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Showing metabocard for 2,4,6-Octatriyn-1-ol (HMDB0030968)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:06 UTC
Update Date2023-02-21 17:19:49 UTC
HMDB IDHMDB0030968
Secondary Accession Numbers
  • HMDB30968
Metabolite Identification
Common Name2,4,6-Octatriyn-1-ol
Description2,4,6-Octatriyn-1-ol 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. Thus, 2,4,6-octatriyn-1-ol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on 2,4,6-Octatriyn-1-ol.
Structure
Data?1676999989
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030968 (2,4,6-Octatriyn-1-ol)


  Mrv0541 05061305372D          

  9  8  0  0  0  0            999 V2000
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  3  0  0  0  0
  4  3  1  0  0  0  0
  5  4  3  0  0  0  0
  6  5  1  0  0  0  0
  7  6  3  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0030968 (2,4,6-Octatriyn-1-ol)

HMDB0030968
     RDKit          3D
2,4,6-Octatriyn-1-ol
 15 14  0  0  0  0  0  0  0  0999 V2000
   -4.9585    0.6324    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055    0.3464    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203    0.1329    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9180   -0.0958    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -0.2717    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836   -0.4558   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -0.5932   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3356   -0.7355   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9023    0.2471    0.5823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4856   -0.3218    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1942    1.4194   -0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2547    0.9823    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932   -1.7591    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6537   -0.5625   -1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099    1.0349    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  8 13  1  0
  8 14  1  0
  9 15  1  0
M  END
Download

3D SDF for HMDB0030968 (2,4,6-Octatriyn-1-ol)


  Mrv0541 05061305372D          

  9  8  0  0  0  0            999 V2000
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  3  0  0  0  0
  4  3  1  0  0  0  0
  5  4  3  0  0  0  0
  6  5  1  0  0  0  0
  7  6  3  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030968

> <DATABASE_NAME>
hmdb

> <SMILES>
CC#CC#CC#CCO

> <INCHI_IDENTIFIER>
InChI=1S/C8H6O/c1-2-3-4-5-6-7-8-9/h9H,8H2,1H3

> <INCHI_KEY>
CDDRQTICNABTAT-UHFFFAOYSA-N

> <FORMULA>
C8H6O

> <MOLECULAR_WEIGHT>
118.1326

> <EXACT_MASS>
118.041864814

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.871005067886184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octa-2,4,6-triyn-1-ol

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.4936240599999997

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.475173987212404

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9031588979932943

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
38.469100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octa-2,4,6-triyn-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0030968 (2,4,6-Octatriyn-1-ol)

HMDB0030968
     RDKit          3D
2,4,6-Octatriyn-1-ol
 15 14  0  0  0  0  0  0  0  0999 V2000
   -4.9585    0.6324    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055    0.3464    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203    0.1329    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9180   -0.0958    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -0.2717    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836   -0.4558   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -0.5932   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3356   -0.7355   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9023    0.2471    0.5823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4856   -0.3218    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1942    1.4194   -0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2547    0.9823    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932   -1.7591    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6537   -0.5625   -1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099    1.0349    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  8 13  1  0
  8 14  1  0
  9 15  1  0
M  END
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PDB for HMDB0030968 (2,4,6-Octatriyn-1-ol)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.240   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.700   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.160   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.310  -1.334   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    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0030968 (2,4,6-Octatriyn-1-ol)

COMPND    HMDB0030968
HETATM    1  C1  UNL     1      -4.959   0.632   0.302  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.506   0.346   0.234  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.320   0.133   0.175  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.918  -0.096   0.103  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.278  -0.272   0.033  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.684  -0.456  -0.057  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.880  -0.593  -0.139  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.336  -0.736  -0.243  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.902   0.247   0.582  1.00  0.00           O  
HETATM   10  H1  UNL     1      -5.486  -0.322   0.096  1.00  0.00           H  
HETATM   11  H2  UNL     1      -5.194   1.419  -0.441  1.00  0.00           H  
HETATM   12  H3  UNL     1      -5.255   0.982   1.310  1.00  0.00           H  
HETATM   13  H4  UNL     1       4.593  -1.759   0.084  1.00  0.00           H  
HETATM   14  H5  UNL     1       4.654  -0.563  -1.313  1.00  0.00           H  
HETATM   15  H6  UNL     1       4.310   1.035   0.674  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    3
CONECT    3    4
CONECT    4    5    5    5
CONECT    5    6
CONECT    6    7    7    7
CONECT    7    8
CONECT    8    9   13   14
CONECT    9   15
END
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SMILES for HMDB0030968 (2,4,6-Octatriyn-1-ol)

CC#CC#CC#CCO
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INCHI for HMDB0030968 (2,4,6-Octatriyn-1-ol)

InChI=1S/C8H6O/c1-2-3-4-5-6-7-8-9/h9H,8H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H6O
Average Molecular Weight118.1326
Monoisotopic Molecular Weight118.041864814
IUPAC Nameocta-2,4,6-triyn-1-ol
Traditional Nameocta-2,4,6-triyn-1-ol
CAS Registry Number13033-21-1
SMILES
CC#CC#CC#CCO
InChI Identifier
InChI=1S/C8H6O/c1-2-3-4-5-6-7-8-9/h9H,8H2,1H3
InChI KeyCDDRQTICNABTAT-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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point93 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility11080 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.069 g/LALOGPS
logP2.14ALOGPS
logP1.49ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)12.48ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.47 m³·mol⁻¹ChemAxon
Polarizability13.87 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]+130.55631661259
DarkChem[M-H]-125.83131661259
DeepCCS[M+H]+114.71230932474
DeepCCS[M-H]-112.81730932474
DeepCCS[M-2H]-148.630932474
DeepCCS[M+Na]+123.06530932474
AllCCS[M+H]+123.832859911
AllCCS[M+H-H2O]+119.432859911
AllCCS[M+NH4]+127.932859911
AllCCS[M+Na]+129.132859911
AllCCS[M-H]-122.232859911
AllCCS[M+Na-2H]-124.632859911
AllCCS[M+HCOO]-127.332859911

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. 4.0 minutes32390414
Predicted by Siyang on May 30, 202210.1141 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.15 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid76.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1412.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid359.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid110.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid234.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid72.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid420.8 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 Acid496.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)125.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid721.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid89.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid944.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid245.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid241.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate497.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA266.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water126.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4,6-Octatriyn-1-olCC#CC#CC#CCO1933.9Standard polar33892256
2,4,6-Octatriyn-1-olCC#CC#CC#CCO1278.0Standard non polar33892256
2,4,6-Octatriyn-1-olCC#CC#CC#CCO1271.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,4,6-Octatriyn-1-ol,1TMS,isomer #1CC#CC#CC#CCO[Si](C)(C)C1489.4Semi standard non polar33892256
2,4,6-Octatriyn-1-ol,1TBDMS,isomer #1CC#CC#CC#CCO[Si](C)(C)C(C)(C)C1686.9Semi standard non polar33892256
Spectra
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 IDFDB002955
KNApSAcK IDC00057010
Chemspider ID9854540
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11679812
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1823961
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.