MiMeDB: Showing metabocard for 3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- (MMDBc0047652)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:36:02 UTC

Update Date

2022-09-01 01:47:31 UTC

Metabolite ID

MMDBc0047652

Metabolite Identification

Common Name

3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl-

Description

3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group. 3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- is an extremely weak basic (essentially neutral) compound (based on its pKa). These are compounds containing a non-aromatic closed ring of carbon atoms in which at least 2 atoms are connected by a double bond.

Structure

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

COMPND    HMDB0059827
HETATM    1  C1  UNL     1      -2.753   0.821   0.309  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.353   0.329   0.441  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.937  -0.673  -0.312  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.867  -1.296  -1.279  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.454  -1.131  -0.153  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.447   0.005  -0.041  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.718  -0.591   0.555  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.806   0.456  -1.433  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.555   1.574  -1.840  1.00  0.00           O  
HETATM   10  C9  UNL     1       0.946   1.169   0.736  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.391   0.924   1.395  1.00  0.00           C  
HETATM   12  H1  UNL     1      -2.942   1.610   1.089  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.787   1.387  -0.665  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.499   0.015   0.351  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.344  -1.674  -2.180  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.586  -0.500  -1.605  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.447  -2.106  -0.781  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.793  -1.775  -0.995  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.500  -1.762   0.772  1.00  0.00           H  
HETATM   20  H9  UNL     1       3.232  -1.179  -0.245  1.00  0.00           H  
HETATM   21  H10 UNL     1       2.384  -1.327   1.325  1.00  0.00           H  
HETATM   22  H11 UNL     1       3.365   0.169   1.014  1.00  0.00           H  
HETATM   23  H12 UNL     1       2.309  -0.250  -2.092  1.00  0.00           H  
HETATM   24  H13 UNL     1       0.791   2.055   0.055  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.645   1.523   1.520  1.00  0.00           H  
HETATM   26  H15 UNL     1      -0.754   1.920   1.745  1.00  0.00           H  
HETATM   27  H16 UNL     1      -0.282   0.309   2.316  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   11
CONECT    3    4    5
CONECT    4   15   16   17
CONECT    5    6   18   19
CONECT    6    7    8   10
CONECT    7   20   21   22
CONECT    8    9    9   23
CONECT   10   11   24   25
CONECT   11   26   27
END

Synonyms

Not Available

Molecular Formula

C₁₀H₁₆O

Average Mass

152.2334

Monoisotopic Mass

152.120115134

IUPAC Name

1,3,4-trimethylcyclohex-3-ene-1-carbaldehyde

Traditional Name

1,3,4-trimethylcyclohex-3-ene-1-carbaldehyde

CAS Registry Number

Not Available

SMILES

CC1=C(C)CC(C)(CC1)C=O

InChI Identifier

InChI=1S/C10H16O/c1-8-4-5-10(3,7-11)6-9(8)2/h7H,4-6H2,1-3H3

InChI Key

HPPUQZZCHCEJEW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organic oxides

Sub Class

Not Available

Direct Parent

Organic oxides

Alternative Parents

Substituents

Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.97 g/L	ALOGPS
logP	2.31	ALOGPS
logP	2.41	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	47.1 m³·mol⁻¹	ChemAxon
Polarizability	18.2 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-6900000000-8c70e08a4e9425a6dfe1	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-c8abd2315bfe87b82f54	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-7900000000-ca6194ac8026f07ba807	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxr-9100000000-b72ed95cb1ec39cd3ab8	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-9c118e3571f5657ce9e4	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-6b0a0ea25b496ccb9495	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05nr-8900000000-b79dfa4b986e56b7f4b5	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-5900000000-37351a60512e7f77feeb	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05gi-9800000000-f817b46d6a460f436305	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9200000000-d5310f3e2723ff78a9f6	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-c373c9eea3cebf186f53	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-54ce265d7fa13f28f048	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0900000000-1b9b543a6c3e053e1ef6	2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0059827

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

38621

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Robinson AL, Ebeler SE, Heymann H, Boss PK, Solomon PS, Trengove RD: Interactions between wine volatile compounds and grape and wine matrix components influence aroma compound headspace partitioning. J Agric Food Chem. 2009 Nov 11;57(21):10313-22. doi: 10.1021/jf902586n. [PubMed:19845354 ]

Showing metabocard for 3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- (MMDBc0047652)

MOL for #<Metabolite:0x00007fecb0cdaf88>

3D MOL for #<Metabolite:0x00007fecb0cdaf88>

3D SDF for #<Metabolite:0x00007fecb0cdaf88>

3D-SDF for #<Metabolite:0x00007fecb0cdaf88>

PDB for #<Metabolite:0x00007fecb0cdaf88>

3D PDB for #<Metabolite:0x00007fecb0cdaf88>

SMILES for #<Metabolite:0x00007fecb0cdaf88>

INCHI for #<Metabolite:0x00007fecb0cdaf88>

Structure for #<Metabolite:0x00007fecb0cdaf88>

3D Structure for #<Metabolite:0x00007fecb0cdaf88>