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Showing metabocard for 3,5,7-Octatriyn-1-ol (HMDB0038998)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:20:46 UTC
Update Date2023-02-21 17:26:51 UTC
HMDB IDHMDB0038998
Secondary Accession Numbers
  • HMDB38998
Metabolite Identification
Common Name3,5,7-Octatriyn-1-ol
Description3,5,7-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. Based on a literature review a small amount of articles have been published on 3,5,7-Octatriyn-1-ol.
Structure
Data?1677000411
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038998 (3,5,7-Octatriyn-1-ol)


  Mrv0541 05061310462D          

  9  8  0  0  0  0            999 V2000
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  2  1  0  0  0  0
  4  3  3  0  0  0  0
  5  4  1  0  0  0  0
  6  5  3  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0038998 (3,5,7-Octatriyn-1-ol)

HMDB0038998
     RDKit          3D
3,5,7-Octatriyn-1-ol
 15 14  0  0  0  0  0  0  0  0999 V2000
    5.7924   -0.4581   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043   -0.3324   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073   -0.1718   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219   -0.0378    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356    0.1230    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    0.2613    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657    0.4305    0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -0.0807   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0999    0.0908   -0.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558   -0.5610   -0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346    1.5022    1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651   -0.1231    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916    0.4820   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5482   -1.1472   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2121    0.0224    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  3  0
  4  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  7 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
  9 15  1  0
M  END
Download

3D SDF for HMDB0038998 (3,5,7-Octatriyn-1-ol)


  Mrv0541 05061310462D          

  9  8  0  0  0  0            999 V2000
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  2  1  0  0  0  0
  4  3  3  0  0  0  0
  5  4  1  0  0  0  0
  6  5  3  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038998

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCC#CC#CC#C

> <INCHI_IDENTIFIER>
InChI=1S/C8H6O/c1-2-3-4-5-6-7-8-9/h1,9H,7-8H2

> <INCHI_KEY>
UKLDABCYBVVGHL-UHFFFAOYSA-N

> <FORMULA>
C8H6O

> <MOLECULAR_WEIGHT>
118.1326

> <EXACT_MASS>
118.041864814

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.503079960420855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octa-3,5,7-triyn-1-ol

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
0.9458551716666664

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.531318329035905

> <JCHEM_PKA_STRONGEST_BASIC>
-2.566401362879696

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
37.7233

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octa-3,5,7-triyn-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038998 (3,5,7-Octatriyn-1-ol)

HMDB0038998
     RDKit          3D
3,5,7-Octatriyn-1-ol
 15 14  0  0  0  0  0  0  0  0999 V2000
    5.7924   -0.4581   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043   -0.3324   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073   -0.1718   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219   -0.0378    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356    0.1230    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    0.2613    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657    0.4305    0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -0.0807   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0999    0.0908   -0.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558   -0.5610   -0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346    1.5022    1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651   -0.1231    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916    0.4820   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5482   -1.1472   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2121    0.0224    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  3  0
  4  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  7 11  1  0
  7 12  1  0
  8 13  1  0
  8 14  1  0
  9 15  1  0
M  END
Download

PDB for HMDB0038998 (3,5,7-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       7.700   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.160   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.850   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 HMDB0038998 (3,5,7-Octatriyn-1-ol)

COMPND    HMDB0038998
HETATM    1  C1  UNL     1       5.792  -0.458  -0.489  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.604  -0.332  -0.328  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.207  -0.172  -0.120  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.022  -0.038   0.074  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.636   0.123   0.325  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.553   0.261   0.558  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.966   0.430   0.856  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.747  -0.081  -0.338  1.00  0.00           C  
HETATM    9  O1  UNL     1      -4.100   0.091  -0.031  1.00  0.00           O  
HETATM   10  H1  UNL     1       6.856  -0.561  -0.632  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.235   1.502   1.046  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.265  -0.123   1.768  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.492   0.482  -1.242  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.548  -1.147  -0.484  1.00  0.00           H  
HETATM   15  H6  UNL     1      -4.212   0.022   0.960  1.00  0.00           H  
CONECT    1    2    2    2   10
CONECT    2    3
CONECT    3    4    4    4
CONECT    4    5
CONECT    5    6    6    6
CONECT    6    7
CONECT    7    8   11   12
CONECT    8    9   13   14
CONECT    9   15
END
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SMILES for HMDB0038998 (3,5,7-Octatriyn-1-ol)

