NP-MRD: Showing NP-Card for 3-hydroxyeicosanoic acid (NP0239501)

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Record Information

Version

2.0

Created at

2022-09-06 23:06:54 UTC

Updated at

2022-09-06 23:06:54 UTC

NP-MRD ID

NP0239501

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-hydroxyeicosanoic acid

Description

3-Hydroxyicosanoic Acid, also known as 3-hydroxyeicosanoate or 3-hydroxyarachidic 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. Thus, 3-hydroxyicosanoic Acid is considered to be a fatty acid lipid molecule. 3-hydroxyeicosanoic acid is found in Centaurea aspera. 3-hydroxyeicosanoic acid was first documented in 2001 (PMID: 11705470). 3-Hydroxyicosanoic Acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 63 62  0  0  0  0  0  0  0  0999 V2000
   -8.3353    0.2963   -0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8842   -0.0239   -0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4916   -1.3274   -1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1493   -1.8655   -0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6981   -2.2105    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6094   -1.1995    1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8191   -0.0101    1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736   -0.0943    1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8364   -0.7900   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136   -0.7142   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403    0.6923   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778    0.7798   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9889    2.2543   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608    2.4926   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1088    1.9137    0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5876    2.1406    0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2095    1.5014   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9290    0.0172   -0.2721 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4447   -0.5997    0.8720 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6482   -0.5571   -1.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4507   -2.0079   -1.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660   -2.5972   -0.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0180   -2.7245   -2.6077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9107   -0.6246   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3616    0.5126   -2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7291    1.0927   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9628    0.0163    0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2453    0.8187   -0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2650   -2.1265   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6167   -1.2466   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0341   -2.8441   -1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3467   -1.2348   -1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7912   -2.8362    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4648   -3.0447    0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6233   -1.0272    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1241   -1.7780    2.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2394    0.5997    0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9567    0.7439    2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   -0.6390    1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036    0.9533    1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516   -0.2872   -1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453   -1.8682   -0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260   -1.3637   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0259   -1.1040    0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046    1.2911    0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2157    1.2514   -1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1039    0.1877   -1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9880    0.4057    0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6324    2.6813    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219    2.7685   -1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566    3.5783   -0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258    2.0400   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9404    0.8281    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877    2.4341    1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8555    3.2157    1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937    1.6245    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8193    1.8860   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3133    1.6921   -0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8871   -0.2604   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1138   -0.0009    1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2535   -0.0004   -2.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7218   -0.3005   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7598   -3.4013   -2.4819 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
 18 20  1  0
 20 21  1  0
 21 23  1  0
 21 22  2  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  6
 19 60  1  0
 20 61  1  0
 20 62  1  0
 23 63  1  0
M  END


  Mrv1533004151518052D          

 23 22  0  0  0  0            999 V2000
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    5.6052    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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0239501

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18-20(22)23/h19,21H,2-18H2,1H3,(H,22,23)

> <INCHI_KEY>
XXKHCFPQYSMGCI-UHFFFAOYSA-N

> <FORMULA>
C20H40O3

> <MOLECULAR_WEIGHT>
328.537

> <EXACT_MASS>
328.297745148

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
43.44455745653725

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxyicosanoic acid

> <ALOGPS_LOGP>
7.69

> <JCHEM_LOGP>
6.804046370666667

> <ALOGPS_LOGS>
-5.83

> <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>
97.00309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxyeicosanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0      19.456  12.773   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.126  12.773   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.127  12.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.460  12.773   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      42.129  10.463   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      46.130  12.773   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      44.796  10.463   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   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

View in JSmol

Synonyms

Value	Source
3-Hydroxyarachidic acid	ChEBI
3-Hydroxyeicosanoic acid	ChEBI
beta-Hydroxyachidic acid	ChEBI
beta-Hydroxyeicosanoic acid	ChEBI
beta-Hydroxyicosanoic acid	ChEBI
3-Hydroxyarachidate	Generator
3-Hydroxyeicosanoate	Generator
b-Hydroxyachidate	Generator
b-Hydroxyachidic acid	Generator
beta-Hydroxyachidate	Generator
Β-hydroxyachidate	Generator
Β-hydroxyachidic acid	Generator
b-Hydroxyeicosanoate	Generator
b-Hydroxyeicosanoic acid	Generator
beta-Hydroxyeicosanoate	Generator
Β-hydroxyeicosanoate	Generator
Β-hydroxyeicosanoic acid	Generator
b-Hydroxyicosanoate	Generator
b-Hydroxyicosanoic acid	Generator
beta-Hydroxyicosanoate	Generator
Β-hydroxyicosanoate	Generator
Β-hydroxyicosanoic acid	Generator
3-Hydroxyicosanoate	Generator

Chemical Formula

C₂₀H₄₀O₃

Average Mass

328.5370 Da

Monoisotopic Mass

328.29775 Da

IUPAC Name

3-hydroxyicosanoic acid

Traditional Name

3-hydroxyeicosanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(O)CC(O)=O

InChI Identifier

InChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18-20(22)23/h19,21H,2-18H2,1H3,(H,22,23)

InChI Key

XXKHCFPQYSMGCI-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
Centaurea aspera	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
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 Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty acid (CHEBI:52347 )
3-hydroxy fatty acid (CHEBI:52347 )
Hydroxy fatty acids (LMFA01050074 )

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	7.69	ALOGPS
logP	6.8	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	4.67	ChemAxon
pKa (Strongest Basic)	-2.8	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	18	ChemAxon
Refractivity	97 m³·mol⁻¹	ChemAxon
Polarizability	43.44 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

HMDB0062566

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

5282918

PDB ID

Not Available

ChEBI ID

52347

Good Scents ID

Not Available

References

General References

Hussein A, Skultety L, Toman R: Structural analyses of the lipopolysaccharides from Chlamydophila psittaci strain 6BC and Chlamydophila pneumoniae strain Kajaani 6. Carbohydr Res. 2001 Nov 21;336(3):213-23. doi: 10.1016/s0008-6215(01)00263-4. [PubMed:11705470 ]
LOTUS database [Link]

Showing NP-Card for 3-hydroxyeicosanoic acid (NP0239501)

MOL for NP0239501 (3-hydroxyeicosanoic acid)

3D MOL for NP0239501 (3-hydroxyeicosanoic acid)

3D SDF for NP0239501 (3-hydroxyeicosanoic acid)

3D-SDF for NP0239501 (3-hydroxyeicosanoic acid)

PDB for NP0239501 (3-hydroxyeicosanoic acid)

3D PDB for NP0239501 (3-hydroxyeicosanoic acid)

SMILES for NP0239501 (3-hydroxyeicosanoic acid)

INCHI for NP0239501 (3-hydroxyeicosanoic acid)

Structure for NP0239501 (3-hydroxyeicosanoic acid)

3D Structure for NP0239501 (3-hydroxyeicosanoic acid)