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Showing NP-Card for 6-hydroxyoct-7-enoic acid (NP0224405)

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Record Information
Version2.0
Created at2022-09-06 02:45:20 UTC
Updated at2022-09-06 02:45:20 UTC
NP-MRD IDNP0224405
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-hydroxyoct-7-enoic acid
Description6-Hydroxyoct-7-enoic acid belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. 6-hydroxyoct-7-enoic acid is found in Ulva fasciata. 6-Hydroxyoct-7-enoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0224405 (6-hydroxyoct-7-enoic acid)


  Mrv1533004241512242D          

 11 10  0  0  0  0            999 V2000
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
Download

3D MOL for NP0224405 (6-hydroxyoct-7-enoic acid)

     RDKit          3D

 25 24  0  0  0  0  0  0  0  0999 V2000
   -3.7562    1.6614   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141    0.5303   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979    0.3546   -0.5269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7491   -0.1913   -1.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357   -0.5991    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757   -0.9109   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612    0.3532   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    0.1468   -0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3444   -0.7540    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2550   -2.0039    0.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1884   -0.2031    1.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2447    2.4778   -0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7750    1.8206   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5934   -0.2854    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435    1.3530   -0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441   -1.1837   -1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788   -1.5243    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0253   -0.1787    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8301   -1.6761    0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546   -1.3872   -1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208    1.0134   -0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641    0.8886    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662   -0.2692   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551    1.1574   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1409   -0.5904    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 11  1  0
  9 10  2  0
  3  2  1  0
  2  1  2  3
  4 16  1  0
  3 15  1  6
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
 11 25  1  0
  2 14  1  0
  1 12  1  0
  1 13  1  0
M  END
Download

3D SDF for NP0224405 (6-hydroxyoct-7-enoic acid)


  Mrv1533004241512242D          

 11 10  0  0  0  0            999 V2000
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0224405

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(CCCCC(O)=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O3/c1-2-7(9)5-3-4-6-8(10)11/h2,7,9H,1,3-6H2,(H,10,11)

> <INCHI_KEY>
OULIEBSNQYVDGJ-UHFFFAOYSA-N

> <FORMULA>
C8H14O3

> <MOLECULAR_WEIGHT>
158.197

> <EXACT_MASS>
158.094294311

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.247319218947403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxyoct-7-enoic acid

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
1.165234404333333

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.48763281354803

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.800468276233259

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7107095661071

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
41.8352

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxyoct-7-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0224405 (6-hydroxyoct-7-enoic acid)

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PDB for NP0224405 (6-hydroxyoct-7-enoic acid)
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      13.598   6.311   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.596   4.771   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       6.930   2.461   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    2   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0224405 (6-hydroxyoct-7-enoic acid)
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SMILES for NP0224405 (6-hydroxyoct-7-enoic acid)
OC(CCCCC(O)=O)C=C
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INCHI for NP0224405 (6-hydroxyoct-7-enoic acid)
InChI=1S/C8H14O3/c1-2-7(9)5-3-4-6-8(10)11/h2,7,9H,1,3-6H2,(H,10,11)
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View in JSmol
Synonyms
ValueSource
6-Hydroxyoct-7-enoateGenerator
6-Hydroxy-7-octenoateGenerator
Chemical FormulaC8H14O3
Average Mass158.1970 Da
Monoisotopic Mass158.09429 Da
IUPAC Name6-hydroxyoct-7-enoic acid
Traditional Name6-hydroxyoct-7-enoic acid
CAS Registry NumberNot Available
SMILES
OC(CCCCC(O)=O)C=C
InChI Identifier
InChI=1S/C8H14O3/c1-2-7(9)5-3-4-6-8(10)11/h2,7,9H,1,3-6H2,(H,10,11)
InChI KeyOULIEBSNQYVDGJ-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
Ulva fasciataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassHydroxy acids and derivatives  
Sub ClassMedium-chain hydroxy acids and derivatives  
Direct ParentMedium-chain hydroxy acids and derivatives  
Alternative Parents
Substituents
  • Medium-chain hydroxy acid
    • 

  • Medium-chain fatty acid
    • 

  • Hydroxy fatty acid
    • 

  • Fatty acyl
    • 

  • Fatty acid
    • 

  • Unsaturated fatty acid
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP0.73ALOGPS
logP1.17ChemAxon
logS-0.78ALOGPS
pKa (Strongest Acidic)4.8ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity41.84 m³·mol⁻¹ChemAxon
Polarizability17.25 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22561012  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]