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Record Information

Version

2.0

Creation Date

2015-06-08 15:26:57 -0600

Update Date

2015-07-23 12:07:28 -0600

Secondary Accession Numbers

ECMDB23868

Identification

Name:

Aromatic oxo acid

Description

Structure

MOL SDF PDB SMILES InChI

Synonyms:

(-)-(4R,6S)-trans-Carveol
Carveol

Chemical Formula:

C₁₀H₁₆O

Weight:

Average: 152.2334
Monoisotopic: 152.120115134

InChI Key:

BAVONGHXFVOKBV-ZJUUUORDSA-N

InChI:

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+/m1/s1

CAS number:

Not Available

IUPAC Name:

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

Traditional IUPAC Name:

(-)-trans-carveol

SMILES:

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

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:15389 )
Menthane monoterpenoids (C00964 )
Cyclic monoterpenes (C00964 )
Menthane monoterpenoids (LMPR0102090005 )

Physical Properties

State:

Not Available

Charge:

Melting point:

Not Available

Experimental Properties:

Property	Value	Source

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	18 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations:

Cytoplasm

Reactions:

Aromatic amino acid + alpha-Ketoglutarate <> Aromatic oxo acid + L-Glutamate

SMPDB Pathways:

Lysine biosynthesis	PW000771
Phenylalanine metabolism	PW000921

KEGG Pathways:

Cysteine and methionine metabolism ec00270
Isoquinoline alkaloid biosynthesis ec00950
Lysine biosynthesis ec00300
Metabolic pathways eco01100
Novobiocin biosynthesis ec00401
Phenylalanine metabolism ec00360
Phenylalanine, tyrosine and tryptophan biosynthesis ec00400
Tropane, piperidine and pyridine alkaloid biosynthesis ec00960
Tyrosine metabolism ec00350

EcoCyc Pathways:

Not Available

Concentrations

Not Available

Spectra

Spectra:

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05nf-9700000000-a75055e28480ba00b820	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a5c-9300000000-0497c064b7fcb0223af5	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05nf-9700000000-a75055e28480ba00b820	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a5c-9300000000-0497c064b7fcb0223af5	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05nf-9700000000-a75055e28480ba00b820	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a5c-9300000000-0497c064b7fcb0223af5	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05nf-9700000000-a75055e28480ba00b820	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a5c-9300000000-0497c064b7fcb0223af5	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0040-9300000000-900d20824e13ff7b371a	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-059l-9420000000-c8fe9a59dae7a88e5d86	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f79-1900000000-6cbdaa00e43b6a5f1466	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f79-7900000000-b55dc6268bf1d9facfab	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-1000-9200000000-82efaa1d3034c0a127ad	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-63662b96265d54ab95ac	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-fb53bb25a46fab88d48a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0frl-6900000000-b30096dc2484f9341f67	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-c751b1e6b18ebbd8226b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ue9-0900000000-ff7b348d24f4a9fae768	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0159-5900000000-32379e3babd1cfac9d58	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000l-7900000000-14152f364bee2002ab86	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002f-9100000000-c417dcb5d6ff023a5c44	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-33b66b0d611b3c8dca5f	View in MoNA
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	View in JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	View in JSpectraViewer

References

References:

Not Available

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
CHEBI ID	15389
HMDB ID	HMDB0003450
Pubchem Compound ID	94221
Kegg ID	C00972
ChemSpider ID	85031
Wikipedia ID	Carveol
BioCyc ID	Not Available

Structural search and advanced query search is temporarily unavailable. We are working to fix this issue. Thank you for your support and patience.

Aromatic oxo acid (M2MDB005509)

Structure for #<Compound:0xa3d871d0>