NP-MRD: Showing NP-Card for botcinin G (NP0041488)

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Record Information

Version

2.0

Created at

2021-06-20 23:23:28 UTC

Updated at

2021-06-30 00:16:02 UTC

NP-MRD ID

NP0041488

Secondary Accession Numbers

None

Natural Product Identification

Common Name

botcinin G

Provided By

JEOL Database JEOL Logo

Description

Botocinin G belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. botcinin G is found in Botryotinia sp. SF-5275. botcinin G was first documented in 2012 (Kim, M.-Y., et al.). Based on a literature review very few articles have been published on Botocinin G.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101233D          

 62 63  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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  Mrv1652306212101233D          

 62 63  0  0  0  0            999 V2000
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   -2.8568   -3.7342   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157   -2.2883   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8777    8.2522    2.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1671    3.1873   -1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 27 14  1  0  0  0  0
 11 12  2  0  0  0  0
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  7  8  1  0  0  0  0
 14 15  1  0  0  0  0
 27 28  1  0  0  0  0
  9  7  1  0  0  0  0
 24 25  1  1  0  0  0
 21 22  1  0  0  0  0
  7  6  1  0  0  0  0
 14 13  1  0  0  0  0
 17 15  1  0  0  0  0
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 24 17  1  0  0  0  0
  6  5  1  0  0  0  0
 24 26  1  0  0  0  0
  5  4  1  0  0  0  0
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  3  2  1  0  0  0  0
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 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041488

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C(\[H])=C(/[H])C(=O)O[C@@]1([H])[C@@]([H])(O[C@@]2(C([H])=C(C(=O)O[C@@]2([H])[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O6/c1-6-7-8-9-10-17(23)11-12-18(24)26-19-15(3)20-22(5,28-16(19)4)13-14(2)21(25)27-20/h11-13,15-17,19-20,23H,6-10H2,1-5H3/b12-11+/t15-,16+,17+,19-,20+,22-/m1/s1

> <INCHI_KEY>
FWQVNLMGFQLRJO-LPECHJTBSA-N

> <FORMULA>
C22H34O6

> <MOLECULAR_WEIGHT>
394.508

> <EXACT_MASS>
394.235538815

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
45.4339440503431

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4R,4aS,8aR)-2,4,7,8a-tetramethyl-6-oxo-2H,3H,4H,4aH,6H,8aH-pyrano[3,2-b]pyran-3-yl (2E,4S)-4-hydroxydec-2-enoate

