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Showing metabocard for 3-Hexanol (HMDB0031493)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:43:39 UTC
Update Date2023-02-21 17:20:40 UTC
HMDB IDHMDB0031493
Secondary Accession Numbers
  • HMDB31493
Metabolite Identification
Common Name3-Hexanol
Description3-Hexanol, also known as fema 3351 or 3-hexyl alcohol, belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). 3-Hexanol is an alcoholic, ether, and medicinal tasting compound. 3-Hexanol is found, on average, in the highest concentration within safflowers. 3-Hexanol has also been detected, but not quantified, in several different foods, such as green bell peppers, orange bell peppers, pepper (c. annuum), red bell peppers, and yellow bell peppers.
Structure
Data?1677000040
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031493 (3-Hexanol)


  Mrv1652305261923572D          

  7  6  0  0  0  0            999 V2000
   -1.1092   -0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270    0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694    0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694    0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694   -0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092    0.8216    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
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031493 (3-Hexanol)

HMDB0031493
     RDKit          3D
3-Hexanol
 21 20  0  0  0  0  0  0  0  0999 V2000
    3.0934   -0.5580   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261   -0.1348    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020   -0.1372   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513    0.2593    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8373   -0.5968    1.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881    0.1917   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0108    0.5694    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841    0.2294   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662   -1.4804   -0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0110   -0.7296    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844    0.8529    0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772   -0.9137    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654    0.6140   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5578   -1.1632   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185    1.3177    0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915   -1.2800    1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428   -0.8347   -1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141    0.9415   -1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7979    0.3545   -0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654   -0.0643    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497    1.6463    0.2943 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
  4  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
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
M  END
Download

3D SDF for HMDB0031493 (3-Hexanol)


  Mrv1652305261923572D          

  7  6  0  0  0  0            999 V2000
   -1.1092   -0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270    0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694    0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694    0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694   -0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092    0.8216    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
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031493

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3

> <INCHI_KEY>
ZOCHHNOQQHDWHG-UHFFFAOYSA-N

> <FORMULA>
C6H14O

> <MOLECULAR_WEIGHT>
102.1748

> <EXACT_MASS>
102.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
12.986732556520872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexan-3-ol

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.7444193656666664

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.34588318285935

> <JCHEM_PKA_STRONGEST_BASIC>
-1.33531069581732

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
31.0777

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hexanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031493 (3-Hexanol)

HMDB0031493
     RDKit          3D
3-Hexanol
 21 20  0  0  0  0  0  0  0  0999 V2000
    3.0934   -0.5580   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261   -0.1348    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020   -0.1372   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513    0.2593    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8373   -0.5968    1.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881    0.1917   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0108    0.5694    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841    0.2294   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662   -1.4804   -0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0110   -0.7296    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844    0.8529    0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772   -0.9137    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654    0.6140   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5578   -1.1632   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185    1.3177    0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915   -1.2800    1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428   -0.8347   -1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141    0.9415   -1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7979    0.3545   -0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654   -0.0643    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497    1.6463    0.2943 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
  4  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
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
M  END
Download

PDB for HMDB0031493 (3-Hexanol)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0      -2.071  -0.766   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.917   0.766   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.690   1.534   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.690   0.766   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.690  -0.766   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.071  -1.534   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.071   1.534   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0031493 (3-Hexanol)

COMPND    HMDB0031493
HETATM    1  C1  UNL     1       3.093  -0.558  -0.341  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.926  -0.135   0.560  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.702  -0.137  -0.316  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.551   0.259   0.416  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.837  -0.597   1.478  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.688   0.192  -0.589  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.011   0.569   0.024  1.00  0.00           C  
HETATM    8  H1  UNL     1       3.184   0.229  -1.128  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.766  -1.480  -0.865  1.00  0.00           H  
HETATM   10  H3  UNL     1       4.011  -0.730   0.217  1.00  0.00           H  
HETATM   11  H4  UNL     1       2.184   0.853   0.960  1.00  0.00           H  
HETATM   12  H5  UNL     1       1.877  -0.914   1.354  1.00  0.00           H  
HETATM   13  H6  UNL     1       0.865   0.614  -1.115  1.00  0.00           H  
HETATM   14  H7  UNL     1       0.558  -1.163  -0.696  1.00  0.00           H  
HETATM   15  H8  UNL     1      -0.518   1.318   0.769  1.00  0.00           H  
HETATM   16  H9  UNL     1      -1.492  -1.280   1.213  1.00  0.00           H  
HETATM   17  H10 UNL     1      -1.743  -0.835  -1.047  1.00  0.00           H  
HETATM   18  H11 UNL     1      -1.414   0.941  -1.388  1.00  0.00           H  
HETATM   19  H12 UNL     1      -3.798   0.354  -0.715  1.00  0.00           H  
HETATM   20  H13 UNL     1      -3.165  -0.064   0.916  1.00  0.00           H  
HETATM   21  H14 UNL     1      -2.950   1.646   0.294  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4   13   14
CONECT    4    5    6   15
CONECT    5   16
CONECT    6    7   17   18
CONECT    7   19   20   21
END
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SMILES for HMDB0031493 (3-Hexanol)

CCCC(O)CC
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INCHI for HMDB0031493 (3-Hexanol)

InChI=1S/C6H14O/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Hexyl alcoholChEBI
Ethyl propyl carbinolChEBI
FEMA 3351ChEBI
Chemical FormulaC6H14O
Average Molecular Weight102.1748
Monoisotopic Molecular Weight102.10446507
IUPAC Namehexan-3-ol
Traditional Name3-hexanol
CAS Registry Number623-37-0
SMILES
CCCC(O)CC
InChI Identifier
InChI=1S/C6H14O/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3
InChI KeyZOCHHNOQQHDWHG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentSecondary alcohols
Alternative Parents
Substituents
  • Secondary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point133.00 to 135.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility16.1 mg/mL at 25 °CNot Available
LogP1.65Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility20.4 g/LALOGPS
logP1.76ALOGPS
logP1.74ChemAxon
logS-0.7ALOGPS
pKa (Strongest Acidic)18.35ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.08 m³·mol⁻¹ChemAxon
Polarizability12.99 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]+121.14331661259
DarkChem[M-H]-117.07131661259
DeepCCS[M+H]+129.66630932474
DeepCCS[M-H]-127.44230932474
DeepCCS[M-2H]-163.38430932474
DeepCCS[M+Na]+137.89730932474
AllCCS[M+H]+127.532859911
AllCCS[M+H-H2O]+123.132859911
AllCCS[M+NH4]+131.632859911
AllCCS[M+Na]+132.832859911
AllCCS[M-H]-130.732859911
AllCCS[M+Na-2H]-134.632859911
AllCCS[M+HCOO]-138.932859911

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, 2022.2.84 minutes32390414
Predicted by Siyang on May 30, 202211.9956 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.85 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid33.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1648.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid410.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid142.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid249.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid198.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid514.9 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 Acid510.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)109.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid938.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid348.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1203.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid293.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid307.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate417.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA384.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water36.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-HexanolCCCC(O)CC1212.2Standard polar33892256
3-HexanolCCCC(O)CC777.7Standard non polar33892256
3-HexanolCCCC(O)CC794.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Hexanol,1TMS,isomer #1CCCC(CC)O[Si](C)(C)C921.0Semi standard non polar33892256
3-Hexanol,1TBDMS,isomer #1CCCC(CC)O[Si](C)(C)C(C)(C)C1113.9Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008073
KNApSAcK IDC00055659
Chemspider ID11678
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link3-hexanol
METLIN IDNot Available
PubChem Compound12178
PDB IDNot Available
ChEBI ID88653
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1026481
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.. .