Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:10:23 UTC

Update Date

2023-02-21 17:25:04 UTC

HMDB ID

HMDB0036106

Secondary Accession Numbers

HMDB36106

Metabolite Identification

Common Name

Thiogeraniol

Description

Thiogeraniol belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review a small amount of articles have been published on Thiogeraniol.

Structure

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

HMDB0036106
     RDKit          3D
Thiogeraniol
 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.6058    1.6171    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903    0.5992   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620   -0.8220   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495    1.0214   -0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3153    0.0285   -0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    0.0802    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677   -0.8840   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474   -2.3214   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326   -0.6443   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7876    0.5999   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9649    2.1178    0.2068 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6194    1.1772    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849    2.0092    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5307    2.4438   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643   -1.5030    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7640   -1.1153   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0309   -1.0041   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455    2.0531   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -0.9893   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699    0.2942   -1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752    1.0901    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534   -0.3239    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038   -3.0200   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882   -2.4276   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740   -2.4707    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6114   -1.5811   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245    0.7319   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7447    0.4788    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    2.7645   -0.9175 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  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
M  END

HMDB0036106
     RDKit          3D
Thiogeraniol
 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.6058    1.6171    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903    0.5992   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620   -0.8220   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495    1.0214   -0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3153    0.0285   -0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    0.0802    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677   -0.8840   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474   -2.3214   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326   -0.6443   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7876    0.5999   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9649    2.1178    0.2068 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6194    1.1772    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849    2.0092    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5307    2.4438   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643   -1.5030    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7640   -1.1153   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0309   -1.0041   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455    2.0531   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -0.9893   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699    0.2942   -1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752    1.0901    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534   -0.3239    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038   -3.0200   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882   -2.4276   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740   -2.4707    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6114   -1.5811   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245    0.7319   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7447    0.4788    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    2.7645   -0.9175 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  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
M  END

COMPND    HMDB0036106
HETATM    1  C1  UNL     1      -3.606   1.617   0.208  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.590   0.599  -0.183  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.962  -0.822  -0.350  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.350   1.021  -0.372  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.315   0.029  -0.761  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.746   0.080   0.362  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.768  -0.884  -0.000  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.247  -2.321  -0.121  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.033  -0.644  -0.223  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.788   0.600  -0.183  1.00  0.00           C  
HETATM   11  S1  UNL     1       2.965   2.118   0.207  1.00  0.00           S  
HETATM   12  H1  UNL     1      -4.619   1.177   0.272  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.285   2.009   1.204  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.531   2.444  -0.524  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.364  -1.503   0.288  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.764  -1.115  -1.418  1.00  0.00           H  
HETATM   17  H6  UNL     1      -4.031  -1.004  -0.144  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.045   2.053  -0.258  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.738  -0.989  -0.830  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.170   0.294  -1.740  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.975   1.090   0.594  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.153  -0.324   1.263  1.00  0.00           H  
HETATM   23  H12 UNL     1       2.104  -3.020  -0.064  1.00  0.00           H  
HETATM   24  H13 UNL     1       0.688  -2.428  -1.065  1.00  0.00           H  
HETATM   25  H14 UNL     1       0.574  -2.471   0.742  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.611  -1.581  -0.490  1.00  0.00           H  
HETATM   27  H16 UNL     1       4.225   0.732  -1.236  1.00  0.00           H  
HETATM   28  H17 UNL     1       4.745   0.479   0.421  1.00  0.00           H  
HETATM   29  H18 UNL     1       2.409   2.765  -0.918  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4    4
CONECT    3   15   16   17
CONECT    4    5   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8    9    9
CONECT    8   23   24   25
CONECT    9   10   26
CONECT   10   11   27   28
CONECT   11   29
END

HMDB0036106
     RDKit          3D
Thiogeraniol
 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.6058    1.6171    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903    0.5992   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620   -0.8220   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495    1.0214   -0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3153    0.0285   -0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    0.0802    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677   -0.8840   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474   -2.3214   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326   -0.6443   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7876    0.5999   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9649    2.1178    0.2068 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6194    1.1772    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849    2.0092    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5307    2.4438   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643   -1.5030    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7640   -1.1153   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0309   -1.0041   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455    2.0531   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -0.9893   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1699    0.2942   -1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752    1.0901    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534   -0.3239    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038   -3.0200   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882   -2.4276   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740   -2.4707    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6114   -1.5811   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245    0.7319   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7447    0.4788    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    2.7645   -0.9175 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  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(e)-3,7-Dimethyl-2,6-octadiene-1-thiol	HMDB
(e)-3,7-Dimethylocta-2,6-diene-1-thiol	HMDB
(Z)-3,7-Dimethylocta-2,6-diene-1-thiol	HMDB
3,7-Dimethyl-(2E)-2,6-octadiene-1-thiol	HMDB
3,7-Dimethyl-(e)-2,6-octadiene-1-thiol	HMDB
Geranyl mercaptan	HMDB

Chemical Formula

C₁₀H₁₈S

Average Molecular Weight

170.315

Monoisotopic Molecular Weight

170.112921266

IUPAC Name

(2Z)-3,7-dimethylocta-2,6-diene-1-thiol

Traditional Name

(2Z)-3,7-dimethylocta-2,6-diene-1-thiol

CAS Registry Number

39067-80-6

SMILES

CC(C)=CCC\C(C)=C/CS

InChI Identifier

InChI=1S/C10H18S/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-

InChI Key

FACAUSJJVBMWLV-YFHOEESVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Substituents

