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Showing NP-Card for 10-hydroxydeca-2,8-dien-4,6-diynal (NP0320515)

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Record Information
Version2.0
Created at2022-09-11 22:12:38 UTC
Updated at2022-09-11 22:12:38 UTC
NP-MRD IDNP0320515
Secondary Accession NumbersNone
Natural Product Identification
Common Name10-hydroxydeca-2,8-dien-4,6-diynal
Description10-Hydroxydeca-2,8-dien-4,6-diynal 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. 10-hydroxydeca-2,8-dien-4,6-diynal is found in Felicia fruticosa. 10-Hydroxydeca-2,8-dien-4,6-diynal is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0320515 (10-hydroxydeca-2,8-dien-4,6-diynal)


  Mrv1533004241511352D          

 12 11  0  0  0  0            999 V2000
    4.9500    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    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  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
Download

3D MOL for NP0320515 (10-hydroxydeca-2,8-dien-4,6-diynal)

     RDKit          3D

 20 19  0  0  0  0  0  0  0  0999 V2000
    3.6592    0.8488    0.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479    1.0091    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    0.7065   -1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7941    0.2547   -2.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290    0.0465   -1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.1247   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120   -0.3093   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636   -0.4543    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486   -0.6233    0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2379   -0.6464    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5751   -0.8169    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5144   -0.9417    2.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6188    1.3840    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7745    0.8505   -1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8519    0.0228   -3.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382   -0.7319    2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1889   -0.5416   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1202   -1.7037    0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2382    0.0628    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3767   -0.7274    2.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  3  0
  7  6  1  0
  6  5  3  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  2  0
 12 20  1  0
 11 18  1  0
 11 19  1  0
 10 17  1  0
  9 16  1  0
  4 15  1  0
  3 14  1  0
  2 13  1  0
M  END
Download

3D SDF for NP0320515 (10-hydroxydeca-2,8-dien-4,6-diynal)


  Mrv1533004241511352D          

 12 11  0  0  0  0            999 V2000
    4.9500    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    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  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0320515

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC=CC#CC#CC=CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O2/c11-9-7-5-3-1-2-4-6-8-10-12/h5-9,12H,10H2

> <INCHI_KEY>
ZYLXEOPOHOJLCF-UHFFFAOYSA-N

> <FORMULA>
C10H8O2

> <MOLECULAR_WEIGHT>
160.172

> <EXACT_MASS>
160.052429498

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
18.015960689582357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-hydroxydeca-2,8-dien-4,6-diynal

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
0.9550985409999998

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.565543349803015

> <JCHEM_PKA_STRONGEST_BASIC>
-2.55143133879616

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
51.2596

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-hydroxydeca-2,8-dien-4,6-diynal

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0320515 (10-hydroxydeca-2,8-dien-4,6-diynal)

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PDB for NP0320515 (10-hydroxydeca-2,8-dien-4,6-diynal)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  O   UNK     0       9.240   8.002   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.700   8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.390   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.080   2.667   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  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000  -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                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0320515 (10-hydroxydeca-2,8-dien-4,6-diynal)
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SMILES for NP0320515 (10-hydroxydeca-2,8-dien-4,6-diynal)
OCC=CC#CC#CC=CC=O
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INCHI for NP0320515 (10-hydroxydeca-2,8-dien-4,6-diynal)
InChI=1S/C10H8O2/c11-9-7-5-3-1-2-4-6-8-10-12/h5-9,12H,10H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H8O2
Average Mass160.1720 Da
Monoisotopic Mass160.05243 Da
IUPAC Name10-hydroxydeca-2,8-dien-4,6-diynal
Traditional Name10-hydroxydeca-2,8-dien-4,6-diynal
CAS Registry NumberNot Available
SMILES
OCC=CC#CC#CC=CC=O
InChI Identifier
InChI=1S/C10H8O2/c11-9-7-5-3-1-2-4-6-8-10-12/h5-9,12H,10H2
InChI KeyZYLXEOPOHOJLCF-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
Felicia fruticosaLOTUS Database
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
    • 

  • Medium-chain aldehyde
    • 

  • Enal
    • 

  • Alpha,beta-unsaturated aldehyde
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aldehyde
    • 

  • 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
logP1.81ALOGPS
logP0.96ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)15.57ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity51.26 m³·mol⁻¹ChemAxon
Polarizability18.02 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]