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Showing NP-Card for (8e)-10-hydroxydec-8-en-2,4,6-triynoic acid (NP0256327)

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Record Information
Version1.0
Created at2022-09-07 21:06:56 UTC
Updated at2022-09-07 21:06:57 UTC
NP-MRD IDNP0256327
Secondary Accession NumbersNone
Natural Product Identification
Common Name(8e)-10-hydroxydec-8-en-2,4,6-triynoic acid
Description(8E)-10-hydroxydec-8-en-2,4,6-triynoic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review very few articles have been published on (8E)-10-hydroxydec-8-en-2,4,6-triynoic acid.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0256327 ((8e)-10-hydroxydec-8-en-2,4,6-triynoic acid)


  Mrv1652309072223062D          

 13 12  0  0  0  0            999 V2000
    4.5375    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    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
    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  0  0  0  0
  7  8  1  0  0  0  0
  8  9  3  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for NP0256327 ((8e)-10-hydroxydec-8-en-2,4,6-triynoic acid)

     RDKit          3D

 19 18  0  0  0  0  0  0  0  0999 V2000
    7.0400   -2.2279   -0.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5229   -1.1263   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    0.0218   -0.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0877   -0.9963   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910   -0.8714   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890   -0.7023    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2937   -0.5585    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052   -0.3726    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935   -0.2076    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053    0.0103    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079    0.6765   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8779    0.9172   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4973    0.3403   -1.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9382    0.9506   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2274   -0.3749    1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917    1.0600   -1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2361    0.5323    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0196    2.0143   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2892    0.9146   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 11  1  0
 11 10  2  0
 10  9  1  0
  9  8  3  0
  8  7  1  0
  7  6  3  0
  6  5  1  0
  5  4  3  0
  4  2  1  0
  2  3  1  0
  2  1  2  0
 13 19  1  0
 12 17  1  0
 12 18  1  0
 11 16  1  0
 10 15  1  0
  3 14  1  0
M  END
Download

3D SDF for NP0256327 ((8e)-10-hydroxydec-8-en-2,4,6-triynoic acid)


  Mrv1652309072223062D          

 13 12  0  0  0  0            999 V2000
    4.5375    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    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
    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  0  0  0  0
  7  8  1  0  0  0  0
  8  9  3  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256327

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC\C=C\C#CC#CC#CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H6O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h5,7,11H,9H2,(H,12,13)/b7-5+

> <INCHI_KEY>
OACVFXANOMMFLA-FNORWQNLSA-N

> <FORMULA>
C10H6O3

> <MOLECULAR_WEIGHT>
174.155

> <EXACT_MASS>
174.031694053

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
18.433117741004622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8E)-10-hydroxydec-8-en-2,4,6-triynoic acid

> <JCHEM_LOGP>
1.2125323323333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.549227687383404

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7227099109020672

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5587113846799774

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
50.504900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(8E)-10-hydroxydec-8-en-2,4,6-triynoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0256327 ((8e)-10-hydroxydec-8-en-2,4,6-triynoic acid)

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PDB for NP0256327 ((8e)-10-hydroxydec-8-en-2,4,6-triynoic acid)
HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  O   UNK     0       8.470   9.336   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.930   9.336   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.160  10.669   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.160   8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.390   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.620   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0256327 ((8e)-10-hydroxydec-8-en-2,4,6-triynoic acid)
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SMILES for NP0256327 ((8e)-10-hydroxydec-8-en-2,4,6-triynoic acid)
OC\C=C\C#CC#CC#CC(O)=O
Download
INCHI for NP0256327 ((8e)-10-hydroxydec-8-en-2,4,6-triynoic acid)
InChI=1S/C10H6O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h5,7,11H,9H2,(H,12,13)/b7-5+
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View in JSmol
Synonyms
ValueSource
(8E)-10-Hydroxydec-8-en-2,4,6-triynoateGenerator
Chemical FormulaC10H6O3
Average Mass174.1550 Da
Monoisotopic Mass174.03169 Da
IUPAC Name(8E)-10-hydroxydec-8-en-2,4,6-triynoic acid
Traditional Name(8E)-10-hydroxydec-8-en-2,4,6-triynoic acid
CAS Registry NumberNot Available
SMILES
OC\C=C\C#CC#CC#CC(O)=O
InChI Identifier
InChI=1S/C10H6O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h5,7,11H,9H2,(H,12,13)/b7-5+
InChI KeyOACVFXANOMMFLA-FNORWQNLSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentMedium-chain fatty acids  
Alternative Parents
Substituents
  • Medium-chain fatty acid
    • 

  • Hydroxy fatty acid
    • 

  • Unsaturated fatty acid
    • 

  • Straight chain fatty acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.21ChemAxon
pKa (Strongest Acidic)1.72ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity50.5 m³·mol⁻¹ChemAxon
Polarizability18.43 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID20153677  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20843268  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]