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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:15:15 UTC

Update Date

2022-03-07 02:55:09 UTC

HMDB ID

HMDB0037011

Secondary Accession Numbers

HMDB37011

Metabolite Identification

Common Name

5-Hydroxy-p-mentha-6,8-dien-2-one

Description

5-Hydroxy-p-mentha-6,8-dien-2-one 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. Based on a literature review a small amount of articles have been published on 5-Hydroxy-p-mentha-6,8-dien-2-one.

Structure

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

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    7   10                                                       
CONECT    5    8    9                                                       
CONECT    6    1    2    8                                                  
CONECT    7    3    4    9                                                  
CONECT    8    5    6   10                                                  
CONECT    9    5    7   11                                                  
CONECT   10    4    8   12                                                  
CONECT   11    9                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Hydroxy-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one, 9ci	HMDB

Chemical Formula

C₁₀H₁₄O₂

Average Molecular Weight

166.217

Monoisotopic Molecular Weight

166.099379692

IUPAC Name

4-hydroxy-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one

Traditional Name

4-hydroxy-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one

CAS Registry Number

56423-48-4

SMILES

CC(=C)C1CC(=O)C(C)=CC1O

InChI Identifier

InChI=1S/C10H14O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4,8,10,12H,1,5H2,2-3H3

InChI Key

IQBZOAYOGMNFPL-UHFFFAOYSA-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
Cyclohexenone
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037011)

Source

Endogenous

Endogenous (HMDB: HMDB0037011)

Plant

Plant (HMDB: HMDB0037011)

Animal

Animal (HMDB: HMDB0037011)

Exogenous

Food

Food (HMDB: HMDB0037011)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0037011)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037011)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037011)

Lipid metabolism pathway (HMDB: HMDB0037011)

Cellular process

Cell signaling (HMDB: HMDB0037011)

Biochemical process

Lipid transport (HMDB: HMDB0037011)

Role

Biological role

Energy source (HMDB: HMDB0037011)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037011)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	282.00 to 283.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	9571 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.326 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	10.2 g/L	ALOGPS
logP	0.58	ALOGPS
logP	1.4	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	14.45	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	48.61 m³·mol⁻¹	ChemAxon
Polarizability	18.17 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	140.747	31661259
DarkChem	[M-H]-	133.358	31661259
DeepCCS	[M+H]+	137.882	30932474
DeepCCS	[M-H]-	135.169	30932474
DeepCCS	[M-2H]-	171.607	30932474
DeepCCS	[M+Na]+	147.104	30932474
AllCCS	[M+H]+	136.5	32859911
AllCCS	[M+H-H2O]+	132.1	32859911
AllCCS	[M+NH4]+	140.6	32859911
AllCCS	[M+Na]+	141.7	32859911
AllCCS	[M-H]-	137.8	32859911
AllCCS	[M+Na-2H]-	139.0	32859911
AllCCS	[M+HCOO]-	140.4	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.	4.17 minutes	32390414
Predicted by Siyang on May 30, 2022	9.7184 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.12 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1657.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	289.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	119.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	56.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	300.9 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	397.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	61.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	757.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	332.5 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	960.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	208.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	287.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	359.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	245.5 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	49.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxy-p-mentha-6,8-dien-2-one	CC(=C)C1CC(=O)C(C)=CC1O	2349.8	Standard polar	33892256
5-Hydroxy-p-mentha-6,8-dien-2-one	CC(=C)C1CC(=O)C(C)=CC1O	1372.1	Standard non polar	33892256
5-Hydroxy-p-mentha-6,8-dien-2-one	CC(=C)C1CC(=O)C(C)=CC1O	1380.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxy-p-mentha-6,8-dien-2-one,1TMS,isomer #1	C=C(C)C1CC(=O)C(C)=CC1O[Si](C)(C)C	1482.1	Semi standard non polar	33892256
5-Hydroxy-p-mentha-6,8-dien-2-one,1TMS,isomer #2	C=C(C)C1C=C(O[Si](C)(C)C)C(C)=CC1O	1526.1	Semi standard non polar	33892256
5-Hydroxy-p-mentha-6,8-dien-2-one,2TMS,isomer #1	C=C(C)C1C=C(O[Si](C)(C)C)C(C)=CC1O[Si](C)(C)C	1566.0	Semi standard non polar	33892256
5-Hydroxy-p-mentha-6,8-dien-2-one,2TMS,isomer #1	C=C(C)C1C=C(O[Si](C)(C)C)C(C)=CC1O[Si](C)(C)C	1513.1	Standard non polar	33892256
5-Hydroxy-p-mentha-6,8-dien-2-one,1TBDMS,isomer #1	C=C(C)C1CC(=O)C(C)=CC1O[Si](C)(C)C(C)(C)C	1730.8	Semi standard non polar	33892256
5-Hydroxy-p-mentha-6,8-dien-2-one,1TBDMS,isomer #2	C=C(C)C1C=C(O[Si](C)(C)C(C)(C)C)C(C)=CC1O	1753.4	Semi standard non polar	33892256
5-Hydroxy-p-mentha-6,8-dien-2-one,2TBDMS,isomer #1	C=C(C)C1C=C(O[Si](C)(C)C(C)(C)C)C(C)=CC1O[Si](C)(C)C(C)(C)C	2040.9	Semi standard non polar	33892256
5-Hydroxy-p-mentha-6,8-dien-2-one,2TBDMS,isomer #1	C=C(C)C1C=C(O[Si](C)(C)C(C)(C)C)C(C)=CC1O[Si](C)(C)C(C)(C)C	1892.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-p-mentha-6,8-dien-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-014m-9200000000-29bd757151a5b1f6c580	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-p-mentha-6,8-dien-2-one GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9610000000-5391871dd69bf01cfd0f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-p-mentha-6,8-dien-2-one 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 - 5-Hydroxy-p-mentha-6,8-dien-2-one 10V, Positive-QTOF	splash10-00kb-1900000000-b502d32f4769916eaf87	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-p-mentha-6,8-dien-2-one 20V, Positive-QTOF	splash10-00kb-3900000000-c78e7ec20d99a3a3aad0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-p-mentha-6,8-dien-2-one 40V, Positive-QTOF	splash10-014i-9100000000-74b815699aae96f3c96c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-p-mentha-6,8-dien-2-one 10V, Negative-QTOF	splash10-014i-1900000000-295f7c839a3dcf53bbb2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-p-mentha-6,8-dien-2-one 20V, Negative-QTOF	splash10-014i-2900000000-3ac02f49e7201b624c3b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-p-mentha-6,8-dien-2-one 40V, Negative-QTOF	splash10-00kb-9400000000-ba4a00e90a88edeea2d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-p-mentha-6,8-dien-2-one 10V, Negative-QTOF	splash10-014i-0900000000-20e1f84911225eb5b0ca	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-p-mentha-6,8-dien-2-one 20V, Negative-QTOF	splash10-01ba-2900000000-8390bc7d914624b701e4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-p-mentha-6,8-dien-2-one 40V, Negative-QTOF	splash10-00o1-9300000000-00e41ab45b15aa012d45	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-p-mentha-6,8-dien-2-one 10V, Positive-QTOF	splash10-054k-0900000000-dbacd665c1ac0dfb7f68	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-p-mentha-6,8-dien-2-one 20V, Positive-QTOF	splash10-066u-9800000000-a50d37aab11bb77411a1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-p-mentha-6,8-dien-2-one 40V, Positive-QTOF	splash10-0aou-9400000000-40f0ae3ca8d88499a9de	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB015989

KNApSAcK ID

Not Available

Chemspider ID

35014347

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14379178

PDB ID

Not Available

ChEBI ID

138750

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1620191

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 5-Hydroxy-p-mentha-6,8-dien-2-one (HMDB0037011)

MOL for HMDB0037011 (5-Hydroxy-p-mentha-6,8-dien-2-one)

3D MOL for HMDB0037011 (5-Hydroxy-p-mentha-6,8-dien-2-one)

3D SDF for HMDB0037011 (5-Hydroxy-p-mentha-6,8-dien-2-one)

3D-SDF for HMDB0037011 (5-Hydroxy-p-mentha-6,8-dien-2-one)

PDB for HMDB0037011 (5-Hydroxy-p-mentha-6,8-dien-2-one)

3D PDB for HMDB0037011 (5-Hydroxy-p-mentha-6,8-dien-2-one)

SMILES for HMDB0037011 (5-Hydroxy-p-mentha-6,8-dien-2-one)

INCHI for HMDB0037011 (5-Hydroxy-p-mentha-6,8-dien-2-one)

Structure for HMDB0037011 (5-Hydroxy-p-mentha-6,8-dien-2-one)

3D Structure for HMDB0037011 (5-Hydroxy-p-mentha-6,8-dien-2-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra