1,9-Nonanedithiol)

3D PDB for HMDB0031710 (1,9-Nonanedithiol)

SMILES for HMDB0031710 (1,9-Nonanedithiol)

INCHI for HMDB0031710 (1,9-Nonanedithiol)

Structure for HMDB0031710 (1,9-Nonanedithiol)

3D Structure for HMDB0031710 (1,9-Nonanedithiol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra