Np mrd loader

Showing NP-Card for [(8e)-10-hydroxydec-8-en-2,4,6-triynamido]acetic acid (NP0206517)

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Record Information
Version2.0
Created at2022-09-05 02:47:34 UTC
Updated at2022-09-05 02:47:34 UTC
NP-MRD IDNP0206517
Secondary Accession NumbersNone
Natural Product Identification
Common Name[(8e)-10-hydroxydec-8-en-2,4,6-triynamido]acetic acid
DescriptionNot Available
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0206517 ([(8e)-10-hydroxydec-8-en-2,4,6-triynamido]acetic acid)


  Mrv1652309052204472D          

 17 16  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   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
    1.9520    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967    4.4270    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  3  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
Download

3D MOL for NP0206517 ([(8e)-10-hydroxydec-8-en-2,4,6-triynamido]acetic acid)

     RDKit          3D

 26 25  0  0  0  0  0  0  0  0999 V2000
    6.0377   -0.7416    0.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7854   -0.1317    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1312   -0.1169    0.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1596    0.5405   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266    0.3521   -1.0294 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9328    0.8131    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955    1.3965    1.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    0.6300    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138    0.4610    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861    0.2446    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849    0.0444    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808   -0.1995   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8665   -0.4162   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2894   -0.6790   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0938   -0.4827    0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5703   -0.7604    0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3245    0.3612    0.9724 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7919   -0.1406   -0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5965    0.2010   -1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4357    1.6294   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2580   -0.1301   -1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7467   -1.0447   -1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6698   -0.1171    1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7606   -1.5650    1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8049   -1.2289   -0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9963    1.0807    0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 16 15  1  0
 15 14  2  0
 14 13  1  0
 13 12  3  0
 12 11  1  0
 11 10  3  0
 10  9  1  0
  9  8  3  0
  8  6  1  0
  6  7  2  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  0
 17 26  1  0
 16 24  1  0
 16 25  1  0
 15 23  1  0
 14 22  1  0
  5 21  1  0
  4 19  1  0
  4 20  1  0
  3 18  1  0
M  END
Download

3D SDF for NP0206517 ([(8e)-10-hydroxydec-8-en-2,4,6-triynamido]acetic acid)


  Mrv1652309052204472D          

 17 16  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   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
    1.9520    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967    4.4270    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  3  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0206517

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H9NO4/c14-9-7-5-3-1-2-4-6-8-11(15)13-10-12(16)17/h5,7,14H,9-10H2,(H,13,15)(H,16,17)/b7-5+

> <INCHI_KEY>
OCCREIFXNSZZKA-FNORWQNLSA-N

> <FORMULA>
C12H9NO4

> <MOLECULAR_WEIGHT>
231.207

> <EXACT_MASS>
231.053157774

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
24.22335987651356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(8E)-10-hydroxydec-8-en-2,4,6-triynamido]acetic acid

> <JCHEM_LOGP>
0.10724909266666652

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.593437733246684

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1305017179841217

> <JCHEM_PKA_STRONGEST_BASIC>
-2.558700403856122

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
63.308400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(8E)-10-hydroxydec-8-en-2,4,6-triynamido]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0206517 ([(8e)-10-hydroxydec-8-en-2,4,6-triynamido]acetic acid)

Download
PDB for NP0206517 ([(8e)-10-hydroxydec-8-en-2,4,6-triynamido]acetic acid)
HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  O   UNK     0      -0.357   1.334   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.976   3.644   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.644   2.104   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.645   2.874   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.978   3.644   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.312   4.414   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.646   5.184   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.979   5.954   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.313   6.724   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.647   5.954   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.980   6.724   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.980   8.264   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    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

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3D PDB for NP0206517 ([(8e)-10-hydroxydec-8-en-2,4,6-triynamido]acetic acid)
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SMILES for NP0206517 ([(8e)-10-hydroxydec-8-en-2,4,6-triynamido]acetic acid)
OC\C=C\C#CC#CC#CC(=O)NCC(O)=O
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INCHI for NP0206517 ([(8e)-10-hydroxydec-8-en-2,4,6-triynamido]acetic acid)
InChI=1S/C12H9NO4/c14-9-7-5-3-1-2-4-6-8-11(15)13-10-12(16)17/h5,7,14H,9-10H2,(H,13,15)(H,16,17)/b7-5+
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H9NO4
Average Mass231.2070 Da
Monoisotopic Mass231.05316 Da
IUPAC Name2-[(8E)-10-hydroxydec-8-en-2,4,6-triynamido]acetic acid
Traditional Name[(8E)-10-hydroxydec-8-en-2,4,6-triynamido]acetic acid
CAS Registry NumberNot Available
SMILES
OC\C=C\C#CC#CC#CC(=O)NCC(O)=O
InChI Identifier
InChI=1S/C12H9NO4/c14-9-7-5-3-1-2-4-6-8-11(15)13-10-12(16)17/h5,7,14H,9-10H2,(H,13,15)(H,16,17)/b7-5+
InChI KeyOCCREIFXNSZZKA-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
ClassificationNot classified
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
logP0.11ChemAxon
pKa (Strongest Acidic)2.13ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.63 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity63.31 m³·mol⁻¹ChemAxon
Polarizability24.22 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. LOTUS database [Link]