NP-MRD: Showing NP-Card for (2s,3r,11e)-3-hydroxy-2-tetradecyloctadec-11-enoic acid (NP0189676)

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Record Information

Version

2.0

Created at

2022-09-04 06:11:54 UTC

Updated at

2022-09-04 06:11:54 UTC

NP-MRD ID

NP0189676

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,11e)-3-hydroxy-2-tetradecyloctadec-11-enoic acid

Description

(2S,3R,11E)-3-hydroxy-2-tetradecyloctadec-11-enoic 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. (2s,3r,11e)-3-hydroxy-2-tetradecyloctadec-11-enoic acid is found in Corynebacterium diphtheriae. Based on a literature review very few articles have been published on (2S,3R,11E)-3-hydroxy-2-tetradecyloctadec-11-enoic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309042208112D          

 35 34  0  0  1  0            999 V2000
    5.9448    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3737    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6618    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    8.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    8.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  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  2  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 18 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END


  Mrv1652309042208112D          

 35 34  0  0  1  0            999 V2000
    5.9448    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3737    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6618    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    8.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    8.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  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  2  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 18 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0189676

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC[C@@H]([C@H](O)CCCCCCC\C=C\CCCCCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H62O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)30(32(34)35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,30-31,33H,3-12,14,16-29H2,1-2H3,(H,34,35)/b15-13+/t30-,31+/m0/s1

> <INCHI_KEY>
YMVMCKYMVINFCX-PLVOAJHGSA-N

> <FORMULA>
C32H62O3

> <MOLECULAR_WEIGHT>
494.845

> <EXACT_MASS>
494.469895856

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
66.95851632314043

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,11E)-3-hydroxy-2-tetradecyloctadec-11-enoic acid

> <JCHEM_LOGP>
11.875366307333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.971775251746813

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.790636032425394

> <JCHEM_PKA_STRONGEST_BASIC>
-2.931661420779502

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
153.30520000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,11E)-3-hydroxy-2-tetradecyloctadec-11-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      11.097  14.107   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.431  13.337   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.764  14.107   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.098  13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.432  14.107   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.765  13.337   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.099  14.107   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.433  13.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      31.102  11.797   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      37.770  14.107   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      51.107  14.107   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.436  15.647   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      33.769  16.417   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      31.102  16.417   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                                                       
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   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   33                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   18   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   68    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R,11E)-3-Hydroxy-2-tetradecyloctadec-11-enoate	Generator

Chemical Formula

C₃₂H₆₂O₃

Average Mass

494.8450 Da

Monoisotopic Mass

494.46990 Da

IUPAC Name

(2S,3R,11E)-3-hydroxy-2-tetradecyloctadec-11-enoic acid

Traditional Name

(2S,3R,11E)-3-hydroxy-2-tetradecyloctadec-11-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC[C@@H]([C@H](O)CCCCCCC\C=C\CCCCCC)C(O)=O

InChI Identifier

InChI=1S/C32H62O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)30(32(34)35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,30-31,33H,3-12,14,16-29H2,1-2H3,(H,34,35)/b15-13+/t30-,31+/m0/s1

InChI Key

YMVMCKYMVINFCX-PLVOAJHGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Corynebacterium diphtheriae	LOTUS Database	35616633

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Beta-hydroxy acid
Branched fatty acid
Hydroxy fatty acid
Hydroxy acid
Unsaturated fatty acid
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	11.88	ChemAxon
pKa (Strongest Acidic)	4.79	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	153.31 m³·mol⁻¹	ChemAxon
Polarizability	66.96 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163000852

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,11e)-3-hydroxy-2-tetradecyloctadec-11-enoic acid (NP0189676)

MOL for NP0189676 ((2s,3r,11e)-3-hydroxy-2-tetradecyloctadec-11-enoic acid)

3D MOL for NP0189676 ((2s,3r,11e)-3-hydroxy-2-tetradecyloctadec-11-enoic acid)

3D SDF for NP0189676 ((2s,3r,11e)-3-hydroxy-2-tetradecyloctadec-11-enoic acid)

3D-SDF for NP0189676 ((2s,3r,11e)-3-hydroxy-2-tetradecyloctadec-11-enoic acid)

PDB for NP0189676 ((2s,3r,11e)-3-hydroxy-2-tetradecyloctadec-11-enoic acid)

3D PDB for NP0189676 ((2s,3r,11e)-3-hydroxy-2-tetradecyloctadec-11-enoic acid)

SMILES for NP0189676 ((2s,3r,11e)-3-hydroxy-2-tetradecyloctadec-11-enoic acid)

INCHI for NP0189676 ((2s,3r,11e)-3-hydroxy-2-tetradecyloctadec-11-enoic acid)

Structure for NP0189676 ((2s,3r,11e)-3-hydroxy-2-tetradecyloctadec-11-enoic acid)

3D Structure for NP0189676 ((2s,3r,11e)-3-hydroxy-2-tetradecyloctadec-11-enoic acid)