OCCC#CC#CC#C
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INCHI for HMDB0038998 (3,5,7-Octatriyn-1-ol)

InChI=1S/C8H6O/c1-2-3-4-5-6-7-8-9/h1,9H,7-8H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H6O
Average Molecular Weight118.1326
Monoisotopic Molecular Weight118.041864814
IUPAC Nameocta-3,5,7-triyn-1-ol
Traditional Nameocta-3,5,7-triyn-1-ol
CAS Registry Number6071-20-1
SMILES
OCCC#CC#CC#C
InChI Identifier
InChI=1S/C8H6O/c1-2-3-4-5-6-7-8-9/h1,9H,7-8H2
InChI KeyUKLDABCYBVVGHL-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
  • Acetylide
  • 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
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility12380 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.046 g/LALOGPS
logP1.69ALOGPS
logP0.95ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)15.53ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity37.72 m³·mol⁻¹ChemAxon
Polarizability13.5 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]+128.30431661259
DarkChem[M-H]-124.64131661259
DeepCCS[M+H]+121.95330932474
DeepCCS[M-H]-119.9530932474
DeepCCS[M-2H]-155.58330932474
DeepCCS[M+Na]+130.01730932474
AllCCS[M+H]+124.632859911
AllCCS[M+H-H2O]+120.232859911
AllCCS[M+NH4]+128.732859911
AllCCS[M+Na]+129.932859911
AllCCS[M-H]-122.932859911
AllCCS[M+Na-2H]-125.332859911
AllCCS[M+HCOO]-127.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,5,7-Octatriyn-1-olOCCC#CC#CC#C2039.4Standard polar33892256
3,5,7-Octatriyn-1-olOCCC#CC#CC#C1188.7Standard non polar33892256
3,5,7-Octatriyn-1-olOCCC#CC#CC#C1275.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3,5,7-Octatriyn-1-ol,1TMS,isomer #1C#CC#CC#CCCO[Si](C)(C)C1418.3Semi standard non polar33892256
3,5,7-Octatriyn-1-ol,1TBDMS,isomer #1C#CC#CC#CCCO[Si](C)(C)C(C)(C)C1629.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,5,7-Octatriyn-1-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-9200000000-21538ed4a1161cb9d8582017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5,7-Octatriyn-1-ol GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9300000000-5f622ae29e12f29962d22017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5,7-Octatriyn-1-ol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5,7-Octatriyn-1-ol 10V, Positive-QTOFsplash10-0uxr-0900000000-01bcab9502c45240b3482016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5,7-Octatriyn-1-ol 20V, Positive-QTOFsplash10-0udi-2900000000-bfc0fd73c7da61be0ec02016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5,7-Octatriyn-1-ol 40V, Positive-QTOFsplash10-0udi-9300000000-081d015b28f12b0fe2952016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5,7-Octatriyn-1-ol 10V, Negative-QTOFsplash10-014i-3900000000-db8fbf2e7a61085d25232016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5,7-Octatriyn-1-ol 20V, Negative-QTOFsplash10-014i-9700000000-25c28ff8d21eff982c852016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5,7-Octatriyn-1-ol 40V, Negative-QTOFsplash10-000f-9000000000-2d036a2dc0bd38d011992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5,7-Octatriyn-1-ol 10V, Negative-QTOFsplash10-014r-8900000000-17f20625875e763176062021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5,7-Octatriyn-1-ol 20V, Negative-QTOFsplash10-000j-9000000000-0531514ce378d43723452021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5,7-Octatriyn-1-ol 40V, Negative-QTOFsplash10-000i-9000000000-09a1181086255a4cf5b32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5,7-Octatriyn-1-ol 10V, Positive-QTOFsplash10-00di-9000000000-125bb3d919e6e2f248182021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5,7-Octatriyn-1-ol 20V, Positive-QTOFsplash10-00di-9000000000-e40bb6b1afe60644fc5f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5,7-Octatriyn-1-ol 40V, Positive-QTOFsplash10-00di-9000000000-07c68b987b83f7cc08652021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
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 IDFDB018486
KNApSAcK IDNot Available
Chemspider ID30777311
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85868636
PDB IDNot Available
ChEBI ID173454
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1873341
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 ]
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