NP-MRD: Showing NP-Card for Methyl sartortuoate (NP0079188)

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Record Information

Version

2.0

Created at

2022-04-29 00:13:40 UTC

Updated at

2022-04-29 00:13:40 UTC

NP-MRD ID

NP0079188

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Methyl sartortuoate

Description

Methyl sartortuoate is found in Sarcophyton tortuosum.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292202132D          

 49 52  0  0  1  0            999 V2000
    9.2659    2.9168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7364    2.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3848    1.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8553    0.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5037    0.0689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6815    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    0.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5626    1.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    0.6093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9184    1.2869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2700    2.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7373    2.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1511    3.4572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  7  8  2  0  0  0  0
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  9 10  1  0  0  0  0
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  9 42  1  6  0  0  0
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 46 47  1  0  0  0  0
  5 48  1  1  0  0  0
  1 49  1  1  0  0  0
M  END

     RDKit          3D

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 45 47  2  0
 47 48  1  0
 42 49  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 26  5  1  0
 48 30  1  0
 48  5  1  0
 49 36  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  6 53  1  0
  6 54  1  0
  9 55  1  6
 13 63  1  0
 13 64  1  0
 16 65  1  1
 17 66  1  0
 17 67  1  0
 17 68  1  0
 18 69  1  0
 18 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  1
 22 76  1  0
 22 77  1  0
 22 78  1  0
 23 79  1  0
 23 80  1  0
 26 81  1  6
 27 82  1  0
 29 83  1  0
 29 84  1  0
 29 85  1  0
 31 86  1  0
 32 87  1  0
 32 88  1  0
 34 89  1  0
 34 90  1  0
 34 91  1  0
 35 92  1  0
 36 93  1  6
 37 94  1  0
 37 95  1  0
 38 96  1  0
 38 97  1  0
 40 98  1  0
 40 99  1  0
 40100  1  0
 41101  1  0
 42102  1  6
 43103  1  0
 43104  1  0
 44105  1  0
 44106  1  0
 46107  1  0
 46108  1  0
 46109  1  0
 47110  1  0
 48111  1  6
 10 56  1  6
 11 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  0
 12 61  1  0
 12 62  1  0
M  END


  Mrv1652304292202132D          

 49 52  0  0  1  0            999 V2000
    9.2659    2.9168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7364    2.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3848    1.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8553    0.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5037    0.0689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6815    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    0.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5626    1.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    0.6093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9184    1.2869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2700    2.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7373    2.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9773    2.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1511    3.4572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9732    3.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4437    2.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0921    2.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6806    4.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0322    4.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8584    4.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962    1.2183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7446    0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0669    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2448   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4985    0.2844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0280    0.9621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2161    1.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370    1.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698    2.5148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2817    2.3683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9886    3.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8107    3.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571    2.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0276    2.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0899    3.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608    1.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589    3.0693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    3.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748   -0.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524   -0.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2151   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0373   -0.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8635   -0.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4478    1.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7995    2.7109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6257    1.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741    1.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9742   -0.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6175    3.6632    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  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  2  0  0  0  0
  7  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  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 21 34  1  0  0  0  0
 33 35  1  0  0  0  0
 30 36  1  6  0  0  0
 26 36  1  6  0  0  0
 29 37  1  6  0  0  0
 29 38  1  1  0  0  0
 25 39  1  1  0  0  0
 25 40  1  6  0  0  0
 22 41  1  0  0  0  0
 41 42  2  0  0  0  0
  9 42  1  6  0  0  0
 41 43  1  0  0  0  0
 10 44  1  1  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
  5 48  1  1  0  0  0
  1 49  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0079188

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@]12CC(=O)[C@@H](CC(=O)[C@@H](C)CCC[C@@H](C)CC(=O)[C@@H]1C=C(C)\C1=C\C[C@@](C)(O)[C@@H]3CC[C@](C)(O)[C@H](CC\C(C)=C/[C@H]21)O3)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H62O8/c1-24(2)30-22-33(42)27(5)12-10-11-25(3)20-34(43)32-21-28(6)29-15-17-39(7,46)37-16-18-40(8,47)36(49-37)14-13-26(4)19-31(29)41(32,23-35(30)44)38(45)48-9/h15,19,21,24-25,27,30-32,36-37,46-47H,10-14,16-18,20,22-23H2,1-9H3/b26-19-,29-15-/t25-,27+,30+,31+,32+,36+,37+,39-,40+,41-/m1/s1

> <INCHI_KEY>
BAOIEULYBHGOJI-GANRBHRWSA-N

> <FORMULA>
C41H62O8

> <MOLECULAR_WEIGHT>
682.939

> <EXACT_MASS>
682.444468956

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
78.03330843207108

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,2R,8R,11R,15S,18S,21R,22S,23Z,27S,28S)-2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-(propan-2-yl)-31-oxatetracyclo[25.3.1.0^{5,22}.0^{8,21}]hentriaconta-4,6,23-triene-21-carboxylate

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
6.396849455000001

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.738990080405049

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.511867257082166

> <JCHEM_PKA_STRONGEST_BASIC>
-3.213714201225355

> <JCHEM_POLAR_SURFACE_AREA>
127.2

> <JCHEM_REFRACTIVITY>
193.45020000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,2R,8R,11R,15S,18S,21R,22S,23Z,27S,28S)-2,28-dihydroxy-18-isopropyl-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-31-oxatetracyclo[25.3.1.0^{5,22}.0^{8,21}]hentriaconta-4,6,23-triene-21-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      17.296   5.445   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.175   4.180   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.518   2.787   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.397   1.522   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.740   0.129   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.206   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.327   1.265   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      15.984   2.659   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.793   1.137   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.914   2.402   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.571   3.795   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.576   4.417   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.158   4.932   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      13.349   6.453   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.883   6.582   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.762   5.317   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      15.105   3.924   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.470   7.718   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.127   9.112   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.936   7.590   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.380   2.274   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.723   0.881   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.458   0.003   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.924  -0.125   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.530   0.531   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.652   1.796   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.137   2.069   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.616   3.519   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.610   4.694   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.126   4.421   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.445   5.602   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.980   5.730   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.373   5.074   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.251   3.809   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.368   6.250   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.647   2.972   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       3.470   5.729   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.831   6.218   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.113  -0.951   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.138  -0.127   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.602  -0.384   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.136  -0.256   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.945  -1.777   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.036   3.667   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      12.692   5.060   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.501   3.539   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.845   2.146   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      18.618  -1.136   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.953   6.838   0.000  0.00  0.00           C+0
CONECT    1    2   16   49                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   48                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   42                                                  
CONECT   10    9   11   21   44                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15    1   17                                                  
CONECT   17   16                                                            
CONECT   18   14   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   10   22   34                                                  
CONECT   22   21   23   41                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   39   40                                             
CONECT   26   25   27   36                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   37   38                                             
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   21                                                       
CONECT   35   33                                                            
CONECT   36   30   26                                                       
CONECT   37   29                                                            
CONECT   38   29                                                            
CONECT   39   25                                                            
CONECT   40   25                                                            
CONECT   41   22   42   43                                                  
CONECT   42   41    9                                                       
CONECT   43   41                                                            
CONECT   44   10   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46                                                            
CONECT   48    5                                                            
CONECT   49    1                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₂O₈

Average Mass

682.9390 Da

Monoisotopic Mass

682.44447 Da

IUPAC Name

methyl (1S,2R,8R,11R,15S,18S,21R,22S,23Z,27S,28S)-2,28-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-(propan-2-yl)-31-oxatetracyclo[25.3.1.0^{5,22}.0^{8,21}]hentriaconta-4,6,23-triene-21-carboxylate

Traditional Name

methyl (1S,2R,8R,11R,15S,18S,21R,22S,23Z,27S,28S)-2,28-dihydroxy-18-isopropyl-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-31-oxatetracyclo[25.3.1.0^{5,22}.0^{8,21}]hentriaconta-4,6,23-triene-21-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@]12CC(=O)[C@@H](CC(=O)[C@@H](C)CCC[C@@H](C)CC(=O)[C@@H]1C=C(C)\C1=C\C[C@@](C)(O)[C@@H]3CC[C@](C)(O)[C@H](CC\C(C)=C/[C@H]21)O3)C(C)C

InChI Identifier

InChI=1S/C41H62O8/c1-24(2)30-22-33(42)27(5)12-10-11-25(3)20-34(43)32-21-28(6)29-15-17-39(7,46)37-16-18-40(8,47)36(49-37)14-13-26(4)19-31(29)41(32,23-35(30)44)38(45)48-9/h15,19,21,24-25,27,30-32,36-37,46-47H,10-14,16-18,20,22-23H2,1-9H3/b26-19-,29-15-/t25-,27+,30+,31+,32+,36+,37+,39-,40+,41-/m1/s1

InChI Key

BAOIEULYBHGOJI-GANRBHRWSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Sarcophyton tortuosum	Plant	KNApSAcK

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	4.83	ALOGPS
logP	6.4	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	12.51	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	127.2 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	193.45 m³·mol⁻¹	ChemAxon
Polarizability	78.03 Å³	ChemAxon
Number of Rings	4	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

Not Available

References

General References

Not Available

Showing NP-Card for Methyl sartortuoate (NP0079188)

MOL for NP0079188 (Methyl sartortuoate)

3D MOL for NP0079188 (Methyl sartortuoate)

3D SDF for NP0079188 (Methyl sartortuoate)

3D-SDF for NP0079188 (Methyl sartortuoate)

PDB for NP0079188 (Methyl sartortuoate)

3D PDB for NP0079188 (Methyl sartortuoate)

SMILES for NP0079188 (Methyl sartortuoate)

INCHI for NP0079188 (Methyl sartortuoate)

Structure for NP0079188 (Methyl sartortuoate)

3D Structure for NP0079188 (Methyl sartortuoate)