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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:23:27 UTC

Update Date

2023-02-21 17:24:48 UTC

HMDB ID

HMDB0035411

Secondary Accession Numbers

HMDB35411

Metabolite Identification

Common Name

(R)-Dihydrocitronellol

Description

(R)-Dihydrocitronellol, also known as tetrahydrogeraniol or 3,7-dimethyl-1-octanol, belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, (R)-dihydrocitronellol is considered to be a fatty alcohol. Based on a literature review a significant number of articles have been published on (R)-Dihydrocitronellol.

Structure

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

HMDB0035411
     RDKit          3D
(R)-Dihydrocitronellol
 33 32  0  0  0  0  0  0  0  0999 V2000
    3.3259   -1.5713    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216   -0.2091   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    0.8965    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600    0.0257   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104   -0.1236   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637    0.1432   -0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841    0.0067   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899    1.0030    0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456    0.1799   -1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2712    0.0556   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732   -1.2280    0.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701   -2.2965   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010   -1.8380    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959   -1.6448    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680   -0.1112   -0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946    0.6230    1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295    1.1728    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319    1.8084    0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054    1.0835   -1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073   -0.6031   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088   -1.0628    0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028    0.6901    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659    1.1386   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030   -0.5921   -1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8284   -1.0043    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154    0.6242    1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643    1.9950    0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852    1.1263    1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838   -0.5330   -2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8656    1.1994   -1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4787    0.8240    0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0863    0.0917   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7771   -1.8699   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
M  END

HMDB0035411
     RDKit          3D
(R)-Dihydrocitronellol
 33 32  0  0  0  0  0  0  0  0999 V2000
    3.3259   -1.5713    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216   -0.2091   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    0.8965    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600    0.0257   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104   -0.1236   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637    0.1432   -0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841    0.0067   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899    1.0030    0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456    0.1799   -1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2712    0.0556   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732   -1.2280    0.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701   -2.2965   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010   -1.8380    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959   -1.6448    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680   -0.1112   -0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946    0.6230    1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295    1.1728    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319    1.8084    0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054    1.0835   -1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073   -0.6031   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088   -1.0628    0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028    0.6901    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659    1.1386   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030   -0.5921   -1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8284   -1.0043    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154    0.6242    1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643    1.9950    0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852    1.1263    1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838   -0.5330   -2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8656    1.1994   -1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4787    0.8240    0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0863    0.0917   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7771   -1.8699   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
M  END

COMPND    HMDB0035411
HETATM    1  C1  UNL     1       3.326  -1.571   0.544  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.222  -0.209  -0.051  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.448   0.896   0.958  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.960   0.026  -0.831  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.710  -0.124  -0.043  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.464   0.143  -0.966  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.784   0.007  -0.221  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.790   1.003   0.894  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.946   0.180  -1.168  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.271   0.056  -0.491  1.00  0.00           C  
HETATM   11  O1  UNL     1      -4.373  -1.228   0.094  1.00  0.00           O  
HETATM   12  H1  UNL     1       2.870  -2.296  -0.164  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.401  -1.838   0.616  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.896  -1.645   1.564  1.00  0.00           H  
HETATM   15  H4  UNL     1       4.068  -0.111  -0.794  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.095   0.623   1.966  1.00  0.00           H  
HETATM   17  H6  UNL     1       4.529   1.173   1.025  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.932   1.808   0.560  1.00  0.00           H  
HETATM   19  H8  UNL     1       2.005   1.083  -1.200  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.907  -0.603  -1.734  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.609  -1.063   0.495  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.703   0.690   0.734  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.366   1.139  -1.440  1.00  0.00           H  
HETATM   24  H13 UNL     1      -0.503  -0.592  -1.794  1.00  0.00           H  
HETATM   25  H14 UNL     1      -1.828  -1.004   0.205  1.00  0.00           H  
HETATM   26  H15 UNL     1      -1.115   0.624   1.691  1.00  0.00           H  
HETATM   27  H16 UNL     1      -1.364   1.995   0.581  1.00  0.00           H  
HETATM   28  H17 UNL     1      -2.785   1.126   1.369  1.00  0.00           H  
HETATM   29  H18 UNL     1      -2.884  -0.533  -2.007  1.00  0.00           H  
HETATM   30  H19 UNL     1      -2.866   1.199  -1.607  1.00  0.00           H  
HETATM   31  H20 UNL     1      -4.479   0.824   0.251  1.00  0.00           H  
HETATM   32  H21 UNL     1      -5.086   0.092  -1.243  1.00  0.00           H  
HETATM   33  H22 UNL     1      -3.777  -1.870  -0.366  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   15
CONECT    3   16   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8    9   25
CONECT    8   26   27   28
CONECT    9   10   29   30
CONECT   10   11   31   32
CONECT   11   33
END

HMDB0035411
     RDKit          3D
(R)-Dihydrocitronellol
 33 32  0  0  0  0  0  0  0  0999 V2000
    3.3259   -1.5713    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216   -0.2091   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    0.8965    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600    0.0257   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104   -0.1236   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637    0.1432   -0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841    0.0067   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899    1.0030    0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456    0.1799   -1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2712    0.0556   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732   -1.2280    0.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701   -2.2965   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010   -1.8380    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959   -1.6448    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680   -0.1112   -0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946    0.6230    1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295    1.1728    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319    1.8084    0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054    1.0835   -1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073   -0.6031   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088   -1.0628    0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028    0.6901    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659    1.1386   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030   -0.5921   -1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8284   -1.0043    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154    0.6242    1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643    1.9950    0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852    1.1263    1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838   -0.5330   -2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8656    1.1994   -1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4787    0.8240    0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0863    0.0917   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7771   -1.8699   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dihydrocitronellol	MeSH
Tetrahydrogeraniol	MeSH
3,7-Dimethyl-1-octanol	MeSH
3,7-Dimethyloctan-1-ol, titanium salt	MeSH
2,6-Dimethyl-8-octanol	HMDB
3,7-Dimethyl-(.+/-.)-1-octanol	HMDB
3,7-Dimethyl-(R)-1-octanol	HMDB
3,7-Dimethyl-(S)-1-octanol	HMDB
3,7-Dimethyloctan-1-ol	HMDB, MeSH
dihydro-Citronellol	HMDB
Dimethyl octanol	HMDB
Dimethyl-1-octanol	HMDB
Dimethyloctan-2-ol	HMDB
Dimethyloctanol	HMDB
Geraniol tetrahydride	HMDB
Pelargol	HMDB
perhydro-Geraniol	HMDB
S-3,7-Dimethyl-1-octanol	HMDB
tetrahydro-Geraniol	HMDB

Chemical Formula

C₁₀H₂₂O

Average Molecular Weight

158.2811

Monoisotopic Molecular Weight

158.167065326

IUPAC Name

3,7-dimethyloctan-1-ol

Traditional Name

3,7-dimethyloctan-1-ol

CAS Registry Number

1117-60-8

SMILES

CC(C)CCCC(C)CCO

InChI Identifier

InChI=1S/C10H22O/c1-9(2)5-4-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3

InChI Key

PRNCMAKCNVRZFX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Bitter

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0035411)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035411)

Source

Endogenous

Endogenous (HMDB: HMDB0035411)

Animal

Animal (HMDB: HMDB0035411)

Exogenous

Food

Food (HMDB: HMDB0035411)

Fruit

Citrus

Lemon (FooDB: FOOD00054)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035411)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035411)

Lipid metabolism pathway (HMDB: HMDB0035411)

Cellular process

Cell signaling (HMDB: HMDB0035411)

Biochemical process

Lipid transport (HMDB: HMDB0035411)

