NP-MRD: Showing NP-Card for methyl 12-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate (NP0170433)

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Record Information

Version

2.0

Created at

2022-09-03 06:36:31 UTC

Updated at

2022-09-03 06:36:31 UTC

NP-MRD ID

NP0170433

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 12-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate

Description

Methyl 12-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. methyl 12-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate is found in Bifurcaria bifurcata. Methyl 12-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 58 57  0  0  0  0  0  0  0  0999 V2000
   -5.5601   -2.7965    1.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3224   -1.6370    1.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7649   -1.4684   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4300   -2.4475   -0.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5543   -0.3145   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8791    0.7877   -0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027    0.8728    0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7996    1.8722   -1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664    2.1227   -1.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691    2.5366   -0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330    1.9042   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876    2.5595    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834    0.6285   -0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724    0.5562   -1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214    0.8990   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096   -0.0490   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -1.4141   -0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2477    0.3806    0.8760 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2984   -0.5102    1.9756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5834    0.4722    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0312   -0.7900   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -1.4489    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9100   -0.9429    1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5227   -2.7513   -0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0314   -2.5472    2.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5721   -3.3029    2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2293   -3.5155    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9670   -0.3372   -1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1181    0.5898    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0498    1.9233    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564    0.2246    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1682    2.8386   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3956    1.6202   -2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416    2.9720   -2.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557    1.2661   -2.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8744    3.4810   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374    3.3847    0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337    2.8585    1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.7712    1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400   -0.1209    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034    0.1866   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    1.1942   -2.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4873   -0.4755   -1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3766    1.8991   -0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148   -2.1303   -0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625   -1.5024   -1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292   -1.7438   -0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399    1.3941    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1144   -0.3418    2.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961    1.2021   -0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3425    0.9784    0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5216   -1.2253   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3778   -1.1047    2.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1553    0.1361    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8866   -1.4643    1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3600   -2.5083   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6893   -3.2177   -1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8903   -3.4048    0.3637 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  7 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  1
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 24 58  1  0
M  END


  Mrv1533004241517572D          

 24 23  0  0  0  0            999 V2000
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    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
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   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
  5  3  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 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
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0170433

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C=C(C)CCC=C(C)CCC=C(C)C(O)CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O3/c1-16(2)13-14-20(22)19(5)12-8-10-17(3)9-7-11-18(4)15-21(23)24-6/h9,12-13,15,20,22H,7-8,10-11,14H2,1-6H3

> <INCHI_KEY>
HCXCHLMRBYGRPU-UHFFFAOYSA-N

> <FORMULA>
C21H34O3

> <MOLECULAR_WEIGHT>
334.5

> <EXACT_MASS>
334.250794955

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.90176517291055

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 12-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
5.290502706333333

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.18181715330642

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4070713957527312

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
104.93929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 12-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      17.710   9.336   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      15.400  10.669   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.090   9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.470   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.620   0.000   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   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
Methyl 12-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid	Generator

Chemical Formula

C₂₁H₃₄O₃

Average Mass

334.5000 Da

Monoisotopic Mass

334.25079 Da

IUPAC Name

methyl 12-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate

Traditional Name

methyl 12-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate

CAS Registry Number

Not Available

SMILES

COC(=O)C=C(C)CCC=C(C)CCC=C(C)C(O)CC=C(C)C

InChI Identifier

InChI=1S/C21H34O3/c1-16(2)13-14-20(22)19(5)12-8-10-17(3)9-7-11-18(4)15-21(23)24-6/h9,12-13,15,20,22H,7-8,10-11,14H2,1-6H3

InChI Key

HCXCHLMRBYGRPU-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
Bifurcaria bifurcata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
Fatty alcohol
Fatty acid ester
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
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	5.1	ALOGPS
logP	5.29	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	18.18	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	104.94 m³·mol⁻¹	ChemAxon
Polarizability	40.9 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

72727947

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 12-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate (NP0170433)

MOL for NP0170433 (methyl 12-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate)

3D MOL for NP0170433 (methyl 12-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate)

3D SDF for NP0170433 (methyl 12-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate)

3D-SDF for NP0170433 (methyl 12-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate)

PDB for NP0170433 (methyl 12-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate)

3D PDB for NP0170433 (methyl 12-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate)

SMILES for NP0170433 (methyl 12-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate)

INCHI for NP0170433 (methyl 12-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate)

Structure for NP0170433 (methyl 12-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate)

3D Structure for NP0170433 (methyl 12-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate)