NP-MRD: Showing NP-Card for 2-hydroxydocos-2-enoic acid (NP0269327)

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Record Information

Version

2.0

Created at

2022-09-08 14:45:00 UTC

Updated at

2022-09-08 14:45:00 UTC

NP-MRD ID

NP0269327

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxydocos-2-enoic acid

Description

Hydroxydocosenoic acid belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. 2-hydroxydocos-2-enoic acid is found in Allamanda cathartica. Based on a literature review very few articles have been published on hydroxydocosenoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 67 66  0  0  0  0  0  0  0  0999 V2000
   -6.6881    1.9809   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8118    1.1694   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1666   -0.0238    0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0185   -0.9863    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5498   -1.5193   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4182   -2.4844   -0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811   -1.9480   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711   -0.7940   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225   -0.3721   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384    0.7895   -0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143    1.1959   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711    0.0558    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086    0.4583    0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7585   -0.7000    0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9956   -0.3500    1.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7669    0.8168    1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9795    1.1015    1.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9574    0.0110    2.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6295   -0.4783    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047   -1.0424   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7779   -0.7139   -1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8604   -1.4396   -2.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5588    0.2948   -2.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4127    0.5026   -3.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    1.0839   -1.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0203    2.3759    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8072    1.3627    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4637    2.8035   -0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6709    1.8618   -0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5105    0.8989   -1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5168    0.3735    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0392   -0.5728   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4020   -1.8375    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2122   -0.4632    0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2812   -0.7114   -1.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4021   -2.0611   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7392   -3.3760   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1889   -2.8675   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816   -1.7019    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4199   -2.7820   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2198    0.0660   -1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1970   -1.1021   -1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665   -1.2789   -0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986   -0.1694    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3084    0.4804   -1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658    1.5990   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558    2.0962   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    1.4755    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307   -0.3374   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898   -0.7464    0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2922    1.2679    0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690    0.8062    1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551   -1.5144    1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924   -1.1094   -0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547   -0.0388    2.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481   -1.2133    1.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727    0.6379   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    1.7296    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4957    1.9919    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7040    1.5050    2.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7693    0.3258    2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5068   -0.8828    2.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3203    0.3379    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3496   -1.3150    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1182   -1.8582    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159   -0.8835   -2.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4488    1.1719   -1.7934 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 25  1  0
 23 24  2  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
 22 66  1  0
 25 67  1  0
M  END


  Mrv1652309082216452D          

 25 24  0  0  0  0            999 V2000
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    5.7158    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  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0269327

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)22(24)25/h20,23H,2-19H2,1H3,(H,24,25)

> <INCHI_KEY>
HNDJQQFZKKYMGO-UHFFFAOYSA-N

> <FORMULA>
C22H42O3

> <MOLECULAR_WEIGHT>
354.575

> <EXACT_MASS>
354.313395212

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
46.916535359250965

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxydocos-2-enoic acid

> <JCHEM_LOGP>
8.403160576

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.41299637112413

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.146124626464509

> <JCHEM_PKA_STRONGEST_BASIC>
-5.851317820540811

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
107.75029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxydocos-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      15.813  10.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.150  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      41.153  11.439   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      42.486  10.669   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      42.486   9.129   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      43.820  11.439   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      43.820  12.979   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      45.154  10.669   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                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

View in JSmol

Synonyms

Value	Source
Hydroxydocosenoate	Generator

Chemical Formula

C₂₂H₄₂O₃

Average Mass

354.5750 Da

Monoisotopic Mass

354.31340 Da

IUPAC Name

2-hydroxydocos-2-enoic acid

Traditional Name

2-hydroxydocos-2-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCC=C(O)C(O)=O

InChI Identifier

InChI=1S/C22H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)22(24)25/h20,23H,2-19H2,1H3,(H,24,25)

InChI Key

HNDJQQFZKKYMGO-UHFFFAOYSA-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
Allamanda cathartica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Hydroxy fatty acid
Unsaturated fatty acid
Monocarboxylic acid or derivatives
Enol
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	8.4	ChemAxon
pKa (Strongest Acidic)	4.15	ChemAxon
pKa (Strongest Basic)	-5.9	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	19	ChemAxon
Refractivity	107.75 m³·mol⁻¹	ChemAxon
Polarizability	46.92 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

85610719

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxydocos-2-enoic acid (NP0269327)

MOL for NP0269327 (2-hydroxydocos-2-enoic acid)

3D MOL for NP0269327 (2-hydroxydocos-2-enoic acid)

3D SDF for NP0269327 (2-hydroxydocos-2-enoic acid)

3D-SDF for NP0269327 (2-hydroxydocos-2-enoic acid)

PDB for NP0269327 (2-hydroxydocos-2-enoic acid)

3D PDB for NP0269327 (2-hydroxydocos-2-enoic acid)

SMILES for NP0269327 (2-hydroxydocos-2-enoic acid)

INCHI for NP0269327 (2-hydroxydocos-2-enoic acid)

Structure for NP0269327 (2-hydroxydocos-2-enoic acid)

3D Structure for NP0269327 (2-hydroxydocos-2-enoic acid)