Hmdb loader

Showing metabocard for 1-Hexanol (HMDB0012971)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (33) Show 33 proteinsXML
enzymes (33) Show 33 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2009-07-25 00:10:50 UTC
Update Date2023-02-21 17:17:52 UTC
HMDB IDHMDB0012971
Secondary Accession Numbers
  • HMDB12971
Metabolite Identification
Common Name1-Hexanol
Description1-Hexanol is an organic alcohol with a six carbon chain and a condensed structural formula of CH3(CH2)5OH. This colorless liquid is slightly soluble in water, but miscible with ether and ethanol. Two additional straight chain isomers of 1-hexanol exist, 2-hexanol and 3-hexanol, both of which differ by the location of the hydroxyl group. Many isomeric alcohols have the formula C6H13OH. 1-hexanol is believed to be a component of the odour of freshly mown grass. It is used in the perfume industry.
Structure
Data?1676999872
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012971 (1-Hexanol)


  Mrv1652303202019022D          

  7  6  0  0  0  0            999 V2000
   -2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
  6  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0012971 (1-Hexanol)

HMDB0012971
     RDKit          3D
1-Hexanol
 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.0635   -0.5826   -0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5625   -0.7255   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124    0.6813   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4748    0.6936    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349   -0.0160   -1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243    0.0554   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103   -0.5563    0.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781    0.2968    0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395   -0.3580   -1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6214   -1.4711   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056   -1.1629    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845   -1.3145   -0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550    1.2236    0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026    1.2030   -1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821    1.7235    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899    0.2174    1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884    0.5750   -1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9002   -1.0369   -1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655    1.1385   -0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279   -0.3539   -1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8267   -0.2302    0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  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
  3 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
M  END
Download

3D SDF for HMDB0012971 (1-Hexanol)


  Mrv1652303202019022D          

  7  6  0  0  0  0            999 V2000
   -2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012971

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3

> <INCHI_KEY>
ZSIAUFGUXNUGDI-UHFFFAOYSA-N

> <FORMULA>
C6H14O

> <MOLECULAR_WEIGHT>
102.1748

> <EXACT_MASS>
102.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
13.270253988639562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexan-1-ol

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.6944592760000001

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.843942866485467

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922593901992567

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
31.336899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0012971 (1-Hexanol)

HMDB0012971
     RDKit          3D
1-Hexanol
 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.0635   -0.5826   -0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5625   -0.7255   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124    0.6813   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4748    0.6936    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349   -0.0160   -1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243    0.0554   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103   -0.5563    0.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781    0.2968    0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395   -0.3580   -1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6214   -1.4711   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056   -1.1629    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845   -1.3145   -0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550    1.2236    0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026    1.2030   -1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821    1.7235    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899    0.2174    1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884    0.5750   -1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9002   -1.0369   -1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655    1.1385   -0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279   -0.3539   -1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8267   -0.2302    0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  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
  3 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
M  END
Download

PDB for HMDB0012971 (1-Hexanol)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      -4.001  -0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.385   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001  -0.385   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
Download

3D PDB for HMDB0012971 (1-Hexanol)

COMPND    HMDB0012971
HETATM    1  C1  UNL     1      -3.063  -0.583  -0.392  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.562  -0.726  -0.175  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.012   0.681  -0.120  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.475   0.694   0.097  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.235  -0.016  -1.003  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.724   0.055  -0.694  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.010  -0.556   0.525  1.00  0.00           O  
HETATM    8  H1  UNL     1      -3.378   0.297   0.213  1.00  0.00           H  
HETATM    9  H2  UNL     1      -3.240  -0.358  -1.463  1.00  0.00           H  
HETATM   10  H3  UNL     1      -3.621  -1.471  -0.081  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.406  -1.163   0.838  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.085  -1.314  -0.954  1.00  0.00           H  
HETATM   13  H6  UNL     1      -1.455   1.224   0.757  1.00  0.00           H  
HETATM   14  H7  UNL     1      -1.303   1.203  -1.060  1.00  0.00           H  
HETATM   15  H8  UNL     1       0.882   1.724   0.178  1.00  0.00           H  
HETATM   16  H9  UNL     1       0.690   0.217   1.089  1.00  0.00           H  
HETATM   17  H10 UNL     1       1.088   0.575  -1.940  1.00  0.00           H  
HETATM   18  H11 UNL     1       0.900  -1.037  -1.196  1.00  0.00           H  
HETATM   19  H12 UNL     1       2.966   1.139  -0.610  1.00  0.00           H  
HETATM   20  H13 UNL     1       3.328  -0.354  -1.521  1.00  0.00           H  
HETATM   21  H14 UNL     1       3.827  -0.230   0.941  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4   13   14
CONECT    4    5   15   16
CONECT    5    6   17   18
CONECT    6    7   19   20
CONECT    7   21
END
Download

SMILES for HMDB0012971 (1-Hexanol)

CCCCCCO
Download

INCHI for HMDB0012971 (1-Hexanol)

InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Hexyl alcoholChEBI
1-HydroxyhexaneChEBI
Caproic alcoholChEBI
HexanolChEBI
N-Hexyl alcoholChEBI
1-Hexanol, aluminum saltMeSH
N-HexanolMeSH
Alcohol C-6HMDB
Alcohol(C6)HMDB
AmylcarbinolHMDB
BHLHMDB
C6 AlcoholHMDB
Caproyl alcoholHMDB
Cyclohexan-1-olHMDB
CyclohexanolHMDB
Epal 6HMDB
Exxal 6HMDB
Fatty alcohol(C6)HMDB
HEXHMDB
HexahydrophenolHMDB
HexalinHMDB
Hexan-1-olHMDB
Hexanol-(1)HMDB
Hexanol-CMPDHMDB
Hexyl alcoholHMDB
Hexyl alcohol (natural)HMDB
Hexyl alcohol, activeHMDB
N-Hexan-1-olHMDB
N-HexenolHMDB
PentylcarbinolHMDB
1-HexanolMeSH
Chemical FormulaC6H14O
Average Molecular Weight102.1748
Monoisotopic Molecular Weight102.10446507
IUPAC Namehexan-1-ol
Traditional Namehexanol
CAS Registry Number111-27-3
SMILES
CCCCCCO
InChI Identifier
InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
InChI KeyZSIAUFGUXNUGDI-UHFFFAOYSA-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
Not AvailableNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-44.6 °CNot Available
Boiling Point156.00 to 157.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility6885 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.03HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility8.22 g/LALOGPS
logP2.03ALOGPS
logP1.69ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity31.34 m³·mol⁻¹ChemAxon
Polarizability13.27 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]+122.41231661259
DarkChem[M-H]-118.07831661259
DeepCCS[M+H]+131.75730932474
DeepCCS[M-H]-129.71130932474
DeepCCS[M-2H]-165.52530932474
DeepCCS[M+Na]+140.18330932474
AllCCS[M+H]+125.832859911
AllCCS[M+H-H2O]+121.532859911
AllCCS[M+NH4]+129.932859911
AllCCS[M+Na]+131.132859911
AllCCS[M-H]-130.632859911
AllCCS[M+Na-2H]-134.532859911
AllCCS[M+HCOO]-138.732859911

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, 2022.3.41 minutes32390414
Predicted by Siyang on May 30, 202211.7397 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.59 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid30.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1652.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid382.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid137.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid240.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid267.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid469.5 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 Acid479.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)108.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid999.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid333.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1168.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid344.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid327.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate440.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA348.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water56.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-HexanolCCCCCCO1321.2Standard polar33892256
1-HexanolCCCCCCO858.6Standard non polar33892256
1-HexanolCCCCCCO870.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Hexanol,1TMS,isomer #1CCCCCCO[Si](C)(C)C985.1Semi standard non polar33892256
1-Hexanol,1TBDMS,isomer #1CCCCCCO[Si](C)(C)C(C)(C)C1194.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-Hexanol EI-B (Non-derivatized)splash10-0a4l-9000000000-029ae838da9e13a0e4572017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Hexanol EI-B (Non-derivatized)splash10-0a4l-9000000000-35926852ac4ed3ed09592017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Hexanol EI-B (Non-derivatized)splash10-0a4l-9000000000-612a7e611628b904745f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Hexanol CI-B (Non-derivatized)splash10-000i-9000000000-48f5c5da7cd09948311e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Hexanol EI-B (Non-derivatized)splash10-0a4l-9000000000-df7ed15b6c10248ee93a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Hexanol EI-B (Non-derivatized)splash10-0a4l-9000000000-65cf94afbc05ce616b622017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Hexanol EI-B (Non-derivatized)splash10-0a4l-9000000000-f121c161f3815adad6e62017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Hexanol EI-B (Non-derivatized)splash10-052f-9000000000-003fe1ca0e7fdfcbdd972017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Hexanol EI-B (Non-derivatized)splash10-0a4l-9000000000-029ae838da9e13a0e4572018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Hexanol EI-B (Non-derivatized)splash10-0a4l-9000000000-35926852ac4ed3ed09592018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Hexanol EI-B (Non-derivatized)splash10-0a4l-9000000000-612a7e611628b904745f2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Hexanol CI-B (Non-derivatized)splash10-000i-9000000000-48f5c5da7cd09948311e2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Hexanol EI-B (Non-derivatized)splash10-0a4l-9000000000-df7ed15b6c10248ee93a2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Hexanol EI-B (Non-derivatized)splash10-0a4l-9000000000-65cf94afbc05ce616b622018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Hexanol EI-B (Non-derivatized)splash10-0a4l-9000000000-f121c161f3815adad6e62018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Hexanol EI-B (Non-derivatized)splash10-052f-9000000000-003fe1ca0e7fdfcbdd972018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Hexanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-056u-9000000000-118d12981b86ce381ebd2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Hexanol GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9300000000-7090cf9145edfffd8de02017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Hexanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-26ed9611cc7f575d818b2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Hexanol QTOF 7V, positive-QTOFsplash10-000i-9000000000-34d8cf6a0a5f99d7b2392020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Hexanol QTOF 10V, positive-QTOFsplash10-000l-9000000000-93a8e902c6f20d518e6e2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Hexanol QTOF 15V, positive-QTOFsplash10-0006-9000000000-817448b00815a05c099f2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Hexanol QTOF 17V, positive-QTOFsplash10-0006-9000000000-bb995d565d8efee48a532020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Hexanol QTOF 20V, positive-QTOFsplash10-0006-9000000000-9c2e3b526514227b59542020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Hexanol QTOF 23V, positive-QTOFsplash10-0006-9000000000-ddd13faf0a10185ac38f2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Hexanol QTOF 25V, positive-QTOFsplash10-0006-9000000000-29d21c96ea231fc20c2f2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Hexanol QTOF 27V, positive-QTOFsplash10-0006-9000000000-cb2eaacaf54e58c3408b2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Hexanol QTOF 30V, positive-QTOFsplash10-0006-9000000000-af41c3ef4b594956cc942020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Hexanol QTOF 33V, positive-QTOFsplash10-0006-9000000000-88cf8122694ad634e9ba2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Hexanol QTOF 35V, positive-QTOFsplash10-0006-9000000000-05a459922ab22eb5a7492020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Hexanol QTOF 3V, positive-QTOFsplash10-0006-9000000000-4dfbfb07af734375bb202020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Hexanol QTOF 4V, positive-QTOFsplash10-0006-9000000000-67f1d2fb3dcd71e1f02c2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Hexanol QTOF 5V, positive-QTOFsplash10-0006-9000000000-ac4cc1d63a02856aae862020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Hexanol QTOF 7V, positive-QTOFsplash10-0006-9000000000-ad4885a4e0e7c3ce30d12020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Hexanol QTOF 10V, positive-QTOFsplash10-0006-9000000000-46264fd40c3ba6acb30e2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Hexanol QTOF 15V, positive-QTOFsplash10-0006-9000000000-db820e796357d6b2dd1e2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Hexanol QTOF 17V, positive-QTOFsplash10-0006-9000000000-695b77a970e0082013892020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Hexanol QTOF 20V, positive-QTOFsplash10-0006-9000000000-8b4cec3d369d30b0fe832020-07-22HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hexanol 10V, Positive-QTOFsplash10-0f79-9600000000-c7f7ab9a21f79182b8c82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hexanol 20V, Positive-QTOFsplash10-000i-9200000000-f7f9c8358d9c804f77d52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hexanol 40V, Positive-QTOFsplash10-052f-9000000000-2a1bf3b18d66ed1e0e102016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hexanol 10V, Negative-QTOFsplash10-0udi-3900000000-aa4478c278888d49f9032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hexanol 20V, Negative-QTOFsplash10-0udi-9700000000-2ec719a8b71ef45918322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hexanol 40V, Negative-QTOFsplash10-007o-9000000000-e0ea494b73beee46c48b2016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart 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
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Crohn's disease 		details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
  2. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Crohn's disease
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008072
KNApSAcK IDC00000358
Chemspider ID7812
KEGG Compound IDC00854
BioCyc IDHEXANOL-CMPD
BiGG IDNot Available
Wikipedia Link1-Hexanol
METLIN IDNot Available
PubChem Compound8103
PDB IDHE2
ChEBI ID87393
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1002711
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
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. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Only showing the first 10 proteins. There are 33 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Serum paraoxonase/lactonase 3
General function:
Involved in arylesterase activity
Specific function:
Has low activity towards the organophosphate paraxon and aromatic carboxylic acid esters. Rapidly hydrolyzes lactones such as statin prodrugs (e.g. lovastatin). Hydrolyzes aromatic lactones and 5- or 6-member ring lactones with aliphatic substituents but not simple lactones or those with polar substituents.
Gene Name:
PON3
Uniprot ID:
Q15166
Molecular weight:
39607.185
Enzyme Details
2. Serum paraoxonase/arylesterase 1
General function:
Involved in arylesterase activity
Specific function:
Hydrolyzes the toxic metabolites of a variety of organophosphorus insecticides. Capable of hydrolyzing a broad spectrum of organophosphate substrates and lactones, and a number of aromatic carboxylic acid esters. Mediates an enzymatic protection of low density lipoproteins against oxidative modification and the consequent series of events leading to atheroma formation.
Gene Name:
PON1
Uniprot ID:
P27169
Molecular weight:
39730.99
Enzyme Details
3. Serum paraoxonase/arylesterase 2
General function:
Involved in arylesterase activity
Specific function:
Capable of hydrolyzing lactones and a number of aromatic carboxylic acid esters. Has antioxidant activity. Is not associated with high density lipoprotein. Prevents LDL lipid peroxidation, reverses the oxidation of mildly oxidized LDL, and inhibits the ability of MM-LDL to induce monocyte chemotaxis.
Gene Name:
PON2
Uniprot ID:
Q15165
Molecular weight:
39380.535
Enzyme Details
4. Intestinal-type alkaline phosphatase
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
ALPI
Uniprot ID:
P09923
Molecular weight:
56811.695
Enzyme Details
5. Lysosomal acid phosphatase
General function:
Involved in acid phosphatase activity
Specific function:
Not Available
Gene Name:
ACP2
Uniprot ID:
P11117
Molecular weight:
48343.92
Enzyme Details
6. Alkaline phosphatase, tissue-nonspecific isozyme
General function:
Involved in catalytic activity
Specific function:
This isozyme may play a role in skeletal mineralization.
Gene Name:
ALPL
Uniprot ID:
P05186
Molecular weight:
57304.435
Enzyme Details
7. Tartrate-resistant acid phosphatase type 5
General function:
Involved in hydrolase activity
Specific function:
Involved in osteopontin/bone sialoprotein dephosphorylation. Its expression seems to increase in certain pathological states such as Gaucher and Hodgkin diseases, the hairy cell, the B-cell, and the T-cell leukemias.
Gene Name:
ACP5
Uniprot ID:
P13686
Molecular weight:
36598.47
Enzyme Details
8. Alkaline phosphatase, placental-like
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
ALPPL2
Uniprot ID:
P10696
Molecular weight:
57376.515
Enzyme Details
9. Aldehyde dehydrogenase X, mitochondrial
General function:
Involved in oxidoreductase activity
Specific function:
ALDHs play a major role in the detoxification of alcohol-derived acetaldehyde. They are involved in the metabolism of corticosteroids, biogenic amines, neurotransmitters, and lipid peroxidation.
Gene Name:
ALDH1B1
Uniprot ID:
P30837
Molecular weight:
57248.96
Enzyme Details
10. Sulfotransferase family cytosolic 2B member 1
General function:
Involved in sulfotransferase activity
Specific function:
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:
SULT2B1
Uniprot ID:
O00204
Molecular weight:
39598.595

Only showing the first 10 proteins. There are 33 proteins in total.

Show all enzymes and transporters