Showing NP-Card for (R)-2-Hydroxysterculic acid (NP0335208)

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Record Information
Version2.0
Created at2024-09-11 00:33:20 UTC
Updated at2024-09-11 00:33:20 UTC
NP-MRD IDNP0335208
Secondary Accession NumbersNone
Natural Product Identification
Common Name(R)-2-Hydroxysterculic acid
Description(R)-2-Hydroxysterculic acid 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. Based on a literature review very few articles have been published on (R)-2-Hydroxysterculic acid.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335208 ((R)-2-Hydroxysterculic acid)

  Mrv2104 05262303052D          

 22 22  0  0  0  0            999 V2000
    7.8592   11.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   11.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   10.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    7.0638    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
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  2  0  0  0  0
 22 19  1  0  0  0  0
M  END
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3D MOL for NP0335208 ((R)-2-Hydroxysterculic acid)

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3D SDF for NP0335208 ((R)-2-Hydroxysterculic acid)
  Mrv2104 05262303052D          

 22 22  0  0  0  0            999 V2000
    7.8592   11.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   11.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   10.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    7.0638    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
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  2  0  0  0  0
 22 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335208

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC1=C(CCCCCCC(O)C(O)=O)C1

> <INCHI_IDENTIFIER>
InChI=1/C19H34O3/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(20)19(21)22/h18,20H,2-15H2,1H3,(H,21,22)

> <INCHI_KEY>
NIMPMJIXSJYVEO-UHFFFAOYNA-N

> <FORMULA>
C19H34O3

> <MOLECULAR_WEIGHT>
310.478

> <EXACT_MASS>
310.250794955

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.512006211398656

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-8-(2-octylcycloprop-1-en-1-yl)octanoic acid

> <JCHEM_LOGP>
5.491160506000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.284148888094805

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.091471679711538

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7975287131564666

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
91.05519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-8-(2-octylcycloprop-1-en-1-yl)octanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335208 ((R)-2-Hydroxysterculic acid)
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PDB for NP0335208 ((R)-2-Hydroxysterculic acid)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      14.671  22.219   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337  21.449   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337  19.909   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  19.139   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  17.599   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  16.829   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.565  10.876   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.231  11.646   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  15.289   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.898  11.646   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.897  10.876   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  14.519   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.232  10.876   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.564  11.646   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.106  11.646   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  12.979   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.566  11.646   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.770  10.876   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.104  11.646   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.770   9.336   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -3.437  10.876   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.104  13.186   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    9                                                       
CONECT    7    8   10                                                       
CONECT    8    7   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   16                                                       
CONECT   13   10   17                                                       
CONECT   14   11   18                                                       
CONECT   15   16   17                                                       
CONECT   16   12   15   17                                                  
CONECT   17   13   15   16                                                  
CONECT   18   14   19   20                                                  
CONECT   19   18   21   22                                                  
CONECT   20   18                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

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3D PDB for NP0335208 ((R)-2-Hydroxysterculic acid)
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SMILES for NP0335208 ((R)-2-Hydroxysterculic acid)
CCCCCCCCC1=C(CCCCCCC(O)C(O)=O)C1
Download
INCHI for NP0335208 ((R)-2-Hydroxysterculic acid)
InChI=1/C19H34O3/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(20)19(21)22/h18,20H,2-15H2,1H3,(H,21,22)
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Synonyms
ValueSource
(R)-2-HydroxysterculateGenerator
Chemical FormulaC19H34O3
Average Mass310.4780 Da
Monoisotopic Mass310.25079 Da
IUPAC Name2-hydroxy-8-(2-octylcycloprop-1-en-1-yl)octanoic acid
Traditional Name2-hydroxy-8-(2-octylcycloprop-1-en-1-yl)octanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCC1=C(CCCCCCC(O)C(O)=O)C1
InChI Identifier
InChI=1/C19H34O3/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(20)19(21)22/h18,20H,2-15H2,1H3,(H,21,22)
InChI KeyNIMPMJIXSJYVEO-UHFFFAOYNA-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 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
    • 

  • Medium-chain fatty acid
    • 

  • Hydroxy fatty acid
    • 

  • Alpha-hydroxy acid
    • 

  • Hydroxy acid
    • 

  • Monosaccharide
    • 

  • Secondary alcohol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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
logP5.49ChemAxon
pKa (Strongest Acidic)4.09ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity91.06 m³·mol⁻¹ChemAxon
Polarizability39.51 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
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