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Showing metabocard for Isoprenyl alcohol (HMDB0033854)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:37:43 UTC
Update Date2023-02-21 17:23:42 UTC
HMDB IDHMDB0033854
Secondary Accession Numbers
  • HMDB33854
Metabolite Identification
Common NameIsoprenyl alcohol
DescriptionIsoprenyl alcohol, also known as CH2=chc(CH3)2oh or methylbutenol, 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). Isoprenyl alcohol is an earthy, herbal, and oily tasting compound. isoprenyl alcohol has been detected, but not quantified, in a few different foods, such as blackcurrants, citrus, and fruits. This could make isoprenyl alcohol a potential biomarker for the consumption of these foods. A tertiary alcohol that is 3-methylbut-1-ene carrying a hydroxy substituent at position 3.
Structure
Data?1677000221
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033854 (Isoprenyl alcohol)


  Mrv1652305271900172D          

  6  5  0  0  0  0            999 V2000
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
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3D MOL for HMDB0033854 (Isoprenyl alcohol)

HMDB0033854
     RDKit          3D
Isoprenyl alcohol
 16 15  0  0  0  0  0  0  0  0999 V2000
    1.8478   -0.8647    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405   -0.1829   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316    0.0190   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078    1.4663   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010   -0.8525    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264   -0.2193   -1.7269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9090   -0.9661    0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693   -1.3172    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368    0.2766   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859    2.1475   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827    1.6345    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820    1.6537    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119   -1.0343    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713   -1.8533    0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129   -0.3322    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3537    0.4251   -1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  4 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
M  END
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3D SDF for HMDB0033854 (Isoprenyl alcohol)


  Mrv1652305271900172D          

  6  5  0  0  0  0            999 V2000
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033854

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3

> <INCHI_KEY>
HNVRRHSXBLFLIG-UHFFFAOYSA-N

> <FORMULA>
C5H10O

> <MOLECULAR_WEIGHT>
86.1323

> <EXACT_MASS>
86.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.069133405835554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylbut-3-en-2-ol

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
0.9098244476666667

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.836653549736603

> <JCHEM_PKA_STRONGEST_BASIC>
-1.55804773734521

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
26.480999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-buten-2-ol, 2-methyl-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0033854 (Isoprenyl alcohol)

HMDB0033854
     RDKit          3D
Isoprenyl alcohol
 16 15  0  0  0  0  0  0  0  0999 V2000
    1.8478   -0.8647    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405   -0.1829   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316    0.0190   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078    1.4663   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010   -0.8525    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264   -0.2193   -1.7269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9090   -0.9661    0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693   -1.3172    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368    0.2766   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859    2.1475   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827    1.6345    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820    1.6537    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119   -1.0343    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713   -1.8533    0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129   -0.3322    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3537    0.4251   -1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  4 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
M  END
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PDB for HMDB0033854 (Isoprenyl alcohol)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       2.874   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    5                                                            
CONECT    4    1    5                                                       
CONECT    5    2    3    4    6                                             
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0033854 (Isoprenyl alcohol)

COMPND    HMDB0033854
HETATM    1  C1  UNL     1       1.848  -0.865   0.604  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.240  -0.183  -0.333  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.232   0.019  -0.407  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.508   1.466  -0.030  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.001  -0.852   0.521  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.626  -0.219  -1.727  1.00  0.00           O  
HETATM    7  H1  UNL     1       2.909  -0.966   0.590  1.00  0.00           H  
HETATM    8  H2  UNL     1       1.269  -1.317   1.382  1.00  0.00           H  
HETATM    9  H3  UNL     1       1.837   0.277  -1.125  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.086   2.147  -0.803  1.00  0.00           H  
HETATM   11  H5  UNL     1      -1.583   1.635   0.136  1.00  0.00           H  
HETATM   12  H6  UNL     1       0.082   1.654   0.901  1.00  0.00           H  
HETATM   13  H7  UNL     1      -2.012  -1.034   0.058  1.00  0.00           H  
HETATM   14  H8  UNL     1      -0.571  -1.853   0.685  1.00  0.00           H  
HETATM   15  H9  UNL     1      -1.213  -0.332   1.499  1.00  0.00           H  
HETATM   16  H10 UNL     1      -1.354   0.425  -1.950  1.00  0.00           H  
CONECT    1    2    2    7    8
CONECT    2    3    9
CONECT    3    4    5    6
CONECT    4   10   11   12
CONECT    5   13   14   15
CONECT    6   16
END
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SMILES for HMDB0033854 (Isoprenyl alcohol)

CC(C)(O)C=C
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INCHI for HMDB0033854 (Isoprenyl alcohol)

InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,1-Dimethyl-2-propen-1-olChEBI
1,1-Dimethyl-2-propenolChEBI
1,1-Dimethyl-2-propenyl alcohoChEBI
1,1-Dimethylallyl alcoholChEBI
2-Methyl but-3-ene-2-olChEBI
2-Methyl-2-hydroxy-3-buteneChEBI
2-Methyl-3-buten-2-olChEBI
2-Methyl-3-buten-2-yl alcoholChEBI
3-Hydroxy-3-methyl-1-buteneChEBI
3-Hydroxy-3-methylbuteneChEBI
3-Methyl-1-buten-3-olChEBI
alpha,alpha-Dimethylallyl alcoholChEBI
CH2=chc(CH3)2ohChEBI
DimethylvinylcarbinolChEBI
DimethylvinylmethanolChEBI
MethylbutenolChEBI
VinyldimethylcarbinolChEBI
a,a-Dimethylallyl alcoholGenerator
Α,α-dimethylallyl alcoholGenerator
1, 1-Dimethyl-2-propenolHMDB
1, 1-Dimethylallyl alcoholHMDB
1,1-Dimethyl-2-propanolHMDB
1,1-Dimethylallyl alcholHMDB
2-Methyl-3-butene-2-olHMDB
2-Methylbut-3-en-2-olHMDB
3-Butyn-2-ol, 2-methyl- (8ci,9ci)HMDB
3-Methyl-1-butene-3-olHMDB
3-Methyl-buten-(1)-ol-(3)HMDB
3-Hydroxy-3-methylbutene, titanium saltMeSH, HMDB
3-Hydroxy-3-methylbutene, tantalum saltMeSH, HMDB
3-Hydroxy-3-methylbutene, aluminum saltMeSH, HMDB
3-Hydroxy-3-methylbutene, geranium (4+) saltMeSH, HMDB
3-Hydroxy-3-methylbutene, niobium (5+) saltMeSH, HMDB
Isoprenyl alcoholChEBI
Chemical FormulaC5H10O
Average Molecular Weight86.1323
Monoisotopic Molecular Weight86.073164942
IUPAC Name2-methylbut-3-en-2-ol
Traditional Name3-buten-2-ol, 2-methyl-
CAS Registry Number115-18-4
SMILES
CC(C)(O)C=C
InChI Identifier
InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3
InChI KeyHNVRRHSXBLFLIG-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 ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-28 °CNot Available
Boiling Point97.00 to 99.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1000 mg/mLNot Available
LogP0.892 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility29.4 g/LALOGPS
logP1.2ALOGPS
logP0.91ChemAxon
logS-0.47ALOGPS
pKa (Strongest Acidic)17.84ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity26.48 m³·mol⁻¹ChemAxon
Polarizability10.07 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+116.21931661259
DarkChem[M-H]-111.70131661259
DeepCCS[M+H]+122.21330932474
DeepCCS[M-H]-119.63330932474
DeepCCS[M-2H]-155.84930932474
DeepCCS[M+Na]+130.44930932474
AllCCS[M+H]+121.132859911
AllCCS[M+H-H2O]+116.632859911
AllCCS[M+NH4]+125.332859911
AllCCS[M+Na]+126.532859911
AllCCS[M-H]-126.632859911
AllCCS[M+Na-2H]-131.332859911
AllCCS[M+HCOO]-136.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.1.61 minutes32390414
Predicted by Siyang on May 30, 20228.8537 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.39 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid115.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1256.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid320.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid104.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid206.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid51.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid287.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid295.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)110.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid652.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid88.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid632.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid220.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid229.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate424.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA308.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water58.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Isoprenyl alcoholCC(C)(O)C=C984.0Standard polar33892256
Isoprenyl alcoholCC(C)(O)C=C593.9Standard non polar33892256
Isoprenyl alcoholCC(C)(O)C=C595.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Isoprenyl alcohol,1TMS,isomer #1C=CC(C)(C)O[Si](C)(C)C755.8Semi standard non polar33892256
Isoprenyl alcohol,1TBDMS,isomer #1C=CC(C)(C)O[Si](C)(C)C(C)(C)C986.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isoprenyl alcohol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0adl-9000000000-d70a3ec2038d4a4bacff2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoprenyl alcohol GC-MS (1 TMS) - 70eV, Positivesplash10-009f-9300000000-efc01b641b807f346e9a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoprenyl alcohol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-00dl-9000000000-8dbe4fbdeca8fb3eb68e2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoprenyl alcohol 10V, Positive-QTOFsplash10-014i-9000000000-86a9d9f2cfe6736f75f52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoprenyl alcohol 20V, Positive-QTOFsplash10-014i-9000000000-1d12d0cf92a49c0e52052016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoprenyl alcohol 40V, Positive-QTOFsplash10-0uxr-9000000000-832cf6ed4f4d380850212016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoprenyl alcohol 10V, Negative-QTOFsplash10-000i-9000000000-91737f48e8c01dd76f402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoprenyl alcohol 20V, Negative-QTOFsplash10-00kr-9000000000-7258d8b666127480a11f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoprenyl alcohol 40V, Negative-QTOFsplash10-014i-9000000000-5c162d0dd2c1dc8d99ed2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoprenyl alcohol 10V, Positive-QTOFsplash10-014i-9000000000-50a1a2960709c5f19bef2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoprenyl alcohol 20V, Positive-QTOFsplash10-014l-9000000000-a45a5647a91fd1bb55a82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoprenyl alcohol 40V, Positive-QTOFsplash10-0uxr-9000000000-676ad0e6fda3b7b197752021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoprenyl alcohol 10V, Negative-QTOFsplash10-000i-9000000000-2091e44a102d8284a8132021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoprenyl alcohol 20V, Negative-QTOFsplash10-000i-9000000000-16e831cea0512cdc6efd2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoprenyl alcohol 40V, Negative-QTOFsplash10-0uxr-9000000000-7b6ecebd059861a614c82021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012034
KNApSAcK IDC00035905
Chemspider ID7959
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8257
PDB IDNot Available
ChEBI ID132752
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1040251
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .