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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:09:49 UTC

Update Date

2022-03-07 02:54:47 UTC

HMDB ID

HMDB0036096

Secondary Accession Numbers

HMDB36096

Metabolite Identification

Common Name

1,4-Cineole

Description

1,4-Cineole belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review a significant number of articles have been published on 1,4-Cineole.

Structure

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

HMDB0036096
     RDKit          3D
1,4-Cineole
 29 30  0  0  0  0  0  0  0  0999 V2000
   -2.7253    0.6685    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545    0.2770   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2122   -0.9584   -1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425    0.2084   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -0.7586    1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587   -1.2131    0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303   -0.1668   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274   -0.5194   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7398    1.2163    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403    1.5563    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -0.1455   -1.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7362    1.7773    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600    0.4454    0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366    0.1147    1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834    1.1066   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350   -0.6522   -1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100   -1.6752   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339   -1.4158   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118   -0.2005    2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541   -1.5974    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -2.1780    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0099   -1.2336    1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3516    0.3518   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432   -1.0575   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049   -1.2627   -1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676    1.1732    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136    1.9406   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139    2.3195   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    1.8792    1.3275 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
  7 11  1  0
 10  4  1  0
 11  4  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
  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
  9 27  1  0
 10 28  1  0
 10 29  1  0
M  END

HMDB0036096
     RDKit          3D
1,4-Cineole
 29 30  0  0  0  0  0  0  0  0999 V2000
   -2.7253    0.6685    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545    0.2770   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2122   -0.9584   -1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425    0.2084   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -0.7586    1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587   -1.2131    0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303   -0.1668   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274   -0.5194   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7398    1.2163    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403    1.5563    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -0.1455   -1.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7362    1.7773    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600    0.4454    0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366    0.1147    1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834    1.1066   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350   -0.6522   -1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100   -1.6752   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339   -1.4158   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118   -0.2005    2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541   -1.5974    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -2.1780    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0099   -1.2336    1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3516    0.3518   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432   -1.0575   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049   -1.2627   -1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676    1.1732    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136    1.9406   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139    2.3195   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    1.8792    1.3275 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
  7 11  1  0
 10  4  1  0
 11  4  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
  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
  9 27  1  0
 10 28  1  0
 10 29  1  0
M  END

COMPND    HMDB0036096
HETATM    1  C1  UNL     1      -2.725   0.668   0.563  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.755   0.277  -0.505  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.212  -0.958  -1.223  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.343   0.208  -0.034  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.065  -0.759   1.064  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.359  -1.213   0.705  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.730  -0.167  -0.304  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.927  -0.519  -1.096  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.740   1.216   0.288  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.240   1.556   0.329  1.00  0.00           C  
HETATM   11  O1  UNL     1       0.544  -0.146  -1.081  1.00  0.00           O  
HETATM   12  H1  UNL     1      -2.736   1.777   0.758  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.760   0.445   0.188  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.537   0.115   1.487  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.783   1.107  -1.273  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.035  -0.652  -1.926  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.610  -1.675  -0.467  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.434  -1.416  -1.846  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.012  -0.201   2.042  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.754  -1.597   1.134  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.267  -2.178   0.179  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.010  -1.234   1.585  1.00  0.00           H  
HETATM   23  H12 UNL     1       3.352   0.352  -1.609  1.00  0.00           H  
HETATM   24  H13 UNL     1       3.643  -1.058  -0.452  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.605  -1.263  -1.877  1.00  0.00           H  
HETATM   26  H15 UNL     1       2.068   1.173   1.360  1.00  0.00           H  
HETATM   27  H16 UNL     1       2.314   1.941  -0.283  1.00  0.00           H  
HETATM   28  H17 UNL     1       0.014   2.320  -0.465  1.00  0.00           H  
HETATM   29  H18 UNL     1      -0.074   1.879   1.328  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   15
CONECT    3   16   17   18
CONECT    4    5   10   11
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8    9   11
CONECT    8   23   24   25
CONECT    9   10   26   27
CONECT   10   28   29
END

HMDB0036096
     RDKit          3D
1,4-Cineole
 29 30  0  0  0  0  0  0  0  0999 V2000
   -2.7253    0.6685    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545    0.2770   -0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2122   -0.9584   -1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425    0.2084   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -0.7586    1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3587   -1.2131    0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303   -0.1668   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274   -0.5194   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7398    1.2163    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403    1.5563    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -0.1455   -1.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7362    1.7773    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600    0.4454    0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366    0.1147    1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834    1.1066   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350   -0.6522   -1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100   -1.6752   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339   -1.4158   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118   -0.2005    2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541   -1.5974    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -2.1780    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0099   -1.2336    1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3516    0.3518   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432   -1.0575   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6049   -1.2627   -1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676    1.1732    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136    1.9406   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139    2.3195   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    1.8792    1.3275 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
  7 11  1  0
 10  4  1  0
 11  4  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
  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
  9 27  1  0
 10 28  1  0
 10 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,4-Epoxy-p-menthane	Kegg
1,4-Cineol	HMDB
1-Isopropyl-4-methyl-7-oxabicyclo(2.2.1)heptane	HMDB
1-Isopropyl-4-methyl-7-oxabicyclo[2.2.1]heptane	HMDB
1-Isopropyl-4-methylbicyclo[2.2.1]heptane	HMDB
1-Methyl-4-(1-methylethyl)-7-oxabicyclo(2.2.1)heptane	HMDB
1-Methyl-4-(1-methylethyl)-7-oxabicyclo[2.2.1]heptane	HMDB
1-Methyl-4-(1-methylethyl)-7-oxabicyclo[2.2.1]heptane, 9ci	HMDB
7-oxabicyclo(2.2.1)Heptane, 1-isopropyl-4-methyl- (6ci)	HMDB
Isocineole	HMDB
Isocineple	HMDB
P-Cineole	HMDB
P-Menthane, 1,4-epoxy	HMDB

Chemical Formula

C₁₀H₁₈O

Average Molecular Weight

154.2493

Monoisotopic Molecular Weight

154.135765198

IUPAC Name

1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane

Traditional Name

1,4-cineol

CAS Registry Number

470-67-7

SMILES

CC(C)C12CCC(C)(CC1)O2

InChI Identifier

InChI=1S/C10H18O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3

InChI Key

RFFOTVCVTJUTAD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

P-menthane monoterpenoid
Bicyclic monoterpenoid
Tetrahydrofuran
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

monoterpenoid (CHEBI:80788 )
Cyclic monoterpenes (C16909 )

Ontology

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036096)

Source

Endogenous

Endogenous (HMDB: HMDB0036096)

Plant

Plant (HMDB: HMDB0036096)

Animal

Animal (HMDB: HMDB0036096)

Exogenous

Food

Food (HMDB: HMDB0036096)

Fruit

Citrus

Lime (FooDB: FOOD00053)

Berry

Evergreen blackberry (FooDB: FOOD00901)
Blackberry (FooDB: FOOD00906)

Herb and spice

Spice

Cardamom (FooDB: FOOD00074)
Star anise (FooDB: FOOD00090)

Herb

Roselle (FooDB: FOOD00447)

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0036096)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036096)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036096)

Lipid metabolism pathway (HMDB: HMDB0036096)

Cellular process

Cell signaling (HMDB: HMDB0036096)

Biochemical process

Lipid transport (HMDB: HMDB0036096)

