NP-MRD: Showing NP-Card for 1-heptadecen-4,6-diyn-9alpha-acetyl-3,8alpha,10alpha-triol (NP0032091)

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Record Information

Version

2.0

Created at

2021-06-19 22:59:12 UTC

Updated at

2021-06-30 00:01:04 UTC

NP-MRD ID

NP0032091

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-heptadecen-4,6-diyn-9alpha-acetyl-3,8alpha,10alpha-triol

Provided By

JEOL Database JEOL Logo

Description

1-heptadecen-4,6-diyn-9alpha-acetyl-3,8alpha,10alpha-triol is found in Hydrocotyle leucocephala. 1-heptadecen-4,6-diyn-9alpha-acetyl-3,8alpha,10alpha-triol was first documented in 2006 (Ramos, F., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100593D          

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M  END

     RDKit          3D

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  Mrv1652306202100593D          

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    1.7300    1.3518   -3.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379    0.9576   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070    3.1398   -1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042    3.6056   -3.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009    2.2490   -3.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 11  1  0  0  0  0
  7  6  1  0  0  0  0
 20 21  1  0  0  0  0
  6  5  3  0  0  0  0
 16 18  1  0  0  0  0
  5  3  1  0  0  0  0
 21 22  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
 22 23  1  0  0  0  0
  2  1  2  3  0  0  0
 18 19  1  0  0  0  0
 11 12  1  0  0  0  0
 23 24  1  0  0  0  0
  9 10  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9  8  1  0  0  0  0
 12 13  1  0  0  0  0
 19 20  1  0  0  0  0
 13 14  1  0  0  0  0
  8  7  3  0  0  0  0
 13 15  2  0  0  0  0
  9 30  1  6  0  0  0
 11 32  1  6  0  0  0
 16 36  1  1  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
  3 28  1  6  0  0  0
  2 27  1  0  0  0  0
  4 29  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
 10 31  1  0  0  0  0
 17 37  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032091

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C#CC#C[C@@]([H])(O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])=C([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O5/c1-4-6-7-8-9-13-17(22)19(24-15(3)20)18(23)14-11-10-12-16(21)5-2/h5,16-19,21-23H,2,4,6-9,13H2,1,3H3/t16-,17+,18+,19+/m0/s1

> <INCHI_KEY>
TYSPCPWTSAFCRA-WJFTUGDTSA-N

> <FORMULA>
C19H28O5

> <MOLECULAR_WEIGHT>
336.428

> <EXACT_MASS>
336.193674002

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.06279548897754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,8R,9R,10R)-3,8,10-trihydroxyheptadec-1-en-4,6-diyn-9-yl acetate

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.872422073

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.294023450303516

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.240453620087273

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2099273403632473

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
93.5376

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,8R,9R,10R)-3,8,10-trihydroxyheptadec-1-en-4,6-diyn-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 51  0  0  0  0  0  0  0  0999 V2000
   -1.8343   -8.2957    7.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0509   -7.9427    6.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960   -6.7091    6.5012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3962   -5.8497    7.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220   -5.9853    5.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860   -5.3892    4.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260   -4.6235    2.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885   -4.0217    1.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7061   -3.2851    0.7296 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0661   -2.8537    0.7869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388   -2.0952    0.4786 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6217   -2.5493    0.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202   -3.0476   -0.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -3.4665   -0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381   -3.1425   -1.8684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490   -1.0544    1.6275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0834   -0.5864    1.8551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892    0.1439    1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539    0.9773    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730    2.1900    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306    3.1022   -1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924    2.4494   -2.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246    1.7893   -2.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9982    2.7562   -2.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026   -9.2207    7.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161   -7.6890    8.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022   -8.6198    5.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -7.0063    6.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173   -5.5454    7.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369   -3.9901   -0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688   -2.0131    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932   -1.5854   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009   -2.6020   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5414   -4.2462   -0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835   -3.8693   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -1.5371    2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390    0.0882    2.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   -0.2069    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1359    0.8005    2.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1948    1.3167    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551    0.3558   -0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144    1.8561   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048    2.7860    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803    3.5038   -1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030    3.9682   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619    3.2164   -3.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039    1.7004   -2.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300    1.3518   -3.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379    0.9576   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070    3.1398   -1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042    3.6056   -3.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009    2.2490   -3.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 11  1  0
  7  6  1  0
 20 21  1  0
  6  5  3  0
 16 18  1  0
  5  3  1  0
 21 22  1  0
  3  2  1  0
  3  4  1  0
 22 23  1  0
  2  1  2  3
 18 19  1  0
 11 12  1  0
 23 24  1  0
  9 10  1  0
 11 16  1  0
 16 17  1  0
  9  8  1  0
 12 13  1  0
 19 20  1  0
 13 14  1  0
  8  7  3  0
 13 15  2  0
  9 30  1  6
 11 32  1  6
 16 36  1  1
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
  3 28  1  6
  2 27  1  0
  4 29  1  0
  1 25  1  0
  1 26  1  0
 10 31  1  0
 17 37  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.834  -8.296   7.645  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.051  -7.943   6.615  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.196  -6.709   6.501  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.396  -5.850   7.614  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.522  -5.985   5.268  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.786  -5.389   4.260  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.126  -4.624   2.969  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.389  -4.022   1.964  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.706  -3.285   0.730  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.066  -2.854   0.787  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.739  -2.095   0.479  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.622  -2.549   0.294  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.920  -3.048  -0.935  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.357  -3.466  -0.984  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.138  -3.143  -1.868  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.749  -1.054   1.628  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.083  -0.586   1.855  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.189   0.144   1.390  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.154   0.977   0.150  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.773   2.190   0.029  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.431   3.102  -1.153  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.492   2.449  -2.538  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.825   1.789  -2.901  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.998   2.756  -2.907  0.00  0.00           C+0
HETATM   25  H   UNK     0      -2.403  -9.221   7.618  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.916  -7.689   8.542  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.002  -8.620   5.763  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.858  -7.006   6.496  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.317  -5.545   7.554  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.637  -3.990  -0.106  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.069  -2.013   1.292  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.093  -1.585  -0.427  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.001  -2.602  -0.804  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.541  -4.246  -0.241  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.583  -3.869  -1.976  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.413  -1.537   2.553  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.039   0.088   2.558  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.226  -0.207   1.320  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.136   0.801   2.268  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.195   1.317   0.202  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.055   0.356  -0.745  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.814   1.856  -0.044  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.705   2.786   0.947  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.580   3.504  -1.008  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.103   3.968  -1.131  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.262   3.216  -3.289  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.304   1.700  -2.624  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.730   1.352  -3.903  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.038   0.958  -2.221  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.207   3.140  -1.904  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.804   3.606  -3.569  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.901   2.249  -3.262  0.00  0.00           H+0
CONECT    1    2   25   26                                                  
CONECT    2    3    1   27                                                  
CONECT    3    5    2    4   28                                             
CONECT    4    3   29                                                       
CONECT    5    6    3                                                       
CONECT    6    7    5                                                       
CONECT    7    6    8                                                       
CONECT    8    9    7                                                       
CONECT    9   11   10    8   30                                             
CONECT   10    9   31                                                       
CONECT   11    9   12   16   32                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   33   34   35                                             
CONECT   15   13                                                            
CONECT   16   18   11   17   36                                             
CONECT   17   16   37                                                       
CONECT   18   16   19   38   39                                             
CONECT   19   18   20   40   41                                             
CONECT   20   21   19   42   43                                             
CONECT   21   20   22   44   45                                             
CONECT   22   21   23   46   47                                             
CONECT   23   22   24   48   49                                             
CONECT   24   23   50   51   52                                             
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30    9                                                            
CONECT   31   10                                                            
CONECT   32   11                                                            
CONECT   33   14                                                            
CONECT   34   14                                                            
CONECT   35   14                                                            
CONECT   36   16                                                            
CONECT   37   17                                                            
CONECT   38   18                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
CONECT   41   19                                                            
CONECT   42   20                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   21                                                            
CONECT   46   22                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
CONECT   49   23                                                            
CONECT   50   24                                                            
CONECT   51   24                                                            
CONECT   52   24                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  102    0
END

RDKit          3D

52 51  0  0  0  0  0  0  0  0999 V2000
   -1.8343   -8.2957    7.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0509   -7.9427    6.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960   -6.7091    6.5012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3962   -5.8497    7.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220   -5.9853    5.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860   -5.3892    4.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260   -4.6235    2.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885   -4.0217    1.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7061   -3.2851    0.7296 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0661   -2.8537    0.7869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388   -2.0952    0.4786 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6217   -2.5493    0.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202   -3.0476   -0.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -3.4665   -0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381   -3.1425   -1.8684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490   -1.0544    1.6275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0834   -0.5864    1.8551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892    0.1439    1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539    0.9773    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730    2.1900    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306    3.1022   -1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924    2.4494   -2.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246    1.7893   -2.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9982    2.7562   -2.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026   -9.2207    7.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161   -7.6890    8.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022   -8.6198    5.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -7.0063    6.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173   -5.5454    7.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369   -3.9901   -0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688   -2.0131    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932   -1.5854   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009   -2.6020   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5414   -4.2462   -0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835   -3.8693   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -1.5371    2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390    0.0882    2.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   -0.2069    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1359    0.8005    2.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1948    1.3167    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551    0.3558   -0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144    1.8561   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048    2.7860    0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803    3.5038   -1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030    3.9682   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619    3.2164   -3.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039    1.7004   -2.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300    1.3518   -3.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379    0.9576   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070    3.1398   -1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042    3.6056   -3.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009    2.2490   -3.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 11  1  0
  7  6  1  0
 20 21  1  0
  6  5  3  0
 16 18  1  0
  5  3  1  0
 21 22  1  0
  3  2  1  0
  3  4  1  0
 22 23  1  0
  2  1  2  3
 18 19  1  0
 11 12  1  0
 23 24  1  0
  9 10  1  0
 11 16  1  0
 16 17  1  0
  9  8  1  0
 12 13  1  0
 19 20  1  0
 13 14  1  0
  8  7  3  0
 13 15  2  0
  9 30  1  6
 11 32  1  6
 16 36  1  1
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
  3 28  1  6
  2 27  1  0
  4 29  1  0
  1 25  1  0
  1 26  1  0
 10 31  1  0
 17 37  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₈O₅

Average Mass

336.4280 Da

Monoisotopic Mass

336.19367 Da

IUPAC Name

(3S,8R,9R,10R)-3,8,10-trihydroxyheptadec-1-en-4,6-diyn-9-yl acetate

Traditional Name

(3S,8R,9R,10R)-3,8,10-trihydroxyheptadec-1-en-4,6-diyn-9-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C#CC#C[C@@]([H])(O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])=C([H])[H]

InChI Identifier

InChI=1S/C19H28O5/c1-4-6-7-8-9-13-17(22)19(24-15(3)20)18(23)14-11-10-12-16(21)5-2/h5,16-19,21-23H,2,4,6-9,13H2,1,3H3/t16-,17+,18+,19+/m0/s1

InChI Key

TYSPCPWTSAFCRA-WJFTUGDTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hydrocotyle leucocephala	JEOL database	Ramos, F., et al, Phytochemistry 67, 1043 (2006)

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	2.79	ALOGPS
logP	2.87	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.24	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	93.54 m³·mol⁻¹	ChemAxon
Polarizability	38.06 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

Not Available

References

General References

Ramos, F., et al. (2006). Ramos, F., et al, Phytochemistry 67, 1043 (2006). Phytochem..

Showing NP-Card for 1-heptadecen-4,6-diyn-9alpha-acetyl-3,8alpha,10alpha-triol (NP0032091)

MOL for NP0032091 (1-heptadecen-4,6-diyn-9alpha-acetyl-3,8alpha,10alpha-triol)

3D MOL for NP0032091 (1-heptadecen-4,6-diyn-9alpha-acetyl-3,8alpha,10alpha-triol)

3D SDF for NP0032091 (1-heptadecen-4,6-diyn-9alpha-acetyl-3,8alpha,10alpha-triol)

3D-SDF for NP0032091 (1-heptadecen-4,6-diyn-9alpha-acetyl-3,8alpha,10alpha-triol)

PDB for NP0032091 (1-heptadecen-4,6-diyn-9alpha-acetyl-3,8alpha,10alpha-triol)

3D PDB for NP0032091 (1-heptadecen-4,6-diyn-9alpha-acetyl-3,8alpha,10alpha-triol)

SMILES for NP0032091 (1-heptadecen-4,6-diyn-9alpha-acetyl-3,8alpha,10alpha-triol)

INCHI for NP0032091 (1-heptadecen-4,6-diyn-9alpha-acetyl-3,8alpha,10alpha-triol)

Structure for NP0032091 (1-heptadecen-4,6-diyn-9alpha-acetyl-3,8alpha,10alpha-triol)

3D Structure for NP0032091 (1-heptadecen-4,6-diyn-9alpha-acetyl-3,8alpha,10alpha-triol)