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Showing NP-Card for (R)-3-Hydroxy-tetradecanoic acid (NP0334604)

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Record Information
Version2.0
Created at2024-09-10 19:06:35 UTC
Updated at2024-09-10 19:06:35 UTC
NP-MRD IDNP0334604
Secondary Accession NumbersNone
Natural Product Identification
Common Name(R)-3-Hydroxy-tetradecanoic acid
Description(R)-3-Hydroxy-tetradecanoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review very few articles have been published on (R)-3-Hydroxy-tetradecanoic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334604 ((R)-3-Hydroxy-tetradecanoic acid)

FTT
  Mrv2104 05252321382D          

 18 17  0  0  0  0            999 V2000
   -4.6445    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    0.1646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5010   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3591   -0.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    0.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6445    0.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154   -0.4193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  1  0  0  0
  3 18  1  1  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
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3D MOL for NP0334604 ((R)-3-Hydroxy-tetradecanoic acid)

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3D SDF for NP0334604 ((R)-3-Hydroxy-tetradecanoic acid)
FTT
  Mrv2104 05252321382D          

 18 17  0  0  0  0            999 V2000
   -4.6445    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    0.1646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5010   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3591   -0.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    0.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6445    0.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154   -0.4193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  1  0  0  0
  3 18  1  1  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334604

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](O)(CCCCCCCCCCC)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/s2

> <INCHI_KEY>
ATRNZOYKSNPPBF-UGPWUYPHNA-N

> <FORMULA>
C14H28O3

> <MOLECULAR_WEIGHT>
244.375

> <EXACT_MASS>
244.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
30.856556396012678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-hydroxytetradecanoic acid

> <JCHEM_LOGP>
4.136634380666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.288498288670866

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.671850167040888

> <JCHEM_PKA_STRONGEST_BASIC>
-2.798587426318786

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
69.3971

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-myristic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334604 ((R)-3-Hydroxy-tetradecanoic acid)
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PDB for NP0334604 ((R)-3-Hydroxy-tetradecanoic acid)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: FTT                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      -8.670   0.307   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.336  -0.463   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.002   0.307   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.669  -0.463   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.335   0.307   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.001  -0.463   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.667   0.307   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.667  -0.463   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.001   0.307   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.334  -0.463   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.668   0.307   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.002  -0.463   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.336   0.307   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.669  -0.463   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -10.004  -0.463   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -6.002   1.847   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -8.670   1.847   0.000  0.00  0.00           O+0
HETATM   18  H   UNK     0      -6.002  -0.783   0.000  0.00  0.00           H+0
CONECT    1    2   15   17                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   16   18                                             
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   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15    1                                                            
CONECT   16    3                                                            
CONECT   17    1                                                            
CONECT   18    3                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

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3D PDB for NP0334604 ((R)-3-Hydroxy-tetradecanoic acid)
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SMILES for NP0334604 ((R)-3-Hydroxy-tetradecanoic acid)
[H][C@@](O)(CCCCCCCCCCC)CC(O)=O
Download
INCHI for NP0334604 ((R)-3-Hydroxy-tetradecanoic acid)
InChI=1/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/s2
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View in JSmol
Synonyms
ValueSource
(R)-3-Hydroxy-tetradecanoateGenerator
Chemical FormulaC14H28O3
Average Mass244.3750 Da
Monoisotopic Mass244.20384 Da
IUPAC Name(3S)-3-hydroxytetradecanoic acid
Traditional Name3-hydroxy-myristic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(CCCCCCCCCCC)CC(O)=O
InChI Identifier
InChI=1/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/s2
InChI KeyATRNZOYKSNPPBF-UGPWUYPHNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentLong-chain fatty acids  
Alternative Parents
Substituents
  • Long-chain fatty acid
    • 

  • Hydroxy fatty acid
    • 

  • Beta-hydroxy acid
    • 

  • Hydroxy acid
    • 

  • Secondary alcohol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • 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
logP4.14ChemAxon
pKa (Strongest Acidic)4.67ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity69.4 m³·mol⁻¹ChemAxon
Polarizability30.86 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 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