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Showing NP-Card for 8-hydroxyocta-2,4,6-triynimidic acid (NP0175731)

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Record Information
Version2.0
Created at2022-09-03 13:16:17 UTC
Updated at2022-09-03 13:16:17 UTC
NP-MRD IDNP0175731
Secondary Accession NumbersNone
Natural Product Identification
Common Name8-hydroxyocta-2,4,6-triynimidic acid
DescriptionAgrocybin belongs to the class of organic compounds known as primary carboxylic acid amides. Primary carboxylic acid amides are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2. Thus, agrocybin is considered to be a fatty amide lipid molecule. Agrocybin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Agrocybin has been detected, but not quantified in, mushrooms. 8-hydroxyocta-2,4,6-triynimidic acid is found in Agrocybe dura and Marasmius oreades. This could make agrocybin a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0175731 (8-hydroxyocta-2,4,6-triynimidic acid)


  Mrv0541 05061305152D          

 11 10  0  0  0  0            999 V2000
    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
    3.3000    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
    4.1250    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
    4.9500    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7145    0.0000 O   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  3  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  3  0  0  0  0
  6  4  3  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
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3D MOL for NP0175731 (8-hydroxyocta-2,4,6-triynimidic acid)

     RDKit          3D

 16 15  0  0  0  0  0  0  0  0999 V2000
    4.6275    2.3470   -0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1891    1.4957    0.0455 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    0.3759    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355   -0.7246    0.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068    0.2946    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    0.2081    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780    0.0829    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248   -0.0440    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0389   -0.2174    0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359   -0.3817    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6924   -0.6056    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3946    0.4464   -0.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0712   -1.6803    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8654   -1.5099   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0309   -0.8219    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8587    0.7348   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 10  1  0
 10  9  3  0
  9  8  1  0
  8  7  3  0
  7  6  1  0
  6  5  3  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
 12 16  1  0
 11 14  1  0
 11 15  1  0
  4 13  1  0
  2  1  1  0
M  END
Download

3D SDF for NP0175731 (8-hydroxyocta-2,4,6-triynimidic acid)


  Mrv0541 05061305152D          

 11 10  0  0  0  0            999 V2000
    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
    3.3000    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
    4.1250    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
    4.9500    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7145    0.0000 O   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  3  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  3  0  0  0  0
  6  4  3  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0175731

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC#CC#CC#CC(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C8H5NO2/c9-8(11)6-4-2-1-3-5-7-10/h10H,7H2,(H2,9,11)

> <INCHI_KEY>
OXONWCQUZYDTNF-UHFFFAOYSA-N

> <FORMULA>
C8H5NO2

> <MOLECULAR_WEIGHT>
147.1308

> <EXACT_MASS>
147.032028409

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.465828621538721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-hydroxyocta-2,4,6-triynimidic acid

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
0.6979781723333333

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.47182343002915

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.000590976525439

> <JCHEM_PKA_STRONGEST_BASIC>
3.892099458806174

> <JCHEM_POLAR_SURFACE_AREA>
64.31

> <JCHEM_REFRACTIVITY>
52.945100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxyocta-2,4,6-triynimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0175731 (8-hydroxyocta-2,4,6-triynimidic acid)

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PDB for NP0175731 (8-hydroxyocta-2,4,6-triynimidic acid)
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       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.080   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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.700   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       9.240   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  N   UNK     0      -2.310  -1.334   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      10.010   1.334   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.310   1.334   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   10                                                       
CONECT    8    6    9   11                                                  
CONECT    9    8                                                            
CONECT   10    7                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0175731 (8-hydroxyocta-2,4,6-triynimidic acid)
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SMILES for NP0175731 (8-hydroxyocta-2,4,6-triynimidic acid)
OCC#CC#CC#CC(O)=N
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INCHI for NP0175731 (8-hydroxyocta-2,4,6-triynimidic acid)
InChI=1S/C8H5NO2/c9-8(11)6-4-2-1-3-5-7-10/h10H,7H2,(H2,9,11)
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Synonyms
ValueSource
8-Hydroxy-2,4,6-octatriynamideHMDB
Chemical FormulaC8H5NO2
Average Mass147.1308 Da
Monoisotopic Mass147.03203 Da
IUPAC Name8-hydroxyocta-2,4,6-triynimidic acid
Traditional Name8-hydroxyocta-2,4,6-triynimidic acid
CAS Registry NumberNot Available
SMILES
OCC#CC#CC#CC(O)=N
InChI Identifier
InChI=1S/C8H5NO2/c9-8(11)6-4-2-1-3-5-7-10/h10H,7H2,(H2,9,11)
InChI KeyOXONWCQUZYDTNF-UHFFFAOYSA-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 Origin
Species NameSourceReference
Agrocybe duraLOTUS Database
Marasmius oreadesLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as primary carboxylic acid amides. Primary carboxylic acid amides are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassCarboxylic acid derivatives  
Direct ParentPrimary carboxylic acid amides  
Alternative Parents
Substituents
  • Primary carboxylic acid amide
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Organonitrogen 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
logP0.47ALOGPS
logP0.7ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)6ChemAxon
pKa (Strongest Basic)3.89ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area64.31 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.95 m³·mol⁻¹ChemAxon
Polarizability15.47 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0030481  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB002350  
KNApSAcK IDC00021684  
Chemspider ID10538  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11004  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]