Role

Biological role

Energy source (HMDB: HMDB0036096)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036096)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	1 °C	Not Available
Boiling Point	65.00 °C. @ 16.00 mm Hg	The Good Scents Company Information System
Water Solubility	211.3 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.97	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.058 g/L	ALOGPS
logP	2.31	ALOGPS
logP	2.5	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	45.71 m³·mol⁻¹	ChemAxon
Polarizability	18.89 Å³	ChemAxon
Number of Rings	2	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]+	133.986	31661259
DarkChem	[M-H]-	130.497	31661259
DeepCCS	[M-2H]-	175.973	30932474
DeepCCS	[M+Na]+	151.286	30932474
AllCCS	[M+H]+	132.7	32859911
AllCCS	[M+H-H2O]+	128.3	32859911
AllCCS	[M+NH4]+	136.8	32859911
AllCCS	[M+Na]+	138.0	32859911
AllCCS	[M-H]-	139.4	32859911
AllCCS	[M+Na-2H]-	140.7	32859911
AllCCS	[M+HCOO]-	142.1	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.	4.65 minutes	32390414
Predicted by Siyang on May 30, 2022	16.2939 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.89 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	28.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2245.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	539.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	208.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	334.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	272.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	836.4 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	764.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	87.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1272.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	409.0 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	1389.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	579.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	377.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	581.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	630.1 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	36.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,4-Cineole	CC(C)C12CCC(C)(CC1)O2	1151.4	Standard polar	33892256
1,4-Cineole	CC(C)C12CCC(C)(CC1)O2	1010.0	Standard non polar	33892256
1,4-Cineole	CC(C)C12CCC(C)(CC1)O2	1001.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 1,4-Cineole EI-B (Non-derivatized)	splash10-01ox-9300000000-b9a5b5d2f98cced31647	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1,4-Cineole EI-B (Non-derivatized)	splash10-01xx-9500000000-a318fb72cb983bf328bd	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1,4-Cineole EI-B (Non-derivatized)	splash10-01ox-9300000000-b9a5b5d2f98cced31647	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1,4-Cineole EI-B (Non-derivatized)	splash10-01xx-9500000000-a318fb72cb983bf328bd	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4-Cineole GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-4900000000-bdc12e60fcbd39f1835c	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4-Cineole 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 - 1,4-Cineole 10V, Positive-QTOF	splash10-0a4i-0900000000-dddd2f9cdd5cb5b07319	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Cineole 20V, Positive-QTOF	splash10-0a4i-0900000000-dceb1fb237319528cf1c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Cineole 40V, Positive-QTOF	splash10-0a4r-2900000000-571ee3b396093a239686	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Cineole 10V, Negative-QTOF	splash10-0udi-0900000000-f31d792cd2a066e8f6d8	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Cineole 20V, Negative-QTOF	splash10-0udi-0900000000-3d49e541e98afbae6fdc	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Cineole 40V, Negative-QTOF	splash10-0zmr-2900000000-d8a5501eed1b480a13e2	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Cineole 10V, Negative-QTOF	splash10-0udi-0900000000-d2363ae8d4dbdcccda80	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Cineole 20V, Negative-QTOF	splash10-0udi-0900000000-d2363ae8d4dbdcccda80	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Cineole 40V, Negative-QTOF	splash10-0udi-0900000000-dea631cb559c531e8d8b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Cineole 10V, Positive-QTOF	splash10-0a4i-1900000000-61a5843d11f2b1969caf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Cineole 20V, Positive-QTOF	splash10-08g0-2900000000-1ce225c60ad3a899db29	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Cineole 40V, Positive-QTOF	splash10-054x-9700000000-0a3a8813a78b2bd04a55	2021-09-25	Wishart 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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10106

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1029041

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 1,4-Cineole (HMDB0036096)

MOL for HMDB0036096 (1,4-Cineole)

3D MOL for HMDB0036096 (1,4-Cineole)

3D SDF for HMDB0036096 (1,4-Cineole)

3D-SDF for HMDB0036096 (1,4-Cineole)

PDB for HMDB0036096 (1,4-Cineole)

3D PDB for HMDB0036096 (1,4-Cineole)

SMILES for HMDB0036096 (1,4-Cineole)

INCHI for HMDB0036096 (1,4-Cineole)

Structure for HMDB0036096 (1,4-Cineole)

3D Structure for HMDB0036096 (1,4-Cineole)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra