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Showing metabocard for 3-Hexen-1-ol (HMDB0030003)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:34:06 UTC
Update Date2023-02-21 17:19:24 UTC
HMDB IDHMDB0030003
Secondary Accession Numbers
  • HMDB30003
Metabolite Identification
Common Name3-Hexen-1-ol
Description3-Hexen-1-ol, also known as 1-hydroxy-3-hexene, is a colourless oily liquid with an intense grassy-green odour of freshly cut green grass and leaves. It is produced in small amounts by most plants and it acts as an attractant to many predatory insects. 3-Hexen-1-ol is a very important aroma compound that is used in fruit and vegetable flavours and in perfumes. The yearly production is about 30 tonnes. 3-Hexen-1-ol is found in black elderberry.
Structure
Data?1676999964
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030003 (3-Hexen-1-ol)


  Mrv1652309272007332D          

  7  6  0  0  0  0            999 V2000
10009.486110007.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.200610007.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.025610007.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.740410007.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.454810007.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.169410007.7791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10008.771110007.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0030003 (3-Hexen-1-ol)

HMDB0030003
     RDKit          3D
3-Hexen-1-ol
 19 18  0  0  0  0  0  0  0  0999 V2000
   -2.8620    0.4957    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575    0.1877   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003   -1.0059   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937   -1.0398    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397    0.1492    0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206   -0.0630   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2105    1.0912   -0.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6618    0.9682    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3912    1.2539   -0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4642   -0.4201    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349   -0.0000   -1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830    1.1113   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -1.9688   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -1.9831    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497    0.1871    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254    1.1058    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1926   -0.1429   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0026   -0.9237    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0166    0.9972   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
M  END
Download

3D SDF for HMDB0030003 (3-Hexen-1-ol)


  Mrv1652309272007332D          

  7  6  0  0  0  0            999 V2000
10009.486110007.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.200610007.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.025610007.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.740410007.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.454810007.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.169410007.7791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10008.771110007.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030003

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/CCO

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-

> <INCHI_KEY>
UFLHIIWVXFIJGU-ARJAWSKDSA-N

> <FORMULA>
C6H12O

> <MOLECULAR_WEIGHT>
100.1589

> <EXACT_MASS>
100.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.279776103805364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-hex-3-en-1-ol

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.3325376193333331

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.791790810402865

> <JCHEM_PKA_STRONGEST_BASIC>
-2.015070699529785

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
32.4535

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cis-3-hexenol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0030003 (3-Hexen-1-ol)

HMDB0030003
     RDKit          3D
3-Hexen-1-ol
 19 18  0  0  0  0  0  0  0  0999 V2000
   -2.8620    0.4957    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575    0.1877   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003   -1.0059   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937   -1.0398    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397    0.1492    0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206   -0.0630   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2105    1.0912   -0.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6618    0.9682    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3912    1.2539   -0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4642   -0.4201    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349   -0.0000   -1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830    1.1113   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -1.9688   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -1.9831    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497    0.1871    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254    1.1058    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1926   -0.1429   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0026   -0.9237    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0166    0.9972   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
M  END
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PDB for HMDB0030003 (3-Hexen-1-ol)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8684.3748681.188   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8685.7088680.418   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8687.2488680.418   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8688.5828681.188   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8689.9168680.418   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    8691.2508681.188   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8683.0398680.417   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    1                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0030003 (3-Hexen-1-ol)

COMPND    HMDB0030003
HETATM    1  C1  UNL     1      -2.862   0.496   0.147  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.558   0.188  -0.602  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.900  -1.006  -0.106  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.294  -1.040   0.404  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.140   0.149   0.542  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.421  -0.063  -0.257  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.211   1.091  -0.106  1.00  0.00           O  
HETATM    8  H1  UNL     1      -2.662   0.968   1.120  1.00  0.00           H  
HETATM    9  H2  UNL     1      -3.391   1.254  -0.483  1.00  0.00           H  
HETATM   10  H3  UNL     1      -3.464  -0.420   0.232  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.935  -0.000  -1.662  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.983   1.111  -0.661  1.00  0.00           H  
HETATM   13  H6  UNL     1      -1.440  -1.969  -0.157  1.00  0.00           H  
HETATM   14  H7  UNL     1       0.743  -1.983   0.766  1.00  0.00           H  
HETATM   15  H8  UNL     1       1.450   0.187   1.630  1.00  0.00           H  
HETATM   16  H9  UNL     1       0.725   1.106   0.270  1.00  0.00           H  
HETATM   17  H10 UNL     1       2.193  -0.143  -1.337  1.00  0.00           H  
HETATM   18  H11 UNL     1       3.003  -0.924   0.104  1.00  0.00           H  
HETATM   19  H12 UNL     1       4.017   0.997  -0.660  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4    4   13
CONECT    4    5   14
CONECT    5    6   15   16
CONECT    6    7   17   18
CONECT    7   19
END
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SMILES for HMDB0030003 (3-Hexen-1-ol)

CC\C=C/CCO
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INCHI for HMDB0030003 (3-Hexen-1-ol)

InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(3Z)-3-Hexen-1-olChEBI
(3Z)-Hex-3-en-1-olChEBI
(Z)-3-Hexen-1-olChEBI
BlatteralkoholChEBI
cis-3-Hexen-1-olChEBI
Leaf alcoholChEBI
(Z)-3-Hexeno1MeSH
3-Hexen-1-ol, (Z)-isomerMeSH
cis-3-HexenolMeSH
3-Hexen-1-olMeSH, KEGG
(3Z)-HexenolHMDB
(Z)-3-HexenolHMDB
(Z)-Hex-3-en-1-olHMDB
1-Hydroxy-3-hexeneHMDB
3Z-Hexen-1-olHMDB
beta-gamma-HexenolHMDB
cis-1-Hydroxy-3-hexeneHMDB
cis-3-Hexene-1-olHMDB
cis-3-Hexenyl alcoholHMDB
β-γ-HexenolHMDB
Folic alcoholPhytoBank
Green leaf alcoholPhytoBank
cis-Hex-3-en-1-olPhytoBank
Chemical FormulaC6H12O
Average Molecular Weight100.1589
Monoisotopic Molecular Weight100.088815006
IUPAC Name(3Z)-hex-3-en-1-ol
Traditional Namecis-3-hexenol
CAS Registry Number928-96-1
SMILES
CC\C=C/CCO
InChI Identifier
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-
InChI KeyUFLHIIWVXFIJGU-ARJAWSKDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point156.50 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility16000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.697 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility16.2 g/LALOGPS
logP1.69ALOGPS
logP1.33ChemAxon
logS-0.79ALOGPS
pKa (Strongest Acidic)16.79ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity32.45 m³·mol⁻¹ChemAxon
Polarizability12.28 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]+121.77431661259
DarkChem[M-H]-115.18331661259
DeepCCS[M+H]+123.88630932474
DeepCCS[M-H]-121.40630932474
DeepCCS[M-2H]-157.42530932474
DeepCCS[M+Na]+132.17730932474
AllCCS[M+H]+125.132859911
AllCCS[M+H-H2O]+120.732859911
AllCCS[M+NH4]+129.232859911
AllCCS[M+Na]+130.432859911
AllCCS[M-H]-130.532859911
AllCCS[M+Na-2H]-134.332859911
AllCCS[M+HCOO]-138.632859911

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, 2022.3.12 minutes32390414
Predicted by Siyang on May 30, 202210.5348 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.42 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid37.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1485.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid328.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid121.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid231.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid120.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid387.8 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 Acid377.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)95.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid872.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid326.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1010.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid278.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid300.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate424.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA278.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water36.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Hexen-1-olCC\C=C/CCO1340.9Standard polar33892256
3-Hexen-1-olCC\C=C/CCO840.2Standard non polar33892256
3-Hexen-1-olCC\C=C/CCO863.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Hexen-1-ol,1TMS,isomer #1CC/C=C\CCO[Si](C)(C)C995.8Semi standard non polar33892256
3-Hexen-1-ol,1TBDMS,isomer #1CC/C=C\CCO[Si](C)(C)C(C)(C)C1200.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3-Hexen-1-ol EI-B (Non-derivatized)splash10-00l6-9000000000-54ee041e574aedb72ec12017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Hexen-1-ol EI-B (Non-derivatized)splash10-00kf-9000000000-3930494d4cdcbeff30de2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Hexen-1-ol EI-B (Non-derivatized)splash10-00l6-9000000000-54ee041e574aedb72ec12018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Hexen-1-ol EI-B (Non-derivatized)splash10-00kf-9000000000-3930494d4cdcbeff30de2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hexen-1-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pvl-9000000000-98dcc9fd68f2a94b04862016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hexen-1-ol GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9200000000-338134b6dd87472ddcd62017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hexen-1-ol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hexen-1-ol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-014l-9000000000-5622c90de0e7476ece502015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexen-1-ol 10V, Positive-QTOFsplash10-0f89-9600000000-3331cb74588b75ccc6b02016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexen-1-ol 20V, Positive-QTOFsplash10-001i-9200000000-d2497aba2144909b82de2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexen-1-ol 40V, Positive-QTOFsplash10-052f-9000000000-a37fe1e4c1e79fc8f47c2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexen-1-ol 10V, Negative-QTOFsplash10-0002-9000000000-04ee26e1d76a08ecd25b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexen-1-ol 20V, Negative-QTOFsplash10-0002-9000000000-f9a77a1598d22451fda42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexen-1-ol 40V, Negative-QTOFsplash10-00l7-9000000000-581b5f1f1575ce7ca0d92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexen-1-ol 10V, Positive-QTOFsplash10-0apl-9000000000-642389f113888c5ed2592021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexen-1-ol 20V, Positive-QTOFsplash10-0a4i-9000000000-9772027f35e4f40985722021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexen-1-ol 40V, Positive-QTOFsplash10-0a4r-9000000000-6d54f605cc9d67d182a82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexen-1-ol 10V, Negative-QTOFsplash10-0002-9000000000-658fe53778817eb823012021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexen-1-ol 20V, Negative-QTOFsplash10-001j-9000000000-e4909a87b286f17e5bc52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hexen-1-ol 40V, Negative-QTOFsplash10-0gbc-9000000000-199292b1321498e289042021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
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 IDFDB008091
KNApSAcK IDC00000356
Chemspider ID21105914
KEGG Compound IDC08492
BioCyc IDCIS-3-HEXENOL
BiGG IDNot Available
Wikipedia LinkCis-3-Hexen-1-ol
METLIN IDNot Available
PubChem Compound5281167
PDB IDNot Available
ChEBI ID28857
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1005931
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.