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Showing NP-Card for 6-hydroxy-4-oxohexyl acetate (NP0268000)

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Record Information
Version1.0
Created at2022-09-08 12:58:31 UTC
Updated at2022-09-08 12:58:31 UTC
NP-MRD IDNP0268000
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-hydroxy-4-oxohexyl acetate
Description6-Hydroxy-4-oxohexyl acetate 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. 6-hydroxy-4-oxohexyl acetate is found in Craterellus cornucopioides. It was first documented in 2022 (PMID: 36103351). Based on a literature review a significant number of articles have been published on 6-Hydroxy-4-oxohexyl acetate (PMID: 36102111) (PMID: 36102750) (PMID: 36102055) (PMID: 36100999).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0268000 (6-hydroxy-4-oxohexyl acetate)


  Mrv1652309082214582D          

 12 11  0  0  0  0            999 V2000
    2.2836    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
    2.9980    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 O   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
    5.1414    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
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    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
    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
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for NP0268000 (6-hydroxy-4-oxohexyl acetate)

     RDKit          3D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.6935    0.6369    1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0324   -0.3725    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5530   -0.7771   -0.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102   -0.8694    0.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0464   -1.8189    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776   -1.2975   -1.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151   -0.0320   -1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114   -0.1470   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -1.1726    0.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542    1.0743   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5385    0.7598    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2614    1.9425    0.6391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890    1.3171    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1472    0.1290    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4382    1.2407    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185   -2.0755    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6655   -2.7578    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6160   -1.1739   -1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390   -2.1054   -1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285    0.3611   -2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795    0.7325   -0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784    1.7722    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    1.6018   -1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454    0.0662   -0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    0.2836    1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    2.6819    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
M  END
Download

3D SDF for NP0268000 (6-hydroxy-4-oxohexyl acetate)


  Mrv1652309082214582D          

 12 11  0  0  0  0            999 V2000
    2.2836    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
    2.9980    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 O   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
    5.1414    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
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    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
    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
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0268000

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCCCC(=O)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O4/c1-7(10)12-6-2-3-8(11)4-5-9/h9H,2-6H2,1H3

> <INCHI_KEY>
DMZIZFTYGQIAMJ-UHFFFAOYSA-N

> <FORMULA>
C8H14O4

> <MOLECULAR_WEIGHT>
174.196

> <EXACT_MASS>
174.089208931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.441596271240314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-4-oxohexyl acetate

> <JCHEM_LOGP>
-0.32440419566666656

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.59518527833185

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.785493799736923

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4405933498091734

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
42.904500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-4-oxohexyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0268000 (6-hydroxy-4-oxohexyl acetate)

Download
PDB for NP0268000 (6-hydroxy-4-oxohexyl acetate)
HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.596   6.311   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.930   4.001   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.265   2.461   0.000  0.00  0.00           O+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
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   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 NP0268000 (6-hydroxy-4-oxohexyl acetate)
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SMILES for NP0268000 (6-hydroxy-4-oxohexyl acetate)
CC(=O)OCCCC(=O)CCO
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INCHI for NP0268000 (6-hydroxy-4-oxohexyl acetate)
InChI=1S/C8H14O4/c1-7(10)12-6-2-3-8(11)4-5-9/h9H,2-6H2,1H3
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View in JSmol
Synonyms
ValueSource
6-Hydroxy-4-oxohexyl acetic acidGenerator
Chemical FormulaC8H14O4
Average Mass174.1960 Da
Monoisotopic Mass174.08921 Da
IUPAC Name6-hydroxy-4-oxohexyl acetate
Traditional Name6-hydroxy-4-oxohexyl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OCCCC(=O)CCO
InChI Identifier
InChI=1S/C8H14O4/c1-7(10)12-6-2-3-8(11)4-5-9/h9H,2-6H2,1H3
InChI KeyDMZIZFTYGQIAMJ-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
Craterellus cornucopioidesLOTUS 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
    • 

  • Beta-hydroxy ketone
    • 

  • Ketone
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP-0.32ChemAxon
pKa (Strongest Acidic)15.79ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity42.9 m³·mol⁻¹ChemAxon
Polarizability18.44 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 ID78435758  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139588593  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Rouleau M, Neveu B, Caron P, Morin F, Toren P, Lacombe L, Turcotte V, Levesque E, Guillemette C, Pouliot F: Extensive Alteration of Androgen Precursor Levels After Castration in Prostate Cancer Patients and Their Association With Active Androgen Level. J Urol. 2022 Dec;208(6):1214-1225. doi: 10.1097/JU.0000000000002923. Epub 2022  Sep 14. [PubMed:36102111  ] 
  2. Kalathil S, Miller M, Reisner E: Microbial Fermentation of Polyethylene Terephthalate (PET) Plastic Waste for the Production of Chemicals or Electricity. Angew Chem Int Ed Engl. 2022 Nov 7;61(45):e202211057. doi:  10.1002/anie.202211057. Epub 2022 Oct 10. [PubMed:36103351  ] 
  3. Yirgu A, Mekonnen Y, Eyado A, Staropoli A, Vinale F: Biological and phytochemical characterization of Phragmanthera regularis (Loranthaceae) from Ethiopia. Nat Prod Res. 2023 Jun;37(11):1816-1821. doi: 10.1080/14786419.2022.2123478. Epub  2022 Sep 14. [PubMed:36102750  ] 
  4. Huang C, Hu Z, Yi YQ, Chen X, Wu X, Su W, Cui Z: High performance printed organic electrochromic devices based on an optimized UV curable solid-state electrolyte. Nanoscale. 2022 Oct 6;14(38):14122-14128. doi: 10.1039/d2nr03209k. [PubMed:36102055  ] 
  5. Bell E, Rattray JE, Sloan K, Sherry A, Pilloni G, Hubert CRJ: Hyperthermophilic endospores germinate and metabolize organic carbon in sediments heated to 80 degrees C. Environ Microbiol. 2022 Nov;24(11):5534-5545. doi: 10.1111/1462-2920.16167. Epub  2022 Sep 13. [PubMed:36100999  ] 
  6. LOTUS database [Link]