MiMeDB: Showing metabocard for limonene 1,2-epoxide (MMDBc0054549)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:17:27 UTC

Update Date

2022-08-27 06:34:29 UTC

MiMeDB ID

MMDBc0054549

Metabolite Identification

Common Name

limonene 1,2-epoxide

Description

Structure

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

COMPND    HMDB0035158
HETATM    1  C1  UNL     1      -2.132   1.120  -0.641  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.798   0.121   0.138  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.793  -0.989   0.375  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.475   0.070   0.787  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.352   1.259   0.630  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.280   1.297  -0.558  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.850  -0.042  -0.829  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.738  -0.538   0.307  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.702  -0.910  -1.804  1.00  0.00           O  
HETATM   10  C9  UNL     1       0.574  -0.868  -1.135  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.171  -1.222   0.237  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.136   1.101  -1.089  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.460   1.939  -0.851  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.815  -0.626   0.274  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.623  -1.809  -0.328  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.653  -1.298   1.430  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.676  -0.204   1.867  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.227   2.193   0.647  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.985   1.330   1.579  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.835   1.767  -1.456  1.00  0.00           H  
HETATM   21  H10 UNL     1       2.133   1.968  -0.265  1.00  0.00           H  
HETATM   22  H11 UNL     1       3.751  -0.080   0.098  1.00  0.00           H  
HETATM   23  H12 UNL     1       2.886  -1.623   0.287  1.00  0.00           H  
HETATM   24  H13 UNL     1       2.433  -0.127   1.282  1.00  0.00           H  
HETATM   25  H14 UNL     1      -0.249  -0.337  -1.702  1.00  0.00           H  
HETATM   26  H15 UNL     1       0.957  -1.491   0.935  1.00  0.00           H  
HETATM   27  H16 UNL     1      -0.610  -2.000   0.262  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3    4
CONECT    3   14   15   16
CONECT    4    5   11   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8    9   10
CONECT    8   22   23   24
CONECT    9   10
CONECT   10   11   25
CONECT   11   26   27
END

Synonyms

Not Available

Chemical Formula

C₁₀H₁₆O

Average Molecular Weight

152.2334

Monoisotopic Molecular Weight

152.120115134

IUPAC Name

1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane

Traditional Name

limonene 1,2-epoxide

CAS Registry Number

Not Available

SMILES

CC(=C)C1CCC2(C)OC2C1

InChI Identifier

InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3

InChI Key

CCEFMUBVSUDRLG-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.35 g/L	ALOGPS
logP	2.81	ALOGPS
logP	2.32	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	45.24 m³·mol⁻¹	ChemAxon
Polarizability	18.2 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9200000000-fecff1839cd311e2483c	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9200000000-fecff1839cd311e2483c	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-003u-9200000000-d81e209c09694ad9f313	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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-0900000000-3c1aa1a5e0f61835962d	2016-08-02	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udr-3900000000-86882c765e64ddc05192	2016-08-02	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ldi-9000000000-a653f610d8c769c8f581	2016-08-02	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-b330335669a8886c1ed3	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-1900000000-b7f31881782717e4ef0d	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05n0-9600000000-66905c235c49a5386841	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udr-3900000000-fbc31cf20658ca9fcd34	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05n3-9500000000-edf4637ffc55f65c3f8f	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fr6-9100000000-b94cebb6da5a89465afb	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-c373c9eea3cebf186f53	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-4c49b375f7aae96ad305	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-1000-6900000000-ab085761a68f75073256	2021-09-22	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Actinobacteria	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

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

External Links

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for limonene 1,2-epoxide (MMDBc0054549)

MOL for #<Metabolite:0x000055b76a554638>

3D MOL for #<Metabolite:0x000055b76a554638>

3D SDF for #<Metabolite:0x000055b76a554638>

3D-SDF for #<Metabolite:0x000055b76a554638>

PDB for #<Metabolite:0x000055b76a554638>

3D PDB for #<Metabolite:0x000055b76a554638>

SMILES for #<Metabolite:0x000055b76a554638>

INCHI for #<Metabolite:0x000055b76a554638>

Structure for #<Metabolite:0x000055b76a554638>

3D Structure for #<Metabolite:0x000055b76a554638>