NP-MRD: Showing NP-Card for 5s-hp-18r-hepe (NP0194035)

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Record Information

Version

2.0

Created at

2022-09-04 11:36:57 UTC

Updated at

2022-09-04 11:36:57 UTC

NP-MRD ID

NP0194035

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5s-hp-18r-hepe

Description

5(S)-hydroperoxy-18(R)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoic acid, also known as 18(R)-hydroxy-5(S)-hpepe or 5(S)-HP-18(R)-hepe, belongs to the class of organic compounds known as hydroperoxyeicosapentaenoic acids. These are eicosanoic acids with an attached hydroperoxyl group and five CC double bonds. 5s-hp-18r-hepe is found in Apis cerana. Based on a literature review very few articles have been published on 5(S)-hydroperoxy-18(R)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 55 54  0  0  0  0  0  0  0  0999 V2000
    5.5554    2.0771    0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3732    1.3404    1.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2372    0.1135    2.0294 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0265   -0.5291    3.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0224   -0.8526    0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657   -0.8960    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7253   -1.8633   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457   -1.9851   -1.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575   -1.1044   -1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024   -0.3732   -2.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601   -0.3919   -3.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -1.1861   -3.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738   -2.1365   -2.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891   -1.9952   -1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0389   -0.9171   -0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9003   -0.9453    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915    0.1878    0.1412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4365    0.2066    1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4403    1.2523    1.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6983    1.2252    1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5955    2.3400    1.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2647    3.1413    2.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8345    2.4976    0.8700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8378   -0.0897   -0.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6470    0.7537   -1.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7983    1.4012   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6597    2.6768    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4020    2.7883    0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7131    2.0319    2.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3196    1.1173    2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3152    0.3972    1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1065    0.0857    4.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7840   -1.5564    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423   -0.1876    0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5495   -2.5525   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926   -2.7115   -2.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515   -0.2967   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258   -1.6944   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292    0.3009   -2.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744    0.2851   -4.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150   -0.4598   -3.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855   -1.7361   -4.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4765   -3.0647   -1.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031   -2.7843   -0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151   -0.0958   -1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624   -1.7428    0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896    1.0835   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8596   -0.8030    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5886    0.3196    2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9548    2.2477    1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6874    1.1482    2.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2564    0.2781    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5986    1.2861   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6518    2.1114    1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7605    0.2565   -2.7004 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 23  1  0
 21 22  2  0
 17 24  1  0
 24 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  1
  4 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  6
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 23 54  1  0
 25 55  1  0
M  END


  Mrv1652309042213362D          

 25 24  0  0  1  0            999 V2000
   -1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    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  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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
 19 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
 17 24  1  6  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0194035

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](O)\C=C\C=C/C\C=C/C\C=C/C=C/[C@H](CCCC(O)=O)OO

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O5/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(25-24)16-13-17-20(22)23/h3-4,7-12,14-15,18-19,21,24H,2,5-6,13,16-17H2,1H3,(H,22,23)/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19-/m1/s1

> <INCHI_KEY>
JIOJPWROWDJRKM-NNQKPOSRSA-N

> <FORMULA>
C20H30O5

> <MOLECULAR_WEIGHT>
350.455

> <EXACT_MASS>
350.209324066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.45214125919887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6E,8Z,11Z,14Z,16E,18R)-5-hydroperoxy-18-hydroxyicosa-6,8,11,14,16-pentaenoic acid

> <JCHEM_LOGP>
4.212962397666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.712375181179894

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.390474274847268

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6583730850462208

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
105.4518

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5S-Hp-18R-HEPE

> <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      -2.310  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -5.335   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.540  -5.335   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.770  -6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000 -10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.540 -10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.310 -12.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.850 -12.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.620 -10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.160 -10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.930  -9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.160  -8.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.930  -6.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.160  -5.335   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.620  -5.335   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.310  -4.001   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.930  -4.001   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.470  -4.001   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    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   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   17   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

View in JSmol

Synonyms

Value	Source
(5S)-Hydroperoxy-(18R)-hydroxy-(6E,8Z,11Z,14Z,16E)-eicosapentaenoic acid	ChEBI
(5S)-Hydroperoxy-(18R)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoic acid	ChEBI
18(R)-Hydroxy-5(S)-hpepe	ChEBI
5(S)-HP-18(R)-HEPE	ChEBI
5(S)-Hydroperoxy-18(R)-hydroxy-(6E,8Z,11Z,14Z,16E)-eicosapentaenoic acid	ChEBI
5S-Hydroperoxy-18R-hydroxy-6E,8Z,11Z,14Z,16E-eicosapentaenoic acid	Kegg
(5S)-Hydroperoxy-(18R)-hydroxy-(6E,8Z,11Z,14Z,16E)-eicosapentaenoate	Generator
(5S)-Hydroperoxy-(18R)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoate	Generator
5(S)-Hydroperoxy-18(R)-hydroxy-(6E,8Z,11Z,14Z,16E)-eicosapentaenoate	Generator
5S-Hydroperoxy-18R-hydroxy-6E,8Z,11Z,14Z,16E-eicosapentaenoate	Generator
5(S)-Hydroperoxy-18(R)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoate	Generator

Chemical Formula

C₂₀H₃₀O₅

Average Mass

350.4550 Da

Monoisotopic Mass

350.20932 Da

IUPAC Name

(5S,6E,8Z,11Z,14Z,16E,18R)-5-hydroperoxy-18-hydroxyicosa-6,8,11,14,16-pentaenoic acid

Traditional Name

5S-Hp-18R-HEPE

CAS Registry Number

Not Available

SMILES

CC[C@@H](O)\C=C\C=C/C\C=C/C\C=C/C=C/[C@H](CCCC(O)=O)OO

InChI Identifier

InChI=1S/C20H30O5/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(25-24)16-13-17-20(22)23/h3-4,7-12,14-15,18-19,21,24H,2,5-6,13,16-17H2,1H3,(H,22,23)/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19-/m1/s1

InChI Key

JIOJPWROWDJRKM-NNQKPOSRSA-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
Apis cerana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroperoxyeicosapentaenoic acids. These are eicosanoic acids with an attached hydroperoxyl group and five CC double bonds.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Hydroperoxyeicosapentaenoic acids

Alternative Parents

Substituents

Hydroperoxyeicosapentaenoic acid
Long-chain fatty acid
Hydroperoxy fatty acid
Hydroxy fatty acid
Unsaturated fatty acid
Fatty acid
Allylic hydroperoxide
Secondary alcohol
Hydroperoxide
Peroxol
Monocarboxylic acid or derivatives
Alkyl hydroperoxide
Carboxylic acid
Carboxylic acid derivative
Alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

HPETE (CHEBI:81562 )
Hydroxy/hydroperoxyeicosapentaenoic acids (C18176 )
Hydroxy/hydroperoxyeicosapentaenoic acids (LMFA03070034 )

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	4.21	ChemAxon
pKa (Strongest Acidic)	4.39	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	105.45 m³·mol⁻¹	ChemAxon
Polarizability	39.45 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

30791493

KEGG Compound ID

C18176

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46174067

PDB ID

Not Available

ChEBI ID

132908

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5s-hp-18r-hepe (NP0194035)

MOL for NP0194035 (5s-hp-18r-hepe)

3D MOL for NP0194035 (5s-hp-18r-hepe)

3D SDF for NP0194035 (5s-hp-18r-hepe)

3D-SDF for NP0194035 (5s-hp-18r-hepe)

PDB for NP0194035 (5s-hp-18r-hepe)

3D PDB for NP0194035 (5s-hp-18r-hepe)

SMILES for NP0194035 (5s-hp-18r-hepe)

INCHI for NP0194035 (5s-hp-18r-hepe)

Structure for NP0194035 (5s-hp-18r-hepe)

3D Structure for NP0194035 (5s-hp-18r-hepe)