NP-MRD: Showing NP-Card for 8-hydroxyserrulat-14-en-19-oic acid (NP0001553)

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Record Information

Version

2.0

Created at

2020-09-17 20:38:49 UTC

Updated at

2021-08-10 02:55:12 UTC

NP-MRD ID

NP0001553

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-hydroxyserrulat-14-en-19-oic acid

Description

Based on a literature review very few articles have been published on (5R,8S)-4-hydroxy-5-methyl-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309172022382D          

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   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END

NP0001553
     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309172022382D          

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  8  9  2  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
 10 13  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 43 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001553

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])C2=C(C(O[H])=C1[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-12(2)6-5-7-13(3)16-9-8-14(4)19-17(16)10-15(20(22)23)11-18(19)21/h6,10-11,13-14,16,21H,5,7-9H2,1-4H3,(H,22,23)/t13?,14-,16+/m1/s1

> <INCHI_KEY>
CKNOKJMGWBUQGL-VVRWDSKXSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.441

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.52393796569962

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,8S)-4-hydroxy-5-methyl-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
5.744857837333333

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.041792048789382

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.019382953891789

> <JCHEM_PKA_STRONGEST_BASIC>
-5.764555577195506

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
94.8267

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S)-4-hydroxy-5-methyl-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

NP0001553
     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
   -5.8472    0.1536    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6470   -0.6127    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7443   -1.5799   -0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4913   -0.4075    0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558   -1.1177    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076   -0.3504    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340    0.7223    0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217    1.8167    1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046    1.3578    0.2630 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4916    1.9868   -1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882    1.7022   -2.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396    0.1582   -2.0937 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6243   -0.0382   -3.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159   -0.1930   -0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591   -1.0683   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404   -1.7332   -1.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804   -1.3194    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4639   -0.7106    1.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090   -0.9756    3.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597   -0.4363    4.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0649   -1.8660    3.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.1563    1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754    0.4392    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5907    0.2029   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6166    1.1989    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3007   -0.3783    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9273   -1.3617   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7048   -2.6279   -0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6819   -1.4598   -1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4953    0.2966    1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351   -1.8647   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9548   -1.8084    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078    0.0006   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   -1.1148   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326    0.3060    1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708    1.8578    0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155    2.8403    1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621    1.8567    2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618    2.1928    0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321    3.1136   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676    1.7099   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436    2.1360   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772    2.0632   -3.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322   -0.2940   -2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166    0.7166   -4.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416   -0.9975   -3.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803    0.2104   -3.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9757   -1.8525   -2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075   -2.0224    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0087   -1.6499    2.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026    0.6452    2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  2  0
 23  9  1  0
 23 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  1
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  6
 13 45  1  0
 13 46  1  0
 13 47  1  0
 16 48  1  0
 17 49  1  0
 21 50  1  0
 22 51  1  0
M  END

HEADER    PROTEIN                                 17-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-SEP-20         0                                  
HETATM    1  H   UNK     0      -4.001  -0.770   0.000  0.00  0.00           H+0
HETATM    2  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0       0.000  -4.620   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   12  H   UNK     0       1.334   2.310   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      -2.667   0.000   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       4.001   0.770   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       3.847   2.530   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       2.935   3.057   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0       5.448  -1.297   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       5.448  -0.243   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       4.320  -3.817   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       5.232  -3.236   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0       1.334  -3.850   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0       2.667  -6.160   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0      -0.154  -5.789   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.564  -6.724   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.732  -6.878   0.000  0.00  0.00           H+0
HETATM   35  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0       5.280  -6.247   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.425  -4.804   0.000  0.00  0.00           H+0
HETATM   38  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   39  H   UNK     0       2.821  -7.920   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.734  -8.447   0.000  0.00  0.00           H+0
HETATM   41  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   42  H   UNK     0       6.874  -7.671   0.000  0.00  0.00           H+0
HETATM   43  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   45  H   UNK     0       5.898 -11.344   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       8.002 -10.780   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.438  -8.676   0.000  0.00  0.00           H+0
HETATM   48  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   49  H   UNK     0       2.475  -9.803   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.347 -11.404   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.135 -11.052   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   13                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   27                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10    5   14                                                  
CONECT   14   13                                                            
CONECT   15    9   16   17   21                                             
CONECT   16   15                                                            
CONECT   17   15   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21   15   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24    8   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30   31   35                                             
CONECT   30   29                                                            
CONECT   31   29   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
CONECT   35   29   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   48                                                  
CONECT   44   43   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44                                                            
CONECT   48   43   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  104    0
END

COMPND    NP0001553
HETATM    1  C1  UNL     1      -5.847   0.154   0.615  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.647  -0.613   0.214  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.744  -1.580  -0.907  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.491  -0.408   0.884  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.256  -1.118   0.560  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.108  -0.350   0.034  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.534   0.722   0.864  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.522   1.817   1.146  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.705   1.358   0.263  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.492   1.987  -1.057  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.588   1.702  -2.035  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.840   0.158  -2.094  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.624  -0.038  -3.335  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.416  -0.193  -0.797  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.459  -1.068  -0.636  1.00  0.00           C  
HETATM   16  O1  UNL     1       4.040  -1.733  -1.647  1.00  0.00           O  
HETATM   17  C16 UNL     1       3.980  -1.319   0.673  1.00  0.00           C  
HETATM   18  C17 UNL     1       3.464  -0.711   1.772  1.00  0.00           C  
HETATM   19  C18 UNL     1       4.009  -0.976   3.115  1.00  0.00           C  
HETATM   20  O2  UNL     1       3.560  -0.436   4.135  1.00  0.00           O  
HETATM   21  O3  UNL     1       5.065  -1.866   3.218  1.00  0.00           O  
HETATM   22  C19 UNL     1       2.421   0.156   1.586  1.00  0.00           C  
HETATM   23  C20 UNL     1       1.875   0.439   0.348  1.00  0.00           C  
HETATM   24  H1  UNL     1      -6.591   0.203  -0.214  1.00  0.00           H  
HETATM   25  H2  UNL     1      -5.617   1.199   0.895  1.00  0.00           H  
HETATM   26  H3  UNL     1      -6.301  -0.378   1.486  1.00  0.00           H  
HETATM   27  H4  UNL     1      -3.927  -1.362  -1.652  1.00  0.00           H  
HETATM   28  H5  UNL     1      -4.705  -2.628  -0.566  1.00  0.00           H  
HETATM   29  H6  UNL     1      -5.682  -1.460  -1.483  1.00  0.00           H  
HETATM   30  H7  UNL     1      -3.495   0.297   1.713  1.00  0.00           H  
HETATM   31  H8  UNL     1      -2.535  -1.865  -0.254  1.00  0.00           H  
HETATM   32  H9  UNL     1      -1.955  -1.808   1.402  1.00  0.00           H  
HETATM   33  H10 UNL     1      -1.408   0.001  -0.996  1.00  0.00           H  
HETATM   34  H11 UNL     1      -0.305  -1.115  -0.207  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.233   0.306   1.857  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.371   1.858   0.426  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.015   2.840   1.026  1.00  0.00           H  
HETATM   38  H15 UNL     1      -1.862   1.857   2.206  1.00  0.00           H  
HETATM   39  H16 UNL     1       0.962   2.193   0.985  1.00  0.00           H  
HETATM   40  H17 UNL     1       0.432   3.114  -0.996  1.00  0.00           H  
HETATM   41  H18 UNL     1      -0.468   1.710  -1.562  1.00  0.00           H  
HETATM   42  H19 UNL     1       2.544   2.136  -1.700  1.00  0.00           H  
HETATM   43  H20 UNL     1       1.277   2.063  -3.027  1.00  0.00           H  
HETATM   44  H21 UNL     1       0.832  -0.294  -2.150  1.00  0.00           H  
HETATM   45  H22 UNL     1       2.217   0.717  -4.129  1.00  0.00           H  
HETATM   46  H23 UNL     1       2.342  -0.997  -3.807  1.00  0.00           H  
HETATM   47  H24 UNL     1       3.680   0.210  -3.303  1.00  0.00           H  
HETATM   48  H25 UNL     1       3.976  -1.853  -2.555  1.00  0.00           H  
HETATM   49  H26 UNL     1       4.807  -2.022   0.724  1.00  0.00           H  
HETATM   50  H27 UNL     1       6.009  -1.650   2.883  1.00  0.00           H  
HETATM   51  H28 UNL     1       2.003   0.645   2.457  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    4    4
CONECT    3   27   28   29
CONECT    4    5   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8    9   35
CONECT    8   36   37   38
CONECT    9   10   23   39
CONECT   10   11   40   41
CONECT   11   12   42   43
CONECT   12   13   14   44
CONECT   13   45   46   47
CONECT   14   15   15   23
CONECT   15   16   17
CONECT   16   48
CONECT   17   18   18   49
CONECT   18   19   22
CONECT   19   20   20   21
CONECT   21   50
CONECT   22   23   23   51
END

NP0001553
     RDKit          3D

51 52  0  0  0  0  0  0  0  0999 V2000
   -5.8472    0.1536    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6470   -0.6127    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7443   -1.5799   -0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4913   -0.4075    0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558   -1.1177    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076   -0.3504    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340    0.7223    0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217    1.8167    1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046    1.3578    0.2630 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4916    1.9868   -1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882    1.7022   -2.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396    0.1582   -2.0937 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6243   -0.0382   -3.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159   -0.1930   -0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591   -1.0683   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404   -1.7332   -1.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804   -1.3194    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4639   -0.7106    1.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090   -0.9756    3.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597   -0.4363    4.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0649   -1.8660    3.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.1563    1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754    0.4392    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5907    0.2029   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6166    1.1989    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3007   -0.3783    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9273   -1.3617   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7048   -2.6279   -0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6819   -1.4598   -1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4953    0.2966    1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351   -1.8647   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9548   -1.8084    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078    0.0006   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   -1.1148   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326    0.3060    1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708    1.8578    0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155    2.8403    1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621    1.8567    2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618    2.1928    0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321    3.1136   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676    1.7099   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436    2.1360   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772    2.0632   -3.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322   -0.2940   -2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166    0.7166   -4.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416   -0.9975   -3.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803    0.2104   -3.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9757   -1.8525   -2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075   -2.0224    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0087   -1.6499    2.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026    0.6452    2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  2  0
 23  9  1  0
 23 14  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  1
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  6
 13 45  1  0
 13 46  1  0
 13 47  1  0
 16 48  1  0
 17 49  1  0
 21 50  1  0
 22 51  1  0
M  END

View in JSmol

Synonyms

Value	Source
(5R,8S)-4-Hydroxy-5-methyl-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate	Generator

Chemical Formula

C₂₀H₂₈O₃

Average Mass

316.4410 Da

Monoisotopic Mass

316.20384 Da

IUPAC Name

(5R,8S)-4-hydroxy-5-methyl-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

Traditional Name

(5R,8S)-4-hydroxy-5-methyl-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C([H])C2=C(C(O[H])=C1[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H28O3/c1-12(2)6-5-7-13(3)16-9-8-14(4)19-17(16)10-15(20(22)23)11-18(19)21/h6,10-11,13-14,16,21H,5,7-9H2,1-4H3,(H,22,23)/t13?,14-,16+/m1/s1

InChI Key

CKNOKJMGWBUQGL-VVRWDSKXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600Mz MHz, CDCL3, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600Mz MHz, CDCL3, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600Mz, CDCL3, simulated)	rgf8b@missouri.edu	Not Available	Not Available	2020-09-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600Mz, CDCL3, simulated)	rgf8b@missouri.edu	Not Available	Not Available	2020-09-17	View Spectrum

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	5.47	ALOGPS
logP	5.74	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.02	ChemAxon
pKa (Strongest Basic)	-5.8	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	5	ChemAxon
Refractivity	94.83 m³·mol⁻¹	ChemAxon
Polarizability	36.52 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 8-hydroxyserrulat-14-en-19-oic acid (NP0001553)

MOL for NP0001553 (8-hydroxyserrulat-14-en-19-oic acid)

3D MOL for NP0001553 (8-hydroxyserrulat-14-en-19-oic acid)

3D SDF for NP0001553 (8-hydroxyserrulat-14-en-19-oic acid)

3D-SDF for NP0001553 (8-hydroxyserrulat-14-en-19-oic acid)

PDB for NP0001553 (8-hydroxyserrulat-14-en-19-oic acid)

3D PDB for NP0001553 (8-hydroxyserrulat-14-en-19-oic acid)

SMILES for NP0001553 (8-hydroxyserrulat-14-en-19-oic acid)

INCHI for NP0001553 (8-hydroxyserrulat-14-en-19-oic acid)

Structure for NP0001553 (8-hydroxyserrulat-14-en-19-oic acid)

3D Structure for NP0001553 (8-hydroxyserrulat-14-en-19-oic acid)