Role

Biological role

Energy source (HMDB: HMDB0035411)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035411)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0035411)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	212.50 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	175.4 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.695 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.095 g/L	ALOGPS
logP	3.96	ALOGPS
logP	3.16	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	17.11	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	49.64 m³·mol⁻¹	ChemAxon
Polarizability	20.97 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	137.712	31661259
DarkChem	[M-H]-	133.248	31661259
DeepCCS	[M+H]+	143.103	30932474
DeepCCS	[M-H]-	139.524	30932474
DeepCCS	[M-2H]-	176.661	30932474
DeepCCS	[M+Na]+	152.155	30932474
AllCCS	[M+H]+	140.7	32859911
AllCCS	[M+H-H2O]+	136.8	32859911
AllCCS	[M+NH4]+	144.4	32859911
AllCCS	[M+Na]+	145.4	32859911
AllCCS	[M-H]-	144.5	32859911
AllCCS	[M+Na-2H]-	146.8	32859911
AllCCS	[M+HCOO]-	149.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(R)-Dihydrocitronellol	CC(C)CCCC(C)CCO	1658.7	Standard polar	33892256
(R)-Dihydrocitronellol	CC(C)CCCC(C)CCO	1161.0	Standard non polar	33892256
(R)-Dihydrocitronellol	CC(C)CCCC(C)CCO	1183.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(R)-Dihydrocitronellol,1TMS,isomer #1	CC(C)CCCC(C)CCO[Si](C)(C)C	1281.1	Semi standard non polar	33892256
(R)-Dihydrocitronellol,1TBDMS,isomer #1	CC(C)CCCC(C)CCO[Si](C)(C)C(C)(C)C	1480.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - (R)-Dihydrocitronellol EI-B (Non-derivatized)	splash10-0a4l-9000000000-cf4e5b3123dc8268afe3	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - (R)-Dihydrocitronellol EI-B (Non-derivatized)	splash10-0a4l-9000000000-cf4e5b3123dc8268afe3	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Dihydrocitronellol GC-MS (Non-derivatized) - 70eV, Positive	splash10-022l-9400000000-a82ed7d0f4f4755f36c6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Dihydrocitronellol GC-MS (1 TMS) - 70eV, Positive	splash10-0g4m-9610000000-0ca6035f57f928ad187d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Dihydrocitronellol 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 - (R)-Dihydrocitronellol 10V, Positive-QTOF	splash10-0a4l-1900000000-ae95dfe4e9ba656e1b1c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol 20V, Positive-QTOF	splash10-052f-7900000000-aacea2d911c47e71282b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol 40V, Positive-QTOF	splash10-0a4i-9100000000-cb894cdd71ed845de559	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol 10V, Negative-QTOF	splash10-0a4i-0900000000-b86498e83f376ec918ae	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol 20V, Negative-QTOF	splash10-056r-0900000000-e9cdc4c9eb7a745aabab	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol 40V, Negative-QTOF	splash10-0bvr-9800000000-b3654cce129ff74febe7	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol 10V, Negative-QTOF	splash10-0a4i-0900000000-45f48cadb8b4ef8a602f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol 20V, Negative-QTOF	splash10-0a6r-0900000000-680af2fd94b1c3853325	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol 40V, Negative-QTOF	splash10-0aou-9500000000-e6f488f230acbc414ba1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol 10V, Positive-QTOF	splash10-05g0-9200000000-5272d0d7a828c5c7fed4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol 20V, Positive-QTOF	splash10-000f-9000000000-fd135c154c0dd705ca4b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol 40V, Positive-QTOF	splash10-0006-9000000000-f6d0d8356a7878a8e5b1	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

FDB014093

KNApSAcK ID

Not Available

Chemspider ID

7504

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7792

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1455281

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Hanif RM, Qineng P, Zhan G: Penetration enhancing effect of tetrahydrogeraniol on the percutaneous absorption of 5-fluorouracil from gels in excised rat skin. J Control Release. 1998 Nov 13;55(2-3):297-302. [PubMed:9795085 ]
Khan GM, Hussain A, Hanif RM: Preparation and evaluation of 5, 9-dimethyl-2-cyclopropyl-2-decanol as a penetration enhancer for drugs through rat skin. Pak J Pharm Sci. 2011 Oct;24(4):451-7. [PubMed:21959804 ]
Joglekar SS, Dhavlikar RS: Microbial transformation of terpenoids. I. Identification of metabolites produced by a pseudomonad from citronellal and citral. Appl Microbiol. 1969 Dec;18(6):1084-7. [PubMed:5370660 ]
Popjak G, Holloway PW, Bond RP, Roberts M: Analogues of geranyl pyrophosphate as inhibitors of prenyltransferase. Biochem J. 1969 Feb;111(3):333-43. [PubMed:4304160 ]
Hanif RM, Ping Q, Muo F: Synthesis and effect of two new penetration enhancers on the transdermal delivery of 5-fluorouracil through excised rat skin. Chem Pharm Bull (Tokyo). 1998 Sep;46(9):1428-31. [PubMed:9775437 ]
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 (R)-Dihydrocitronellol (HMDB0035411)

MOL for HMDB0035411 ((R)-Dihydrocitronellol)

3D MOL for HMDB0035411 ((R)-Dihydrocitronellol)

3D SDF for HMDB0035411 ((R)-Dihydrocitronellol)

3D-SDF for HMDB0035411 ((R)-Dihydrocitronellol)

PDB for HMDB0035411 ((R)-Dihydrocitronellol)

3D PDB for HMDB0035411 ((R)-Dihydrocitronellol)

SMILES for HMDB0035411 ((R)-Dihydrocitronellol)

INCHI for HMDB0035411 ((R)-Dihydrocitronellol)

Structure for HMDB0035411 ((R)-Dihydrocitronellol)

3D Structure for HMDB0035411 ((R)-Dihydrocitronellol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra