NP-MRD: Showing NP-Card for (5z,8z,10z,12r,13s,14z,17z)-12,13-dihydroxyicosa-5,8,10,14,17-pentaenoic acid (NP0315812)

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Record Information

Version

2.0

Created at

2022-09-11 14:37:57 UTC

Updated at

2022-09-11 14:37:57 UTC

NP-MRD ID

NP0315812

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5z,8z,10z,12r,13s,14z,17z)-12,13-dihydroxyicosa-5,8,10,14,17-pentaenoic acid

Description

(5Z,8Z,10Z,12R,13S,14Z,17Z)-12,13-dihydroxyicosa-5,8,10,14,17-pentaenoic acid belongs to the class of organic compounds known as hydroxyeicosapentaenoic acids. These are eicosanoic acids with an attached hydroxyl group and five CC double bonds. (5z,8z,10z,12r,13s,14z,17z)-12,13-dihydroxyicosa-5,8,10,14,17-pentaenoic acid is found in Gracilariopsis lemaneiformis. Based on a literature review very few articles have been published on (5Z,8Z,10Z,12R,13S,14Z,17Z)-12,13-dihydroxyicosa-5,8,10,14,17-pentaenoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 54 53  0  0  0  0  0  0  0  0999 V2000
   -7.3917    1.0271   -2.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6805   -0.1896   -1.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7904   -0.0543   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7361    0.0271    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3223   -0.0032   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5905    1.2342    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763    1.1181    1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328   -0.1558    1.6775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0126   -0.8372    2.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8438   -0.0124    2.5088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1315    0.7255    3.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239    0.6735    1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323    0.0685    0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025   -1.3592    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234   -2.0906    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315   -1.4190   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736   -1.9776   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2205   -1.2981    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1474    0.1720    0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    0.7870   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5181    0.5464   -1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4365    1.0741   -2.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5002    0.4276   -2.7842 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4549    2.4581   -2.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6208    1.8202   -2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7293    0.7972   -3.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2062    1.3611   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2442   -1.0820   -2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7042   -0.2214   -2.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8178   -0.0194    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0274    0.1263    1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7943   -0.9247    0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2678   -0.0215   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9055    2.1990   -0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182    2.0193    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534   -0.8136    0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -1.8296    2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976   -0.9910    2.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534    1.5339    3.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219    1.7709    1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726    0.6749    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073   -1.9328    1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125   -3.1708    0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055   -1.7818   -1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373   -0.3469   -0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857   -3.0773   -0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1396   -1.8285    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588    0.6399    0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1869    0.4531    1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3113    1.8963    0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2440    0.3739    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6403   -0.5357   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4981    1.0054   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3016    3.0020   -2.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 24  1  0
 22 23  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  6
  9 37  1  0
 10 38  1  1
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 24 54  1  0
M  END


  Mrv1652309112216372D          

 24 23  0  0  1  0            999 V2000
    0.5230    8.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    8.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    5.6645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9059    6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    4.8395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3349    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  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  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0315812

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-2-3-4-9-12-15-18(21)19(22)16-13-10-7-5-6-8-11-14-17-20(23)24/h3-4,6-8,10,12-13,15-16,18-19,21-22H,2,5,9,11,14,17H2,1H3,(H,23,24)/b4-3-,8-6-,10-7-,15-12-,16-13-/t18-,19+/m0/s1

> <INCHI_KEY>
XJVATZRQYYFGGW-YOPGZRCQSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.456

> <EXACT_MASS>
334.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.75667495704009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,10Z,12R,13S,14Z,17Z)-12,13-dihydroxyicosa-5,8,10,14,17-pentaenoic acid

> <JCHEM_LOGP>
4.075441940333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.474966915188514

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.889630506060563

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3309581780400404

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
103.7936

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,8Z,10Z,12R,13S,14Z,17Z)-12,13-dihydroxyicosa-5,8,10,14,17-pentaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       0.976  15.964   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.357  15.194   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.691  15.964   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.025  15.194   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.025  13.654   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.358  12.884   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.358  11.344   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.025  10.574   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.691  11.344   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.025   9.034   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.358   8.264   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.691   8.264   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.691   6.724   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.025   5.954   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.025   4.414   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.691   3.644   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.691   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.977  -0.206   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   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   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                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

View in JSmol

Synonyms

Value	Source
(5Z,8Z,10Z,12R,13S,14Z,17Z)-12,13-Dihydroxyicosa-5,8,10,14,17-pentaenoate	Generator

Chemical Formula

C₂₀H₃₀O₄

Average Mass

334.4560 Da

Monoisotopic Mass

334.21441 Da

IUPAC Name

(5Z,8Z,10Z,12R,13S,14Z,17Z)-12,13-dihydroxyicosa-5,8,10,14,17-pentaenoic acid

Traditional Name

(5Z,8Z,10Z,12R,13S,14Z,17Z)-12,13-dihydroxyicosa-5,8,10,14,17-pentaenoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H30O4/c1-2-3-4-9-12-15-18(21)19(22)16-13-10-7-5-6-8-11-14-17-20(23)24/h3-4,6-8,10,12-13,15-16,18-19,21-22H,2,5,9,11,14,17H2,1H3,(H,23,24)/b4-3-,8-6-,10-7-,15-12-,16-13-/t18-,19+/m0/s1

InChI Key

XJVATZRQYYFGGW-YOPGZRCQSA-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
Gracilaria lemaneiformis	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Hydroxyeicosapentaenoic acids

Alternative Parents

Substituents

Hydroxyeicosapentaenoic acid
Long-chain fatty acid
Hydroxy fatty acid
Unsaturated fatty acid
Fatty acid
Secondary alcohol
1,2-diol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
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	4.08	ChemAxon
pKa (Strongest Acidic)	4.89	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	103.79 m³·mol⁻¹	ChemAxon
Polarizability	37.76 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

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

162975758

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5z,8z,10z,12r,13s,14z,17z)-12,13-dihydroxyicosa-5,8,10,14,17-pentaenoic acid (NP0315812)

MOL for NP0315812 ((5z,8z,10z,12r,13s,14z,17z)-12,13-dihydroxyicosa-5,8,10,14,17-pentaenoic acid)

3D MOL for NP0315812 ((5z,8z,10z,12r,13s,14z,17z)-12,13-dihydroxyicosa-5,8,10,14,17-pentaenoic acid)

3D SDF for NP0315812 ((5z,8z,10z,12r,13s,14z,17z)-12,13-dihydroxyicosa-5,8,10,14,17-pentaenoic acid)

3D-SDF for NP0315812 ((5z,8z,10z,12r,13s,14z,17z)-12,13-dihydroxyicosa-5,8,10,14,17-pentaenoic acid)

PDB for NP0315812 ((5z,8z,10z,12r,13s,14z,17z)-12,13-dihydroxyicosa-5,8,10,14,17-pentaenoic acid)

3D PDB for NP0315812 ((5z,8z,10z,12r,13s,14z,17z)-12,13-dihydroxyicosa-5,8,10,14,17-pentaenoic acid)

SMILES for NP0315812 ((5z,8z,10z,12r,13s,14z,17z)-12,13-dihydroxyicosa-5,8,10,14,17-pentaenoic acid)

INCHI for NP0315812 ((5z,8z,10z,12r,13s,14z,17z)-12,13-dihydroxyicosa-5,8,10,14,17-pentaenoic acid)

Structure for NP0315812 ((5z,8z,10z,12r,13s,14z,17z)-12,13-dihydroxyicosa-5,8,10,14,17-pentaenoic acid)

3D Structure for NP0315812 ((5z,8z,10z,12r,13s,14z,17z)-12,13-dihydroxyicosa-5,8,10,14,17-pentaenoic acid)