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
4.693287483999999

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.833649358339876

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8715617706621375

> <JCHEM_POLAR_SURFACE_AREA>
82.06000000000002

> <JCHEM_REFRACTIVITY>
106.91489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,4aS,8aR)-2,4,7,8a-tetramethyl-6-oxo-2H,3H,4H,4aH-pyrano[3,2-b]pyran-3-yl (2E,4S)-4-hydroxydec-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 62 63  0  0  0  0  0  0  0  0999 V2000
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  2  1  1  0
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 11 12  2  0
 10  9  2  0
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 14 15  1  0
 27 28  1  0
  9  7  1  0
 24 25  1  1
 21 22  1  0
  7  6  1  0
 14 13  1  0
 17 15  1  0
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 24 23  1  0
 17 18  1  0
 18 19  1  0
 19 21  1  0
 21 23  2  0
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 11 10  1  0
 17 51  1  6
 27 59  1  1
 14 46  1  6
 10 45  1  0
  9 44  1  0
  7 42  1  1
  6 40  1  0
  6 41  1  0
  5 38  1  0
  5 39  1  0
  4 36  1  0
  4 37  1  0
  3 34  1  0
  3 35  1  0
  2 32  1  0
  2 33  1  0
  1 29  1  0
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 28 60  1  0
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 25 56  1  0
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 15 47  1  1
 16 48  1  0
 16 49  1  0
 16 50  1  0
 23 55  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.426  -5.482  -5.063  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.215  -4.634  -4.077  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.341  -4.173  -2.910  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.139  -3.321  -1.922  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.265  -2.859  -0.753  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.065  -2.004   0.233  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.271  -1.594   1.481  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.160  -0.938   2.383  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.115  -0.683   1.176  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.002   0.599   1.561  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.808   1.388   1.205  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.142   0.976   0.562  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.965   2.636   1.710  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.115   3.566   1.485  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.444   4.244   2.833  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.021   3.236   3.835  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.422   5.396   2.571  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.778   6.083   3.780  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.649   7.127   3.662  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.246   7.581   4.629  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.808   7.714   2.295  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.910   8.711   2.127  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.947   7.387   1.311  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.850   6.383   1.540  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.402   7.153   1.992  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.618   5.694   0.310  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.309   4.601   0.416  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.407   3.972  -0.972  0.00  0.00           C+0
HETATM   29  H   UNK     0      -3.026  -6.378  -4.577  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.588  -4.916  -5.483  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.069  -5.801  -5.888  0.00  0.00           H+0
HETATM   32  H   UNK     0      -5.063  -5.218  -3.700  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.627  -3.764  -4.601  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.928  -5.047  -2.393  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.492  -3.594  -3.294  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.988  -3.901  -1.539  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.551  -2.446  -2.439  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.857  -3.734  -0.233  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.416  -2.288  -1.146  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.446  -1.108  -0.274  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.957  -2.559   0.551  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.887  -2.484   1.993  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.837  -1.587   2.640  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.302  -1.130   0.605  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.774   1.093   2.139  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.026   3.056   1.142  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.476   4.627   3.292  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.952   2.795   3.462  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.235   3.716   4.796  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.314   2.422   4.026  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.343   4.936   2.176  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.763   9.565   2.798  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.956   9.098   1.104  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.878   8.252   2.352  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.018   7.845   0.329  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.210   7.782   2.869  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.768   7.799   1.184  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.232   6.488   2.248  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.305   4.994   0.651  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.663   4.734  -1.717  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.556   3.547  -1.277  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.167   3.187  -1.010  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3   32   33                                             
CONECT    3    4    2   34   35                                             
CONECT    4    5    3   36   37                                             
CONECT    5    6    4   38   39                                             
CONECT    6    7    5   40   41                                             
CONECT    7    8    9    6   42                                             
CONECT    8    7   43                                                       
CONECT    9   10    7   44                                                  
CONECT   10    9   11   45                                                  
CONECT   11   12   13   10                                                  
CONECT   12   11                                                            
CONECT   13   14   11                                                       
CONECT   14   27   15   13   46                                             
CONECT   15   14   17   16   47                                             
CONECT   16   15   48   49   50                                             
CONECT   17   15   24   18   51                                             
CONECT   18   17   19                                                       
CONECT   19   18   21   20                                                  
CONECT   20   19                                                            
CONECT   21   22   19   23                                                  
CONECT   22   21   52   53   54                                             
CONECT   23   24   21   55                                                  
CONECT   24   25   17   26   23                                             
CONECT   25   24   56   57   58                                             
CONECT   26   24   27                                                       
CONECT   27   14   28   26   59                                             
CONECT   28   27   60   61   62                                             
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   14                                                            
CONECT   47   15                                                            
CONECT   48   16                                                            
CONECT   49   16                                                            
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   22                                                            
CONECT   53   22                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   25                                                            
CONECT   57   25                                                            
CONECT   58   25                                                            
CONECT   59   27                                                            
CONECT   60   28                                                            
CONECT   61   28                                                            
CONECT   62   28                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  126    0
END

RDKit          3D

62 63  0  0  0  0  0  0  0  0999 V2000
   -3.4255   -5.4817   -5.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2145   -4.6343   -4.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3414   -4.1731   -2.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1388   -3.3209   -1.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646   -2.8593   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0646   -2.0044    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2709   -1.5938    1.4809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1598   -0.9377    2.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1153   -0.6832    1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0025    0.5988    1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078    1.3880    1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422    0.9760    0.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646    2.6365    1.7097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154    3.5655    1.4853 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4444    4.2441    2.8331 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0213    3.2361    3.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218    5.3961    2.5715 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7776    6.0829    3.7803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    7.1270    3.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456    7.5806    4.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    7.7139    2.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9095    8.7115    2.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468    7.3871    1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501    6.3832    1.5399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4020    7.1531    1.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181    5.6942    0.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092    4.6008    0.4159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4066    3.9721   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0262   -6.3780   -4.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5878   -4.9163   -5.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0690   -5.8006   -5.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0625   -5.2176   -3.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266   -3.7640   -4.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284   -5.0473   -2.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924   -3.5939   -3.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9877   -3.9006   -1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5511   -2.4462   -2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568   -3.7342   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157   -2.2883   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4458   -1.1078   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9570   -2.5595    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866   -2.4837    1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8367   -1.5865    2.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3024   -1.1302    0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740    1.0934    2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261    3.0560    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4760    4.6266    3.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517    2.7947    3.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353    3.7158    4.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141    2.4224    4.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428    4.9364    2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    9.5648    2.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9561    9.0979    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    8.2522    2.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0177    7.8449    0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101    7.7815    2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679    7.7987    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319    6.4883    2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3051    4.9939    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625    4.7335   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559    3.5467   -1.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671    3.1873   -1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
 27 14  1  0
 11 12  2  0
 10  9  2  0
  7  8  1  0
 14 15  1  0
 27 28  1  0
  9  7  1  0
 24 25  1  1
 21 22  1  0
  7  6  1  0
 14 13  1  0
 17 15  1  0
 15 16  1  0
 24 17  1  0
  6  5  1  0
 24 26  1  0
  5  4  1  0
 13 11  1  0
  4  3  1  0
 26 27  1  0
 24 23  1  0
 17 18  1  0
 18 19  1  0
 19 21  1  0
 21 23  2  0
  3  2  1  0
 19 20  2  0
 11 10  1  0
 17 51  1  6
 27 59  1  1
 14 46  1  6
 10 45  1  0
  9 44  1  0
  7 42  1  1
  6 40  1  0
  6 41  1  0
  5 38  1  0
  5 39  1  0
  4 36  1  0
  4 37  1  0
  3 34  1  0
  3 35  1  0
  2 32  1  0
  2 33  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  8 43  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 22 52  1  0
 22 53  1  0
 22 54  1  0
 15 47  1  1
 16 48  1  0
 16 49  1  0
 16 50  1  0
 23 55  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₄O₆

Average Mass

394.5080 Da

Monoisotopic Mass

394.23554 Da

IUPAC Name

(2S,3R,4R,4aS,8aR)-2,4,7,8a-tetramethyl-6-oxo-2H,3H,4H,4aH,6H,8aH-pyrano[3,2-b]pyran-3-yl (2E,4S)-4-hydroxydec-2-enoate

Traditional Name

(2S,3R,4R,4aS,8aR)-2,4,7,8a-tetramethyl-6-oxo-2H,3H,4H,4aH-pyrano[3,2-b]pyran-3-yl (2E,4S)-4-hydroxydec-2-enoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C(\[H])=C(/[H])C(=O)O[C@@]1([H])[C@@]([H])(O[C@@]2(C([H])=C(C(=O)O[C@@]2([H])[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C22H34O6/c1-6-7-8-9-10-17(23)11-12-18(24)26-19-15(3)20-22(5,28-16(19)4)13-14(2)21(25)27-20/h11-13,15-17,19-20,23H,6-10H2,1-5H3/b12-11+/t15-,16+,17+,19-,20+,22-/m1/s1

InChI Key

FWQVNLMGFQLRJO-LPECHJTBSA-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
Botryotinia sp. SF-5275	JEOL database	Kim, M.-Y., et al, J. Antibiotics 65, 161 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Dihydropyranone
Fatty acid ester
Dicarboxylic acid or derivatives
Oxane
Pyran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Secondary alcohol
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.88	ALOGPS
logP	4.69	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	14.83	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	106.91 m³·mol⁻¹	ChemAxon
Polarizability	45.43 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29214680

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57337323

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kim, M.-Y., et al. (2012). Kim, M.-Y., et al, J. Antibiotics 65, 161 (2012). J. Antibiotics.

Showing NP-Card for botcinin G (NP0041488)

MOL for NP0041488 (botcinin G)

3D MOL for NP0041488 (botcinin G)

3D SDF for NP0041488 (botcinin G)

3D-SDF for NP0041488 (botcinin G)

PDB for NP0041488 (botcinin G)

3D PDB for NP0041488 (botcinin G)

SMILES for NP0041488 (botcinin G)

INCHI for NP0041488 (botcinin G)

Structure for NP0041488 (botcinin G)

3D Structure for NP0041488 (botcinin G)