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Showing NP-Card for 6-hydroxy-3,7-dimethyloctanoic acid (NP0279082)

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Record Information
Version2.0
Created at2022-09-09 04:20:45 UTC
Updated at2022-09-09 04:20:46 UTC
NP-MRD IDNP0279082
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-hydroxy-3,7-dimethyloctanoic acid
Description6-Hydroxy-3,7-dimethyloctanoic 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-hydroxy-3,7-dimethyloctanoic acid is found in Apis cerana. Based on a literature review very few articles have been published on 6-hydroxy-3,7-dimethyloctanoic acid.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0279082 (6-hydroxy-3,7-dimethyloctanoic acid)


  Mrv1652309092206202D          

 13 12  0  0  0  0            999 V2000
    6.5704    1.3184    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
    4.4270    3.3809    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 C   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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
Download

3D MOL for NP0279082 (6-hydroxy-3,7-dimethyloctanoic acid)

     RDKit          3D

 33 32  0  0  0  0  0  0  0  0999 V2000
   -3.4550   -0.3730    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7576    0.7458    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718    0.6768   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016    0.8545    0.4952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6812    1.8877   -0.1946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353   -0.4230    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -0.0860    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624   -1.2099    0.2483 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9259   -1.5994   -1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -0.6961    0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5911    0.5338   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842    0.4856   -1.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318    1.7014    0.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0160   -1.0070    0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751    0.0135    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377   -0.9990    1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2283    1.7091    0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0769    1.1701   -1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347    1.1477   -1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511   -0.4069   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1364    1.0341    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558    2.4201   -0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5638   -0.6355   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046   -1.3082    0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103    0.0674    1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932    0.8299    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200   -2.0957    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831   -2.5087   -1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5840   -0.7416   -1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634   -1.8515   -1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191   -0.4661    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -1.4608    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800    2.5910    0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 13  1  0
 11 12  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  1
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  1
  9 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 13 33  1  0
M  END
Download

3D SDF for NP0279082 (6-hydroxy-3,7-dimethyloctanoic acid)


  Mrv1652309092206202D          

 13 12  0  0  0  0            999 V2000
    6.5704    1.3184    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
    4.4270    3.3809    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 C   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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0279082

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(O)CCC(C)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)

> <INCHI_KEY>
IQBGVZDRJBTLDN-UHFFFAOYSA-N

> <FORMULA>
C10H20O3

> <MOLECULAR_WEIGHT>
188.267

> <EXACT_MASS>
188.141244504

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
21.587010502781396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-3,7-dimethyloctanoic acid

> <JCHEM_LOGP>
1.9653068533333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.778973395608826

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.982186899470322

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1458774102780267

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
50.9653

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-3,7-dimethyloctanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0279082 (6-hydroxy-3,7-dimethyloctanoic acid)

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PDB for NP0279082 (6-hydroxy-3,7-dimethyloctanoic acid)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      12.265   2.461   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.264   6.311   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.930   2.461   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    2   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0279082 (6-hydroxy-3,7-dimethyloctanoic acid)
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SMILES for NP0279082 (6-hydroxy-3,7-dimethyloctanoic acid)
CC(C)C(O)CCC(C)CC(O)=O
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INCHI for NP0279082 (6-hydroxy-3,7-dimethyloctanoic acid)
InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)
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Synonyms
ValueSource
6-Hydroxy-3,7-dimethyloctanoateGenerator
Chemical FormulaC10H20O3
Average Mass188.2670 Da
Monoisotopic Mass188.14124 Da
IUPAC Name6-hydroxy-3,7-dimethyloctanoic acid
Traditional Name6-hydroxy-3,7-dimethyloctanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)C(O)CCC(C)CC(O)=O
InChI Identifier
InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)
InChI KeyIQBGVZDRJBTLDN-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
Apis ceranaLOTUS 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
    • 

  • Branched fatty acid
    • 

  • Hydroxy fatty acid
    • 

  • Methyl-branched fatty acid
    • 

  • Fatty acyl
    • 

  • Fatty acid
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP1.97ChemAxon
pKa (Strongest Acidic)4.98ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity50.97 m³·mol⁻¹ChemAxon
Polarizability21.59 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 ID10466769  
KEGG Compound IDC18067  
BioCyc ID6-Hydroxy-37-dimethyloctanoate  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23422948  
PDB IDNot Available
ChEBI ID50451  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]