Np mrd loader

Showing NP-Card for trideca-3,11-dien-5,7,9-triyne-1,2-diol (NP0274268)

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Record Information
Version2.0
Created at2022-09-08 21:36:08 UTC
Updated at2022-09-08 21:36:08 UTC
NP-MRD IDNP0274268
Secondary Accession NumbersNone
Natural Product Identification
Common Nametrideca-3,11-dien-5,7,9-triyne-1,2-diol
DescriptionAC1MI1CH belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. trideca-3,11-dien-5,7,9-triyne-1,2-diol is found in Bidens campylotheca and Carthamus tinctorius. AC1MI1CH is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0274268 (trideca-3,11-dien-5,7,9-triyne-1,2-diol)


  Mrv0541 04121502142D          

 15 14  0  0  0  0            999 V2000
    4.9500    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    5.0013    0.0000 C   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    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
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  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
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
Download

3D MOL for NP0274268 (trideca-3,11-dien-5,7,9-triyne-1,2-diol)

     RDKit          3D

 27 26  0  0  0  0  0  0  0  0999 V2000
    8.3061   -0.1389   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8602   -0.2391    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515    0.7999   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6399    0.6997    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435    0.5953    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463    0.4548    0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545    0.3309    0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    0.1770    0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386    0.0378    1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1511   -0.1317    1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9456   -0.5018    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4075   -0.6728    0.3947 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8425   -1.7118   -0.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0545    0.5997   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4217    0.4304   -0.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8726   -0.6666    0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6266    0.9173   -0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5513   -0.6099   -1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4407   -1.2085    0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4907    1.7541   -0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5495    0.0725    2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5189   -0.6924   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7101   -0.8515    1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1017   -2.1100   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7351    0.6867   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6982    1.4951    0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7680    0.4839    0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  1
 13 24  1  0
 14 25  1  0
 14 26  1  0
 15 27  1  0
M  END
Download

3D SDF for NP0274268 (trideca-3,11-dien-5,7,9-triyne-1,2-diol)


  Mrv0541 04121502142D          

 15 14  0  0  0  0            999 V2000
    4.9500    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    5.0013    0.0000 C   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    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
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  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
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0274268

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=CC#CC#CC#CC=CC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C13H12O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,10-11,13-15H,12H2,1H3

> <INCHI_KEY>
GVCJUCQUVWZELI-UHFFFAOYSA-N

> <FORMULA>
C13H12O2

> <MOLECULAR_WEIGHT>
200.237

> <EXACT_MASS>
200.083729626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.96056410743205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
trideca-3,11-dien-5,7,9-triyne-1,2-diol

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
1.9177204646666666

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.648293072935772

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.963432186238208

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9546626656947534

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
65.06880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trideca-3,11-dien-5,7,9-triyne-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0274268 (trideca-3,11-dien-5,7,9-triyne-1,2-diol)

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PDB for NP0274268 (trideca-3,11-dien-5,7,9-triyne-1,2-diol)
HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0       9.240  10.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.470   9.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   9.336   0.000  0.00  0.00           C+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
HETATM   14  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.080  -2.667   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   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

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3D PDB for NP0274268 (trideca-3,11-dien-5,7,9-triyne-1,2-diol)
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SMILES for NP0274268 (trideca-3,11-dien-5,7,9-triyne-1,2-diol)
CC=CC#CC#CC#CC=CC(O)CO
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INCHI for NP0274268 (trideca-3,11-dien-5,7,9-triyne-1,2-diol)
InChI=1S/C13H12O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,10-11,13-15H,12H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC13H12O2
Average Mass200.2370 Da
Monoisotopic Mass200.08373 Da
IUPAC Nametrideca-3,11-dien-5,7,9-triyne-1,2-diol
Traditional Nametrideca-3,11-dien-5,7,9-triyne-1,2-diol
CAS Registry NumberNot Available
SMILES
CC=CC#CC#CC#CC=CC(O)CO
InChI Identifier
InChI=1S/C13H12O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,10-11,13-15H,12H2,1H3
InChI KeyGVCJUCQUVWZELI-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
Bidens campylothecaLOTUS Database
Carthamus tinctoriusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohols  
Direct ParentLong-chain fatty alcohols  
Alternative Parents
Substituents
  • Long chain fatty alcohol
    • 

  • Secondary alcohol
    • 

  • 1,2-diol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • 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
logP2.65ALOGPS
logP1.92ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)13.96ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity65.07 m³·mol⁻¹ChemAxon
Polarizability23.96 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3036540  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]