NP-MRD: Showing NP-Card for 21-hydroxyhenicosanoic acid (NP0159028)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 16:42:46 UTC

Updated at

2022-09-02 16:42:46 UTC

NP-MRD ID

NP0159028

Secondary Accession Numbers

None

Natural Product Identification

Common Name

21-hydroxyhenicosanoic acid

Description

21-Hydroxy-heneicosanoic acid, also known as omega-hydroxyheneicosanoate, 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. An omega-hydroxy-long-chain fatty acid that is henicosanoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. 21-hydroxyhenicosanoic acid is found in Trypanosoma brucei. 21-Hydroxy-heneicosanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 66 65  0  0  0  0  0  0  0  0999 V2000
    9.8838    2.0318   -0.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8753    1.9975    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5697    3.1051    1.1695 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0472    0.7795    0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7798    1.0375    1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8912    2.0369    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4700    1.6489   -0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303    0.3468   -0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    0.4212   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096   -0.9020   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889   -1.2654   -1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5411   -2.5700   -1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943   -2.5195   -0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852   -1.5082   -1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501   -1.4245   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6617   -2.7308   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817   -2.8556    0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1166   -2.1327    0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1393   -0.6574    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5909   -0.1381    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4909    1.3690    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8436    2.0166    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6734    3.5187    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1544    3.9199    1.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    3.5905    1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8954    0.3112   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6098   -0.0041    1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049    0.1159    1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0606    1.4569    2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4121    3.0213    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9645    2.1622    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396    2.4405   -1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2964    1.7059   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733   -0.4967   -0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725    0.1162   -1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767    0.5811    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039    1.2083   -0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350   -1.7267    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522   -0.7840    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226   -1.4701   -2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443   -0.5051   -1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003   -3.3413   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037   -2.8360   -2.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630   -3.5401   -0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240   -2.3445    0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983   -0.4995   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852   -1.6426   -2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -1.1944    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084   -0.5829   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789   -3.0794   -1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8779   -3.4778    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734   -2.7265    1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1473   -3.9821    0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5942   -2.4548   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9082   -2.5548    1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8406   -0.2620    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6138   -0.2078   -0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9987   -0.4845   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2494   -0.4927    1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1009    1.7133    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8090    1.7731   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3399    1.7361   -0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5099    1.7309    0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9712    3.8822   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6470    4.0401    0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7458    3.5794    2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  0
 24 66  1  0
 23 64  1  0
 23 65  1  0
 22 62  1  0
 22 63  1  0
 21 60  1  0
 21 61  1  0
 20 58  1  0
 20 59  1  0
 19 56  1  0
 19 57  1  0
 18 54  1  0
 18 55  1  0
 17 52  1  0
 17 53  1  0
 16 50  1  0
 16 51  1  0
 15 48  1  0
 15 49  1  0
 14 46  1  0
 14 47  1  0
 13 44  1  0
 13 45  1  0
 12 42  1  0
 12 43  1  0
 11 40  1  0
 11 41  1  0
 10 38  1  0
 10 39  1  0
  9 36  1  0
  9 37  1  0
  8 34  1  0
  8 35  1  0
  7 32  1  0
  7 33  1  0
  6 30  1  0
  6 31  1  0
  5 28  1  0
  5 29  1  0
  4 26  1  0
  4 27  1  0
  3 25  1  0
M  END


  Mrv1652310101718252D          

 24 23  0  0  0  0            999 V2000
   19.5197    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
   20.2342    7.5572    0.0000 C   0  0  0  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
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    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
   16.6618    7.1447    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
   15.9474    7.5572    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
   15.2329    7.1447    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
   14.5184    7.5572    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
   13.8039    7.1447    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
   13.0895    7.5572    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
   12.3750    7.1447    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
   11.6605    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  2  0  0  0  0
 24 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0159028

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H42O3/c22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21(23)24/h22H,1-20H2,(H,23,24)

> <INCHI_KEY>
NENJNFMRWQAPAC-UHFFFAOYSA-N

> <FORMULA>
C21H42O3

> <MOLECULAR_WEIGHT>
342.564

> <EXACT_MASS>
342.313395212

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
46.107917021423205

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
21-hydroxyhenicosanoic acid

> <ALOGPS_LOGP>
7.92

> <JCHEM_LOGP>
7.0427474860000014

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.84394282199214

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019704603348

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594590354228

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
102.01729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
21-hydroxyhenicosanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-17         0                                  
HETATM    1  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      37.770  14.107   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      21.766  14.107   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      51.107  14.107   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      49.774  11.797   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23   24                                                  
CONECT   22   20                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

View in JSmol

Synonyms

Value	Source
21-Hydroxyheneicosanoic acid	ChEBI
Omega-hydroxyheneicosanoic acid	ChEBI
Omega-hydroxyhenicosanoic acid	ChEBI
21-Hydroxyheneicosanoate	Generator
Omega-hydroxyheneicosanoate	Generator
Omega-hydroxyhenicosanoate	Generator
21-Hydroxy-heneicosanoate	Generator
21-Hydroxyhenicosanoate	Generator

Chemical Formula

C₂₁H₄₂O₃

Average Mass

342.5640 Da

Monoisotopic Mass

342.31340 Da

IUPAC Name

21-hydroxyhenicosanoic acid

Traditional Name

21-hydroxyhenicosanoic acid

CAS Registry Number

Not Available

SMILES

OCCCCCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C21H42O3/c22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21(23)24/h22H,1-20H2,(H,23,24)

InChI Key

NENJNFMRWQAPAC-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
Trypanosoma brucei	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
Hydroxy fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty acid (CHEBI:79195 )
straight-chain saturated fatty acid (CHEBI:79195 )
omega-hydroxy fatty acid (CHEBI:79195 )
Hydroxy fatty acids (LMFA01050076 )

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	7.92	ALOGPS
logP	7.04	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-2	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	20	ChemAxon
Refractivity	102.02 m³·mol⁻¹	ChemAxon
Polarizability	46.11 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

HMDB0183440

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

5282920

PDB ID

Not Available

ChEBI ID

79195

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 21-hydroxyhenicosanoic acid (NP0159028)

MOL for NP0159028 (21-hydroxyhenicosanoic acid)

3D MOL for NP0159028 (21-hydroxyhenicosanoic acid)

3D SDF for NP0159028 (21-hydroxyhenicosanoic acid)

3D-SDF for NP0159028 (21-hydroxyhenicosanoic acid)

PDB for NP0159028 (21-hydroxyhenicosanoic acid)

3D PDB for NP0159028 (21-hydroxyhenicosanoic acid)

SMILES for NP0159028 (21-hydroxyhenicosanoic acid)

INCHI for NP0159028 (21-hydroxyhenicosanoic acid)

Structure for NP0159028 (21-hydroxyhenicosanoic acid)

3D Structure for NP0159028 (21-hydroxyhenicosanoic acid)