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Showing metabocard for Lentialexin (HMDB0038997)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:20:43 UTC
Update Date2023-02-21 17:26:50 UTC
HMDB IDHMDB0038997
Secondary Accession Numbers
  • HMDB38997
Metabolite Identification
Common NameLentialexin
DescriptionLentialexin 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, lentialexin is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on Lentialexin.
Structure
Data?1677000410
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038997 (Lentialexin)


  Mrv0541 05061310462D          

  9  8  0  0  0  0            999 V2000
    3.7125   -0.7145    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  2  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 HMDB0038997 (Lentialexin)

HMDB0038997
     RDKit          3D
Lentialexin
 17 16  0  0  0  0  0  0  0  0999 V2000
    4.7739   -0.2920    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8607   -0.8817   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827   -0.4482   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251   -0.0917   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329    0.3204   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978    0.6708   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6011    1.0977    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702   -0.1291   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2357   -0.9677    1.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076   -0.5975    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5067    0.5256    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436   -1.7096   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447    1.7083    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8537    1.7258   -0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5258    0.1975   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2968   -0.6269   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8418   -0.5015    1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
  1 11  1  0
  2 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  1  0
  9 17  1  0
M  END
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3D SDF for HMDB0038997 (Lentialexin)


  Mrv0541 05061310462D          

  9  8  0  0  0  0            999 V2000
    3.7125   -0.7145    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  2  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>
HMDB0038997

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCC#CC#CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O/c1-2-3-4-5-6-7-8-9/h2,9H,1,7-8H2

> <INCHI_KEY>
AGWFAJXETXIOEE-UHFFFAOYSA-N

> <FORMULA>
C8H8O

> <MOLECULAR_WEIGHT>
120.1485

> <EXACT_MASS>
120.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.159436906256532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oct-7-en-3,5-diyn-1-ol

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.4490219489999996

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.594156553972308

> <JCHEM_PKA_STRONGEST_BASIC>
-2.538915923292511

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
39.305800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oct-7-en-3,5-diyn-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038997 (Lentialexin)

HMDB0038997
     RDKit          3D
Lentialexin
 17 16  0  0  0  0  0  0  0  0999 V2000
    4.7739   -0.2920    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8607   -0.8817   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827   -0.4482   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251   -0.0917   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329    0.3204   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978    0.6708   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6011    1.0977    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702   -0.1291   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2357   -0.9677    1.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076   -0.5975    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5067    0.5256    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436   -1.7096   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447    1.7083    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8537    1.7258   -0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5258    0.1975   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2968   -0.6269   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8418   -0.5015    1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
  1 11  1  0
  2 12  1  0
  7 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  1  0
  9 17  1  0
M  END
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PDB for HMDB0038997 (Lentialexin)

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       6.930  -1.334   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 HMDB0038997 (Lentialexin)

COMPND    HMDB0038997
HETATM    1  C1  UNL     1       4.774  -0.292   0.471  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.861  -0.882  -0.240  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.483  -0.448  -0.170  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.325  -0.092  -0.115  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.033   0.320  -0.060  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.198   0.671  -0.026  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.601   1.098   0.004  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.470  -0.129  -0.028  1.00  0.00           C  
HETATM    9  O1  UNL     1      -3.236  -0.968   1.058  1.00  0.00           O  
HETATM   10  H1  UNL     1       5.808  -0.598   0.436  1.00  0.00           H  
HETATM   11  H2  UNL     1       4.507   0.526   1.117  1.00  0.00           H  
HETATM   12  H3  UNL     1       4.044  -1.710  -0.914  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.745   1.708   0.918  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.854   1.726  -0.862  1.00  0.00           H  
HETATM   15  H6  UNL     1      -4.526   0.197  -0.005  1.00  0.00           H  
HETATM   16  H7  UNL     1      -3.297  -0.627  -1.003  1.00  0.00           H  
HETATM   17  H8  UNL     1      -2.842  -0.502   1.835  1.00  0.00           H  
CONECT    1    2    2   10   11
CONECT    2    3   12
CONECT    3    4    4    4
CONECT    4    5
CONECT    5    6    6    6
CONECT    6    7
CONECT    7    8   13   14
CONECT    8    9   15   16
CONECT    9   17
END
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SMILES for HMDB0038997 (Lentialexin)