Acyclic monoterpenoid
Alkylthiol
Hydrocarbon derivative
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036106)

Source

Endogenous

Endogenous (HMDB: HMDB0036106)

Animal

Animal (HMDB: HMDB0036106)

Exogenous

Food

Food (HMDB: HMDB0036106)

Exogenous (HMDB: HMDB0036106)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036106)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036106)

Lipid metabolism pathway (HMDB: HMDB0036106)

Cellular process

Cell signaling (HMDB: HMDB0036106)

Biochemical process

Lipid transport (HMDB: HMDB0036106)

Role

Biological role

Energy source (HMDB: HMDB0036106)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036106)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0036106)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	58.00 °C. @ 0.35 mm Hg	The Good Scents Company Information System
Water Solubility	4.18 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.617 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.082 g/L	ALOGPS
logP	4.17	ALOGPS
logP	3.75	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	10	ChemAxon
pKa (Strongest Basic)	-9.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	57.21 m³·mol⁻¹	ChemAxon
Polarizability	21.29 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]+	141.934	31661259
DarkChem	[M-H]-	135.528	31661259
DeepCCS	[M+H]+	143.239	30932474
DeepCCS	[M-H]-	140.881	30932474
DeepCCS	[M-2H]-	176.555	30932474
DeepCCS	[M+Na]+	151.455	30932474
AllCCS	[M+H]+	137.9	32859911
AllCCS	[M+H-H2O]+	134.0	32859911
AllCCS	[M+NH4]+	141.6	32859911
AllCCS	[M+Na]+	142.6	32859911
AllCCS	[M-H]-	139.5	32859911
AllCCS	[M+Na-2H]-	141.5	32859911
AllCCS	[M+HCOO]-	143.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Thiogeraniol	CC(C)=CCC\C(C)=C/CS	1559.2	Standard polar	33892256
Thiogeraniol	CC(C)=CCC\C(C)=C/CS	1276.7	Standard non polar	33892256
Thiogeraniol	CC(C)=CCC\C(C)=C/CS	1288.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Thiogeraniol,1TMS,isomer #1	CC(C)=CCC/C(C)=C\CS[Si](C)(C)C	1532.0	Semi standard non polar	33892256
Thiogeraniol,1TMS,isomer #1	CC(C)=CCC/C(C)=C\CS[Si](C)(C)C	1534.9	Standard non polar	33892256
Thiogeraniol,1TBDMS,isomer #1	CC(C)=CCC/C(C)=C\CS[Si](C)(C)C(C)(C)C	1752.0	Semi standard non polar	33892256
Thiogeraniol,1TBDMS,isomer #1	CC(C)=CCC/C(C)=C\CS[Si](C)(C)C(C)(C)C	1743.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Thiogeraniol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pvl-9500000000-e2affcb304c9eeb91bb8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiogeraniol 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 - Thiogeraniol 10V, Negative-QTOF	splash10-014r-2900000000-5c7b4ab9c3c9f3f44707	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiogeraniol 20V, Negative-QTOF	splash10-014i-2900000000-a23b779607829492894a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiogeraniol 40V, Negative-QTOF	splash10-001i-9200000000-c3ff2ac0da32b0d01676	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiogeraniol 10V, Negative-QTOF	splash10-00kr-4900000000-bfae0be385a1b43cbd4d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiogeraniol 20V, Negative-QTOF	splash10-06dr-0900000000-a827cdae7a446eb7442e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiogeraniol 40V, Negative-QTOF	splash10-001i-9200000000-5764e545827f83550dc9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiogeraniol 10V, Positive-QTOF	splash10-00di-0900000000-5a39d869cd09fa835862	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiogeraniol 20V, Positive-QTOF	splash10-05ui-8900000000-2319ddc2a0e3b9990cea	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiogeraniol 40V, Positive-QTOF	splash10-0ldi-9000000000-9d571ef656587f3bdd87	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiogeraniol 10V, Positive-QTOF	splash10-05o0-9400000000-aafeec49c893ffd3aecc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiogeraniol 20V, Positive-QTOF	splash10-001i-9000000000-f62a9824e5e353c819ff	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiogeraniol 40V, Positive-QTOF	splash10-00kf-9000000000-fd2a7f0b779bdbc003c5	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

Extracellular
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

FDB014950

KNApSAcK ID

Not Available

Chemspider ID

4940557

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6435868

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1005721

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Thiogeraniol (HMDB0036106)

MOL for HMDB0036106 (Thiogeraniol)

3D MOL for HMDB0036106 (Thiogeraniol)

3D SDF for HMDB0036106 (Thiogeraniol)

3D-SDF for HMDB0036106 (Thiogeraniol)

PDB for HMDB0036106 (Thiogeraniol)

3D PDB for HMDB0036106 (Thiogeraniol)

SMILES for HMDB0036106 (Thiogeraniol)

INCHI for HMDB0036106 (Thiogeraniol)

Structure for HMDB0036106 (Thiogeraniol)

3D Structure for HMDB0036106 (Thiogeraniol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra