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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:10:26 UTC

Update Date

2023-02-21 17:25:04 UTC

HMDB ID

HMDB0036107

Secondary Accession Numbers

HMDB36107

Metabolite Identification

Common Name

Myrcenol

Description

Myrcenol belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). Myrcenol is a citrus, floral, and fresh tasting compound. Myrcenol has been detected, but not quantified in, grapes (Vitis) and sweet basils (Ocimum basilicum). This could make myrcenol a potential biomarker for the consumption of these foods. Myrcenol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Myrcenol.

Structure

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

HMDB0036107
     RDKit          3D
Myrcenol
 29 28  0  0  0  0  0  0  0  0999 V2000
    1.7265    2.5515    1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204    1.5542    2.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788    0.1881    1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161   -0.7573    2.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784   -0.2703    0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -0.1846    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410   -0.6765   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283   -0.6493   -1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4154    0.7319   -1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069   -1.1107   -2.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4928   -1.5292   -0.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462    2.5291    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001    3.5673    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6802    1.7591    3.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728   -0.4936    3.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003   -1.7744    2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489    0.4758   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190   -1.2847    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486   -0.8776    1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2526    0.8042    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171   -1.7337   -1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317   -0.0805   -1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854    0.8102   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    1.5320   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    0.9164   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999   -0.3921   -3.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7121   -2.1407   -2.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053   -1.1448   -2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470   -2.3200   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
M  END

HMDB0036107
     RDKit          3D
Myrcenol
 29 28  0  0  0  0  0  0  0  0999 V2000
    1.7265    2.5515    1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204    1.5542    2.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788    0.1881    1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161   -0.7573    2.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784   -0.2703    0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -0.1846    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410   -0.6765   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283   -0.6493   -1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4154    0.7319   -1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069   -1.1107   -2.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4928   -1.5292   -0.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462    2.5291    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001    3.5673    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6802    1.7591    3.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728   -0.4936    3.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003   -1.7744    2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489    0.4758   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190   -1.2847    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486   -0.8776    1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2526    0.8042    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171   -1.7337   -1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317   -0.0805   -1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854    0.8102   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    1.5320   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    0.9164   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999   -0.3921   -3.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7121   -2.1407   -2.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053   -1.1448   -2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470   -2.3200   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
M  END

COMPND    HMDB0036107
HETATM    1  C1  UNL     1       1.727   2.552   1.437  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.220   1.554   2.125  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.179   0.188   1.665  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.716  -0.757   2.410  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.578  -0.270   0.385  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.079  -0.185   0.341  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.341  -0.676  -1.028  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.828  -0.649  -1.224  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.415   0.732  -1.084  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.107  -1.111  -2.642  1.00  0.00           C  
HETATM   11  O1  UNL     1      -2.493  -1.529  -0.376  1.00  0.00           O  
HETATM   12  H1  UNL     1       1.246   2.529   0.491  1.00  0.00           H  
HETATM   13  H2  UNL     1       1.800   3.567   1.866  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.680   1.759   3.078  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.173  -0.494   3.341  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.700  -1.774   2.097  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.949   0.476  -0.382  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.919  -1.285   0.101  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.349  -0.878   1.114  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.253   0.804   0.604  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.017  -1.734  -1.101  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.132  -0.080  -1.814  1.00  0.00           H  
HETATM   23  H12 UNL     1      -3.385   0.810  -1.618  1.00  0.00           H  
HETATM   24  H13 UNL     1      -1.748   1.532  -1.453  1.00  0.00           H  
HETATM   25  H14 UNL     1      -2.598   0.916  -0.020  1.00  0.00           H  
HETATM   26  H15 UNL     1      -1.700  -0.392  -3.390  1.00  0.00           H  
HETATM   27  H16 UNL     1      -1.712  -2.141  -2.814  1.00  0.00           H  
HETATM   28  H17 UNL     1      -3.205  -1.145  -2.833  1.00  0.00           H  
HETATM   29  H18 UNL     1      -1.947  -2.320  -0.152  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3   14
CONECT    3    4    4    5
CONECT    4   15   16
CONECT    5    6   17   18
CONECT    6    7   19   20
CONECT    7    8   21   22
CONECT    8    9   10   11
CONECT    9   23   24   25
CONECT   10   26   27   28
CONECT   11   29
END

HMDB0036107
     RDKit          3D
Myrcenol
 29 28  0  0  0  0  0  0  0  0999 V2000
    1.7265    2.5515    1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204    1.5542    2.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788    0.1881    1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161   -0.7573    2.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784   -0.2703    0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -0.1846    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410   -0.6765   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283   -0.6493   -1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4154    0.7319   -1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069   -1.1107   -2.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4928   -1.5292   -0.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462    2.5291    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001    3.5673    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6802    1.7591    3.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728   -0.4936    3.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003   -1.7744    2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489    0.4758   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190   -1.2847    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486   -0.8776    1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2526    0.8042    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171   -1.7337   -1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317   -0.0805   -1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854    0.8102   -1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    1.5320   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    0.9164   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999   -0.3921   -3.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7121   -2.1407   -2.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053   -1.1448   -2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470   -2.3200   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methyl-6-methyleneoct-7-en-2-ol	MeSH
3-Methylene-7-methyl-1-octen-7-ol	MeSH
7-Hydroxy-7-methyl-3-methylene-1-octene	MeSH
7-Methyl-3-methylene-1-octen-7-ol	MeSH
2-Methyl-6-methylene-7-octen-2-ol	HMDB
2-Methyl-6-methylene-7-octen-4-ol	HMDB

Chemical Formula

C₁₀H₁₈O

Average Molecular Weight

154.2493

Monoisotopic Molecular Weight

154.135765198

IUPAC Name

2-methyl-6-methylideneoct-7-en-2-ol

Traditional Name

myrcenol

CAS Registry Number

543-39-5

SMILES

CC(C)(O)CCCC(=C)C=C

InChI Identifier

InChI=1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h5,11H,1-2,6-8H2,3-4H3

InChI Key

DUNCVNHORHNONW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Tertiary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Tertiary alcohol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tertiary alcohol (CHEBI:87529 )
monoterpenoid (CHEBI:87529 )

Ontology

Cellular substructure

Membrane (HMDB: HMDB0036107)
Cell membrane (HMDB: HMDB0036107)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036107)

Source

Exogenous

Exogenous (HMDB: HMDB0036107)

Food

Food (HMDB: HMDB0036107)

Fruit

Berry

Grape (FooDB: FOOD00369)

Herb and spice

Herb

Sweet basil (FooDB: FOOD00119)

Endogenous

Plant

Plant (HMDB: HMDB0036107)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036107)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	99.00 to 100.00 °C. @ 10.00 mm Hg	The Good Scents Company Information System
Water Solubility	260.9 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.613 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.26 g/L	ALOGPS
logP	3.03	ALOGPS
logP	2.47	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	18.61	ChemAxon
pKa (Strongest Basic)	-1.2	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	5	ChemAxon
Refractivity	49.37 m³·mol⁻¹	ChemAxon
Polarizability	19.04 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	135.816	31661259
DarkChem	[M-H]-	132.376	31661259
DeepCCS	[M+H]+	138.406	30932474
DeepCCS	[M-H]-	134.66	30932474
DeepCCS	[M-2H]-	172.072	30932474
DeepCCS	[M+Na]+	147.61	30932474
AllCCS	[M+H]+	138.7	32859911
AllCCS	[M+H-H2O]+	134.7	32859911
AllCCS	[M+NH4]+	142.5	32859911
AllCCS	[M+Na]+	143.5	32859911
AllCCS	[M-H]-	138.3	32859911
AllCCS	[M+Na-2H]-	140.4	32859911
AllCCS	[M+HCOO]-	142.7	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. Predicted by Afia on May 17, 2022.	4.85 minutes	32390414
Predicted by Siyang on May 30, 2022	15.7772 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.2 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	28.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2126.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	503.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	185.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	303.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	247.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	690.9 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	778.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	157.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1297.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	422.3 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	1370.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	512.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	386.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	519.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	569.5 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	9.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Myrcenol	CC(C)(O)CCCC(=C)C=C	1580.4	Standard polar	33892256
Myrcenol	CC(C)(O)CCCC(=C)C=C	1095.5	Standard non polar	33892256
Myrcenol	CC(C)(O)CCCC(=C)C=C	1130.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Myrcenol,1TMS,isomer #1	C=CC(=C)CCCC(C)(C)O[Si](C)(C)C	1251.0	Semi standard non polar	33892256
Myrcenol,1TBDMS,isomer #1	C=CC(=C)CCCC(C)(C)O[Si](C)(C)C(C)(C)C	1474.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Myrcenol EI-B (Non-derivatized)	splash10-0536-9000000000-a3e3c12bf43c30f0cae0	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Myrcenol EI-B (Non-derivatized)	splash10-0536-9000000000-a3e3c12bf43c30f0cae0	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myrcenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9100000000-dfe03ca338f5f083a501	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myrcenol GC-MS (1 TMS) - 70eV, Positive	splash10-001i-9610000000-35cf0ee0ae9619e9be88	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myrcenol 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 - Myrcenol 10V, Positive-QTOF	splash10-000i-2900000000-1914207e83918a5a3f0a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrcenol 20V, Positive-QTOF	splash10-000i-9800000000-4221ef722fabba1acc4c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrcenol 40V, Positive-QTOF	splash10-0uyi-9100000000-123a1507bde1c53c8de7	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrcenol 10V, Negative-QTOF	splash10-0udi-0900000000-03d251f828e8edcc1246	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrcenol 20V, Negative-QTOF	splash10-0udr-1900000000-d64d4f18b034567f74e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrcenol 40V, Negative-QTOF	splash10-00kr-9800000000-872f22fb0bc322dda389	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrcenol 10V, Negative-QTOF	splash10-0udi-0900000000-79358793a3901fc9e9f0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrcenol 20V, Negative-QTOF	splash10-0zfr-5900000000-932ae53c46bc9d8405c1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrcenol 40V, Negative-QTOF	splash10-0gb9-9100000000-d4cf20c7b96f66b18939	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrcenol 10V, Positive-QTOF	splash10-001i-9200000000-a48ee9e78799f646491e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrcenol 20V, Positive-QTOF	splash10-00pj-9000000000-d7da704130ac988aa567	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrcenol 40V, Positive-QTOF	splash10-016r-9000000000-78eae88b2185d77394c9	2021-09-23	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB014951

KNApSAcK ID

C00055999

Chemspider ID

10510

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Myrcenol

METLIN ID

Not Available

PubChem Compound

10975

PDB ID

Not Available

ChEBI ID

87529

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1047641

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Myrcenol (HMDB0036107)

MOL for HMDB0036107 (Myrcenol)

3D MOL for HMDB0036107 (Myrcenol)

3D SDF for HMDB0036107 (Myrcenol)

3D-SDF for HMDB0036107 (Myrcenol)

PDB for HMDB0036107 (Myrcenol)

3D PDB for HMDB0036107 (Myrcenol)

SMILES for HMDB0036107 (Myrcenol)

INCHI for HMDB0036107 (Myrcenol)

Structure for HMDB0036107 (Myrcenol)

3D Structure for HMDB0036107 (Myrcenol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra