NP-MRD: Showing NP-Card for (+)-6-Hydroxysporotricale, open form (NP0006717)

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Record Information

Version

2.0

Created at

2020-12-09 03:39:48 UTC

Updated at

2021-07-15 16:55:36 UTC

NP-MRD ID

NP0006717

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-6-Hydroxysporotricale, open form

Provided By

NPAtlas

Description

(3R)-4,5-dihydroxy-3-[(14R)-14-hydroxy-10-oxopentadecyl]-7-methoxy-1,3-dihydro-2-benzofuran-1-one belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. (+)-6-Hydroxysporotricale, open form is found in Sporotrichum laxum. Based on a literature review very few articles have been published on (3R)-4,5-dihydroxy-3-[(14R)-14-hydroxy-10-oxopentadecyl]-7-methoxy-1,3-dihydro-2-benzofuran-1-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118343D          

 67 68  0  0  0  0            999 V2000
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   -8.7203   -0.3865    0.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7596   -0.4442    1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118343D          

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 31 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006717

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(O[H])C2=C(C(=O)O[C@]2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[H])C(OC([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H36O7/c1-16(25)11-10-13-17(26)12-8-6-4-3-5-7-9-14-19-21-22(24(29)31-19)20(30-2)15-18(27)23(21)28/h15-16,19,25,27-28H,3-14H2,1-2H3/t16-,19-/m1/s1

> <INCHI_KEY>
ZAVRTFLOAAMFDU-VQIMIIECSA-N

> <FORMULA>
C24H36O7

> <MOLECULAR_WEIGHT>
436.545

> <EXACT_MASS>
436.246103499

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
48.98730431414467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-4,5-dihydroxy-3-[(14R)-14-hydroxy-10-oxopentadecyl]-7-methoxy-1,3-dihydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
4.837748254666666

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.75956514927987

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.357104330334652

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5917652360582948

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
118.2066

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-4,5-dihydroxy-3-[(14R)-14-hydroxy-10-oxopentadecyl]-7-methoxy-3H-2-benzofuran-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 67 68  0  0  0  0  0  0  0  0999 V2000
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 31 67  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -9.728  -0.821   1.207  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.720  -0.387   0.344  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.400  -0.408   0.756  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.096  -0.854   2.003  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.810  -0.877   2.413  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.514  -1.337   3.701  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.760  -0.444   1.563  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.551  -0.503   2.056  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.038   0.015   0.280  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.367   0.022  -0.087  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.464   0.620  -1.402  0.00  0.00           C+0
HETATM   12  O   UNK     0      -7.560   0.774  -2.038  0.00  0.00           O+0
HETATM   13  O   UNK     0      -5.201   0.963  -1.790  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.241   0.461  -0.841  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.454  -0.550  -1.600  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.393  -1.296  -0.902  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.278  -0.419  -0.384  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.580   0.310  -1.523  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.523   1.155  -0.865  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.264   1.914  -1.910  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.357   2.766  -1.374  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.394   1.902  -0.653  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.516   2.756  -0.115  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.511   1.901   0.554  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.469   2.457   1.078  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.399   0.405   0.615  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.206  -0.227  -0.483  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.098  -1.716  -0.496  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.573  -2.354   0.768  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.018  -2.016   1.054  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.796  -2.069   1.863  0.00  0.00           O+0
HETATM   32  H   UNK     0      -9.749  -1.925   1.355  0.00  0.00           H+0
HETATM   33  H   UNK     0      -9.641  -0.334   2.216  0.00  0.00           H+0
HETATM   34  H   UNK     0     -10.716  -0.537   0.794  0.00  0.00           H+0
HETATM   35  H   UNK     0      -7.864  -1.204   2.708  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.579  -1.368   4.037  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.641  -0.447   2.171  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.611   1.367  -0.606  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.194  -1.221  -2.103  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.983   0.019  -2.465  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.800  -1.877  -0.067  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.906  -1.975  -1.666  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.524  -1.028   0.138  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.612   0.378   0.305  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.295   1.040  -1.946  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.116  -0.359  -2.245  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.160   0.507  -0.233  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.009   1.903  -0.194  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.558   2.582  -2.470  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.716   1.167  -2.616  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.993   3.536  -0.642  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.836   3.353  -2.184  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.900   1.396   0.210  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.742   1.145  -1.352  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.098   3.476   0.640  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.973   3.353  -0.946  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.363   0.096   0.637  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.853   0.138   1.597  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.940   0.190  -1.484  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.293   0.017  -0.372  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.722  -2.109  -1.334  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.020  -2.014  -0.686  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.588  -3.501   0.632  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.312  -2.568   1.979  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.202  -0.947   1.168  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.691  -2.436   0.253  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.298  -1.956   2.710  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5   35                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   36                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7   37                                                       
CONECT    9    7   10   14                                                  
CONECT   10    9   11    3                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15    9   38                                             
CONECT   15   14   16   39   40                                             
CONECT   16   15   17   41   42                                             
CONECT   17   16   18   43   44                                             
CONECT   18   17   19   45   46                                             
CONECT   19   18   20   47   48                                             
CONECT   20   19   21   49   50                                             
CONECT   21   20   22   51   52                                             
CONECT   22   21   23   53   54                                             
CONECT   23   22   24   55   56                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   57   58                                             
CONECT   27   26   28   59   60                                             
CONECT   28   27   29   61   62                                             
CONECT   29   28   30   31   63                                             
CONECT   30   29   64   65   66                                             
CONECT   31   29   67                                                       
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    4                                                            
CONECT   36    6                                                            
CONECT   37    8                                                            
CONECT   38   14                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   16                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   20                                                            
CONECT   51   21                                                            
CONECT   52   21                                                            
CONECT   53   22                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   23                                                            
CONECT   57   26                                                            
CONECT   58   26                                                            
CONECT   59   27                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   30                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  136    0
END

RDKit          3D

67 68  0  0  0  0  0  0  0  0999 V2000
   -9.7280   -0.8208    1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7203   -0.3865    0.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3999   -0.4077    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0959   -0.8538    2.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8099   -0.8769    2.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5143   -1.3374    3.7008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7596   -0.4442    1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5510   -0.5031    2.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0384    0.0146    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3675    0.0216   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4638    0.6199   -1.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5604    0.7740   -2.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2012    0.9633   -1.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    0.4611   -0.8408 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4544   -0.5495   -1.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932   -1.2964   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778   -0.4186   -0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804    0.3101   -1.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229    1.1545   -0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639    1.9144   -1.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574    2.7662   -1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    1.9022   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161    2.7562   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5113    1.9010    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4689    2.4567    1.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3989    0.4053    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2060   -0.2271   -0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980   -1.7159   -0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5726   -2.3544    0.7677 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0177   -2.0156    1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960   -2.0692    1.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7495   -1.9248    1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6408   -0.3335    2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7163   -0.5370    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8642   -1.2038    2.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5793   -1.3682    4.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412   -0.4473    2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6114    1.3673   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941   -1.2208   -2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832    0.0188   -2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7996   -1.8774   -0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055   -1.9751   -1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241   -1.0278    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6123    0.3783    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954    1.0405   -1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163   -0.3593   -2.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603    0.5070   -0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092    1.9025   -0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5580    2.5815   -2.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162    1.1674   -2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933    3.5356   -0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8355    3.3525   -2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002    1.3960    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417    1.1445   -1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978    3.4763    0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728    3.3528   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626    0.0958    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8527    0.1383    1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9396    0.1900   -1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2931    0.0169   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7224   -2.1091   -1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203   -2.0142   -0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5883   -3.5006    0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3117   -2.5680    1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2016   -0.9471    1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6910   -2.4362    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2984   -1.9557    2.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 10  3  1  0
 14  9  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  6 36  1  0
  8 37  1  0
 14 38  1  1
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 27 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  6
 30 64  1  0
 30 65  1  0
 30 66  1  0
 31 67  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₄H₃₆O₇

Average Mass

436.5450 Da

Monoisotopic Mass

436.24610 Da

IUPAC Name

(3R)-4,5-dihydroxy-3-[(14R)-14-hydroxy-10-oxopentadecyl]-7-methoxy-1,3-dihydro-2-benzofuran-1-one

Traditional Name

(3R)-4,5-dihydroxy-3-[(14R)-14-hydroxy-10-oxopentadecyl]-7-methoxy-3H-2-benzofuran-1-one

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C(O)C2=C1C(=O)O[C@@H]2CCCCCCCCCC(=O)CCC[C@@H](C)O

InChI Identifier

InChI=1S/C24H36O7/c1-16(25)11-10-13-17(26)12-8-6-4-3-5-7-9-14-19-21-22(24(29)31-19)20(30-2)15-18(27)23(21)28/h15-16,19,25,27-28H,3-14H2,1-2H3/t16-,19-/m1/s1

InChI Key

ZAVRTFLOAAMFDU-VQIMIIECSA-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
Sporotrichum laxum	NPAtlas	17190462

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Dihydroxybenzoic acid
Isobenzofuranone
Benzofuranone
Phthalide
Isocoumaran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Carboxylic acid ester
Secondary alcohol
Ketone
Lactone
Carboxylic acid derivative
Oxacycle
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.75	ALOGPS
logP	4.84	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	8.36	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	118.21 m³·mol⁻¹	ChemAxon
Polarizability	48.99 Å³	ChemAxon
Number of Rings	2	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

NPAtlas ID

NPA017613

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442749

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587991

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (+)-6-Hydroxysporotricale, open form (NP0006717)

MOL for NP0006717 ((+)-6-Hydroxysporotricale, open form)

3D MOL for NP0006717 ((+)-6-Hydroxysporotricale, open form)

3D SDF for NP0006717 ((+)-6-Hydroxysporotricale, open form)

3D-SDF for NP0006717 ((+)-6-Hydroxysporotricale, open form)

PDB for NP0006717 ((+)-6-Hydroxysporotricale, open form)

3D PDB for NP0006717 ((+)-6-Hydroxysporotricale, open form)

SMILES for NP0006717 ((+)-6-Hydroxysporotricale, open form)

INCHI for NP0006717 ((+)-6-Hydroxysporotricale, open form)

Structure for NP0006717 ((+)-6-Hydroxysporotricale, open form)

3D Structure for NP0006717 ((+)-6-Hydroxysporotricale, open form)