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Showing NP-Card for 2-hydroxyheptanoic acid (NP0262080)

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Record Information
Version2.0
Created at2022-09-08 04:42:23 UTC
Updated at2022-09-08 04:42:23 UTC
NP-MRD IDNP0262080
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-hydroxyheptanoic acid
Description2-Hydroxyheptanoic acid, also known as 2-hydroxy enanthoate, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. A monohydroxy fatty acid that is heptanoic acid with a hydroxy group substituted at position C-2. 2-hydroxyheptanoic acid is found in Trypanosoma brucei. 2-hydroxyheptanoic acid was first documented in 2010 (PMID: 20120041). 2-Hydroxyheptanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0262080 (2-hydroxyheptanoic acid)


  Mrv1652310071717402D          

 10  9  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
M  END
Download

3D MOL for NP0262080 (2-hydroxyheptanoic acid)

     RDKit          3D

 24 23  0  0  0  0  0  0  0  0999 V2000
    3.8590   -0.1106    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314    0.5182    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636   -0.4038    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006    0.3659    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1378   -0.4620    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446    0.4090   -0.1103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2894    0.7913   -1.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5488   -0.4540    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8363   -0.9406    1.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3912   -0.7521   -0.9964 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718    0.2676   -0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565   -1.2012    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568    0.2751    1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    0.8090   -1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040    1.4103    0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695   -1.2917   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401   -0.7488    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013    1.2615    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586    0.7171   -1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928   -0.6670    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167   -1.3877   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309    1.2736    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0267    1.7408   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0435   -1.4201   -1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8 10  1  0
  8  9  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  1
  7 23  1  0
 10 24  1  0
M  END
Download

3D SDF for NP0262080 (2-hydroxyheptanoic acid)


  Mrv1652310071717402D          

 10  9  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0262080

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O3/c1-2-3-4-5-6(8)7(9)10/h6,8H,2-5H2,1H3,(H,9,10)

> <INCHI_KEY>
RGMMREBHCYXQMA-UHFFFAOYSA-N

> <FORMULA>
C7H14O3

> <MOLECULAR_WEIGHT>
146.186

> <EXACT_MASS>
146.094294311

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.098433564582187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxyheptanoic acid

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.3843988720000002

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.284149087160593

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.349022838394678

> <JCHEM_PKA_STRONGEST_BASIC>
-3.797528626383646

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
37.1668

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy enanthoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0262080 (2-hydroxyheptanoic acid)

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PDB for NP0262080 (2-hydroxyheptanoic acid)
HEADER    PROTEIN                                 07-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-OCT-17         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.955   1.127   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    8                                                  
CONECT    7    6    9   10                                                  
CONECT    8    6                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0262080 (2-hydroxyheptanoic acid)
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SMILES for NP0262080 (2-hydroxyheptanoic acid)
CCCCCC(O)C(O)=O
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INCHI for NP0262080 (2-hydroxyheptanoic acid)
InChI=1S/C7H14O3/c1-2-3-4-5-6(8)7(9)10/h6,8H,2-5H2,1H3,(H,9,10)
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View in JSmol
Synonyms
ValueSource
2-Hydroxy enanthoic acidChEBI
2-Hydroxy enanthoateGenerator
2-HydroxyheptanoateGenerator
Chemical FormulaC7H14O3
Average Mass146.1860 Da
Monoisotopic Mass146.09429 Da
IUPAC Name2-hydroxyheptanoic acid
Traditional Name2-hydroxy enanthoic acid
CAS Registry NumberNot Available
SMILES
CCCCCC(O)C(O)=O
InChI Identifier
InChI=1S/C7H14O3/c1-2-3-4-5-6(8)7(9)10/h6,8H,2-5H2,1H3,(H,9,10)
InChI KeyRGMMREBHCYXQMA-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
Trypanosoma bruceiLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentMedium-chain fatty acids  
Alternative Parents
Substituents
  • Medium-chain fatty acid
    • 

  • Branched fatty acid
    • 

  • Methyl-branched fatty acid
    • 

  • Hydroxy fatty acid
    • 

  • Alpha-hydroxy acid
    • 

  • Hydroxy acid
    • 

  • Monosaccharide
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organic oxygen 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
logP1.25ALOGPS
logP1.38ChemAxon
logS-0.67ALOGPS
pKa (Strongest Acidic)4.35ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity37.17 m³·mol⁻¹ChemAxon
Polarizability16.1 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0161034  
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 Compound2750949  
PDB IDNot Available
ChEBI ID73752  
Good Scents IDNot Available
References
General References
  1. Verma S, Ray AK, De BK: Bioconversion of heptanal to heptanol by Saccharomyces cerevisiae. Yeast. 2010 May;27(5):269-75. doi: 10.1002/yea.1750. [PubMed:20120041  ] 
  2. LOTUS database [Link]