OCCC#CC#CC=C
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INCHI for HMDB0038997 (Lentialexin)

InChI=1S/C8H8O/c1-2-3-4-5-6-7-8-9/h2,9H,1,7-8H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H8O
Average Molecular Weight120.1485
Monoisotopic Molecular Weight120.057514878
IUPAC Nameoct-7-en-3,5-diyn-1-ol
Traditional Nameoct-7-en-3,5-diyn-1-ol
CAS Registry Number114020-45-0
SMILES
OCCC#CC#CC=C
InChI Identifier
InChI=1S/C8H8O/c1-2-3-4-5-6-7-8-9/h2,9H,1,7-8H2
InChI KeyAGWFAJXETXIOEE-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
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility9960 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.1 g/LALOGPS
logP1.42ALOGPS
logP1.45ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)15.59ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity39.31 m³·mol⁻¹ChemAxon
Polarizability14.16 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]+129.22131661259
DarkChem[M-H]-124.63731661259
DeepCCS[M+H]+124.15730932474
DeepCCS[M-H]-122.26230932474
DeepCCS[M-2H]-157.68230932474
DeepCCS[M+Na]+132.10330932474
AllCCS[M+H]+125.932859911
AllCCS[M+H-H2O]+121.532859911
AllCCS[M+NH4]+130.032859911
AllCCS[M+Na]+131.232859911
AllCCS[M-H]-125.032859911
AllCCS[M+Na-2H]-127.532859911
AllCCS[M+HCOO]-130.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
LentialexinOCCC#CC#CC=C1940.5Standard polar33892256
LentialexinOCCC#CC#CC=C1156.1Standard non polar33892256
LentialexinOCCC#CC#CC=C1226.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Lentialexin,1TMS,isomer #1C=CC#CC#CCCO[Si](C)(C)C1383.6Semi standard non polar33892256
Lentialexin,1TBDMS,isomer #1C=CC#CC#CCCO[Si](C)(C)C(C)(C)C1593.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Lentialexin GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-9200000000-e6e4158b0ce0b358227a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lentialexin GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9300000000-5008058d73237c990e6e2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Lentialexin 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 - Lentialexin 10V, Positive-QTOFsplash10-0uk9-1900000000-8b6bceefba2accd686992016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lentialexin 20V, Positive-QTOFsplash10-0udi-5900000000-4d42c4043de90c1a61842016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lentialexin 40V, Positive-QTOFsplash10-0udi-9100000000-ff9853f81fd65235ef152016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lentialexin 10V, Negative-QTOFsplash10-014i-2900000000-7d3b9d722026352f68a72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lentialexin 20V, Negative-QTOFsplash10-014r-6900000000-4c32d6caa9b017b0b3082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lentialexin 40V, Negative-QTOFsplash10-002p-9000000000-c6ceb38210e8714f064c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lentialexin 10V, Positive-QTOFsplash10-004i-9000000000-c4e16cb6a796282728c92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lentialexin 20V, Positive-QTOFsplash10-004i-9000000000-bc81d182f3061b7957fc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lentialexin 40V, Positive-QTOFsplash10-00b9-9000000000-c1a840d3a1406b6a0bb22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lentialexin 10V, Negative-QTOFsplash10-014r-8900000000-3e2fe9af771fa099ba132021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lentialexin 20V, Negative-QTOFsplash10-000i-9200000000-8e1383f6e7ba30cd9c2a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lentialexin 40V, Negative-QTOFsplash10-03di-9000000000-3bc013695aba4a1f209e2021-09-25Wishart 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 IDFDB018485
KNApSAcK IDC00056494
Chemspider ID26537219
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15503524
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1873331
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 ]
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