MiMeDB: Showing metabocard for (1S,5S)-carveol (MMDBc0054028)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 22:47:09 UTC

Update Date

2024-04-30 20:50:56 UTC

Metabolite ID

MMDBc0054028

Metabolite Identification

Common Name

(1S,5S)-carveol

Description

(+)-cis-Carveol is found in caraway. (+)-cis-Carveol is a constituent of dill seed oil (Anethum graveolens)

Structure

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

COMPND    HMDB0035622
HETATM    1  C1  UNL     1       2.828  -0.943  -0.423  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.171   0.209  -0.365  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.914   1.445  -0.734  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.770   0.331   0.038  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.098   1.029  -0.970  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.529   0.688  -0.868  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.075  -0.055   0.071  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.541  -0.346   0.090  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.171  -0.600   1.123  1.00  0.00           C  
HETATM   10  O1  UNL     1      -1.718  -1.694   1.770  1.00  0.00           O  
HETATM   11  C10 UNL     1       0.124  -0.985   0.390  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.864  -1.022  -0.722  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.355  -1.902  -0.168  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.268   1.443  -1.771  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.776   1.537  -0.013  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.311   2.358  -0.592  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.756   0.939   0.991  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.243   0.787  -2.019  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.006   2.133  -0.817  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.185   1.083  -1.632  1.00  0.00           H  
HETATM   21  H10 UNL     1      -4.054   0.540   0.566  1.00  0.00           H  
HETATM   22  H11 UNL     1      -3.732  -1.210   0.778  1.00  0.00           H  
HETATM   23  H12 UNL     1      -3.941  -0.548  -0.905  1.00  0.00           H  
HETATM   24  H13 UNL     1      -0.954   0.236   1.819  1.00  0.00           H  
HETATM   25  H14 UNL     1      -0.981  -2.282   2.091  1.00  0.00           H  
HETATM   26  H15 UNL     1       0.756  -1.608   1.055  1.00  0.00           H  
HETATM   27  H16 UNL     1      -0.154  -1.562  -0.516  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    7   20
CONECT    7    8    9
CONECT    8   21   22   23
CONECT    9   10   11   24
CONECT   10   25
CONECT   11   26   27
END

Synonyms

Value	Source
(+)-(4S,6S)-cis-Carveol	ChEBI
(1S,5S)-Carveol	ChEBI
(4S,6S)-cis-Carveol	ChEBI
(+)-cis-P-Mentha-1,8-dien-6-ol	HMDB
(4S,6S)-P-Mentha-1,8-dien-6-ol	HMDB

Molecular Formula

C₁₀H₁₆O

Average Mass

152.2334

Monoisotopic Mass

152.120115134

IUPAC Name

(1S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol

Traditional Name

(+)-cis-carveol

CAS Registry Number

Not Available

SMILES

CC(=C)[C@H]1CC=C(C)[C@@H](O)C1

InChI Identifier

InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10-/m0/s1

InChI Key

BAVONGHXFVOKBV-UWVGGRQHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Menthane monoterpenoids

Alternative Parents

Substituents

P-menthane monoterpenoid
Monocyclic monoterpenoid
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

carveol (CHEBI:232 )
Cyclic monoterpenes (C11408 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.82 g/L	ALOGPS
logP	2.41	ALOGPS
logP	1.99	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	18.21	ChemAxon
pKa (Strongest Basic)	-1.4	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	1	ChemAxon
Refractivity	48 m³·mol⁻¹	ChemAxon
Polarizability	17.96 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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9200000000-d4716ca54826ec99b28b	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9200000000-d4716ca54826ec99b28b	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0040-9300000000-900d20824e13ff7b371a	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-059l-9420000000-c8fe9a59dae7a88e5d86	2017-10-06	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	splash10-0f79-1900000000-6cbdaa00e43b6a5f1466	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f79-7900000000-f5a0579ac8857d525d07	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-1000-9200000000-7631d4c31e9b10b2e57b	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-6165a03d2d9c9e84c43f	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-fb53bb25a46fab88d48a	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f79-6900000000-985654b955f212c9dee9	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000l-7900000000-14152f364bee2002ab86	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002f-9100000000-c417dcb5d6ff023a5c44	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-33b66b0d611b3c8dca5f	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-c751b1e6b18ebbd8226b	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ue9-0900000000-ff7b348d24f4a9fae768	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0159-5900000000-32379e3babd1cfac9d58	2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
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

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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
Bacteria	Actinobacteria	1	Human

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

HMDB0035622

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

443177

PDB ID

Not Available

ChEBI ID

232

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [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. doi: 10.1194/jlr.R600022-JLR200. 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. doi: 10.1194/jlr.R700005-JLR200. 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). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. 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 (1S,5S)-carveol (MMDBc0054028)

MOL for #<Metabolite:0x00007fecc8e198f0>

3D MOL for #<Metabolite:0x00007fecc8e198f0>

3D SDF for #<Metabolite:0x00007fecc8e198f0>

3D-SDF for #<Metabolite:0x00007fecc8e198f0>

PDB for #<Metabolite:0x00007fecc8e198f0>

3D PDB for #<Metabolite:0x00007fecc8e198f0>

SMILES for #<Metabolite:0x00007fecc8e198f0>

INCHI for #<Metabolite:0x00007fecc8e198f0>

Structure for #<Metabolite:0x00007fecc8e198f0>

3D Structure for #<Metabolite:0x00007fecc8e198f0>