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Showing NP-Card for (R)-3-Hydroxy-Octadecanoic acid (NP0334783)

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Record Information
Version2.0
Created at2024-09-10 19:56:33 UTC
Updated at2024-09-10 19:56:34 UTC
NP-MRD IDNP0334783
Secondary Accession NumbersNone
Natural Product Identification
Common Name(R)-3-Hydroxy-Octadecanoic acid
Description(R)-3-Hydroxy-Octadecanoic acid, also known as 3R-hydroxy-octadecanoate, 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 (R)-3-Hydroxy-Octadecanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334783 ((R)-3-Hydroxy-Octadecanoic acid)


  Mrv0541 02241201182D          

 22 21  0  0  1  0            999 V2000
   12.2837   -5.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9981   -5.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7126   -5.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4271   -5.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1416   -5.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8560   -5.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5706   -5.4333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2850   -5.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9995   -5.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7140   -5.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9995   -4.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5692   -5.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8547   -5.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1403   -5.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9133   -4.7061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1574   -4.6564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4258   -5.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7113   -5.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9969   -5.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824   -5.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5679   -5.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8535   -5.8462    0.0000 C   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  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  1  0  0  0
  7 16  1  6  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
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3D MOL for NP0334783 ((R)-3-Hydroxy-Octadecanoic acid)

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3D SDF for NP0334783 ((R)-3-Hydroxy-Octadecanoic acid)

  Mrv0541 02241201182D          

 22 21  0  0  1  0            999 V2000
   12.2837   -5.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9981   -5.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7126   -5.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4271   -5.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1416   -5.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8560   -5.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5706   -5.4333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2850   -5.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9995   -5.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7140   -5.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9995   -4.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5692   -5.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8547   -5.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1403   -5.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9133   -4.7061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1574   -4.6564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4258   -5.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7113   -5.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9969   -5.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824   -5.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5679   -5.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8535   -5.8462    0.0000 C   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  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  1  0  0  0
  7 16  1  6  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334783

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m1/s1

> <INCHI_KEY>
POMQYTSPMKEQNB-QGZVFWFLSA-N

> <FORMULA>
C18H36O3

> <MOLECULAR_WEIGHT>
300.4766

> <EXACT_MASS>
300.266445018

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.383811145215375

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-hydroxyoctadecanoic acid

> <ALOGPS_LOGP>
6.83

> <JCHEM_LOGP>
5.914909040666667

> <ALOGPS_LOGS>
-5.30

> <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>
87.80109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-hydroxyoctadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334783 ((R)-3-Hydroxy-Octadecanoic acid)
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PDB for NP0334783 ((R)-3-Hydroxy-Octadecanoic acid)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      22.930 -10.142   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.263 -10.912   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.597 -10.142   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.931 -10.912   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.264 -10.142   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.598 -10.912   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.932 -10.142   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.265 -10.912   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.599 -10.142   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      34.933 -10.912   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      33.599  -8.602   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      21.596 -10.912   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.262 -10.142   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.929 -10.913   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      29.705  -8.785   0.000  0.00  0.00           O+0
HETATM   16  H   UNK     0      32.027  -8.692   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0      17.595 -10.143   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.261 -10.913   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.928 -10.143   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.594 -10.913   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.260 -10.143   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.927 -10.913   0.000  0.00  0.00           C+0
CONECT    1    2   12                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   15   16                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    1   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   17                                                       
CONECT   15    7                                                            
CONECT   16    7                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

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3D PDB for NP0334783 ((R)-3-Hydroxy-Octadecanoic acid)
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SMILES for NP0334783 ((R)-3-Hydroxy-Octadecanoic acid)
[H][C@@](O)(CCCCCCCCCCCCCCC)CC(O)=O
Download
INCHI for NP0334783 ((R)-3-Hydroxy-Octadecanoic acid)
InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m1/s1
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Synonyms
ValueSource
(R)-3-Hydroxy-octadecanoateGenerator
3R-Hydroxy-octadecanoateHMDB
Chemical FormulaC18H36O3
Average Mass300.4766 Da
Monoisotopic Mass300.26645 Da
IUPAC Name(3R)-3-hydroxyoctadecanoic acid
Traditional Name(3R)-3-hydroxyoctadecanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(CCCCCCCCCCCCCCC)CC(O)=O
InChI Identifier
InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m1/s1
InChI KeyPOMQYTSPMKEQNB-QGZVFWFLSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description 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
logP6.83ALOGPS
logP5.91ChemAxon
logS-5.3ALOGPS
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 Count16ChemAxon
Refractivity87.8 m³·mol⁻¹ChemAxon
Polarizability39.38 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0010737  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB027884  
KNApSAcK IDNot Available
Chemspider ID4472263  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5312838  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References