NP-MRD: Showing NP-Card for Sordarin (NP0331250)

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Record Information

Version

1.0

Created at

2022-12-22 04:07:34 UTC

Updated at

2024-04-19 09:34:22 UTC

NP-MRD ID

NP0331250

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sordarin

Description

Based on a literature review very few articles have been published on (4abeta,7R,7aalpha)-3-Isopropyl-4-formyl-7beta-methyl-8a-[[(2R)-3beta,4alpha-dihydroxy-5alpha-methoxy-6beta-methyltetrahydro-2H-pyran-2beta-yl]oxymethyl]-4,4a,5,6,7,7a,8,8a-octahydro-1,4-methano-s-indacene-3a(1H)-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312222205072D          

 37 41  0  0  1  0            999 V2000
   -1.0010   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940   -0.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065   -1.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932   -0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969    0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159    1.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855    0.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140    2.6669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4024    0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296   -1.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812   -0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924    0.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183    1.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579    1.4129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8893    2.2048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3192    2.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908    2.4003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9222    3.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2609    1.8039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0624    1.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2938    2.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0295    1.0121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5995    0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2280    0.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582   -0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205   -0.1722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3419   -0.9669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767    0.6402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7185    0.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050    1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2987    0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375   -0.2865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4092   -1.0251    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 18 28  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  1  0  0  0
M  END


  Mrv1652312222205072D          

 37 41  0  0  1  0            999 V2000
   -1.0010   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940   -0.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065   -1.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932   -0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969    0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    0.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8159    1.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855    0.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140    2.6669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4024    0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296   -1.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812   -0.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924    0.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183    1.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579    1.4129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8893    2.2048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3192    2.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908    2.4003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9222    3.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2609    1.8039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0624    1.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2938    2.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0295    1.0121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5995    0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2280    0.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582   -0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205   -0.1722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3419   -0.9669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767    0.6402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7185    0.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050    1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2987    0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375   -0.2865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4092   -1.0251    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 18 28  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0331250

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC3(CO[C@@H]4O[C@H](C)[C@@H](OC)[C@@H](O)[C@@H]4O)C4CC(C=O)([C@]1([H])CC[C@H]2C)C3(C(O)=O)C(=C4)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O8/c1-13(2)19-8-16-9-25(11-28)18-7-6-14(3)17(18)10-26(16,27(19,25)24(31)32)12-34-23-21(30)20(29)22(33-5)15(4)35-23/h8,11,13-18,20-23,29-30H,6-7,9-10,12H2,1-5H3,(H,31,32)/t14-,15-,16?,17-,18-,20+,21+,22-,23-,25?,26?,27?/m1/s1

> <INCHI_KEY>
OGGVRVMISBQNMQ-IEYQHKOFSA-N

> <FORMULA>
C27H40O8

> <MOLECULAR_WEIGHT>
492.609

> <EXACT_MASS>
492.272318248

$$$$

HEADER    PROTEIN                                 22-DEC-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-DEC-22         0                                  
HETATM    1  C   UNK     0      -1.868  -0.588   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.362  -1.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.572  -2.774   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.921  -0.006   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.928   1.492   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.387   1.642   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.390   2.707   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.080   1.399   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.451   3.369   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.946   4.978   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.618   0.122   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.425  -1.609   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.167  -2.516   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.855  -3.183   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.325  -0.142   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.839   0.249   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.261   2.112   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.828   2.637   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.260   4.116   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.196   5.229   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.756   4.481   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.188   5.959   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.820   3.367   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.316   3.732   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.748   5.210   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.388   1.889   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.452   0.776   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.892   1.524   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.589  -1.326   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.825  -0.321   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0       6.238  -1.805   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0       5.557   1.195   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0       6.941   0.521   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0       6.916   1.919   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.024   0.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.350  -0.535   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.230  -1.914   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11   32                                             
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8    4   12   15                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11    6   16   29                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   28                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   18                                                       
CONECT   29   15   30                                                       
CONECT   30   29   31   32   36                                             
CONECT   31   30                                                            
CONECT   32   30    8   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   30   37                                                  
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Value	Source
(4Abeta,7R,7aalpha)-3-isopropyl-4-formyl-7b-methyl-8a-[[(2R)-3b,4a-dihydroxy-5a-methoxy-6b-methyltetrahydro-2H-pyran-2b-yl]oxymethyl]-4,4a,5,6,7,7a,8,8a-octahydro-1,4-methano-S-indacene-3a(1H)-carboxylate	Generator
(4Abeta,7R,7aalpha)-3-isopropyl-4-formyl-7b-methyl-8a-[[(2R)-3b,4a-dihydroxy-5a-methoxy-6b-methyltetrahydro-2H-pyran-2b-yl]oxymethyl]-4,4a,5,6,7,7a,8,8a-octahydro-1,4-methano-S-indacene-3a(1H)-carboxylic acid	Generator
(4Abeta,7R,7aalpha)-3-isopropyl-4-formyl-7beta-methyl-8a-[[(2R)-3beta,4alpha-dihydroxy-5alpha-methoxy-6beta-methyltetrahydro-2H-pyran-2beta-yl]oxymethyl]-4,4a,5,6,7,7a,8,8a-octahydro-1,4-methano-S-indacene-3a(1H)-carboxylate	Generator
(4Abeta,7R,7aalpha)-3-isopropyl-4-formyl-7β-methyl-8a-[[(2R)-3β,4α-dihydroxy-5α-methoxy-6β-methyltetrahydro-2H-pyran-2β-yl]oxymethyl]-4,4a,5,6,7,7a,8,8a-octahydro-1,4-methano-S-indacene-3a(1H)-carboxylate	Generator
(4Abeta,7R,7aalpha)-3-isopropyl-4-formyl-7β-methyl-8a-[[(2R)-3β,4α-dihydroxy-5α-methoxy-6β-methyltetrahydro-2H-pyran-2β-yl]oxymethyl]-4,4a,5,6,7,7a,8,8a-octahydro-1,4-methano-S-indacene-3a(1H)-carboxylic acid	Generator

Chemical Formula

C₂₇H₄₀O₈

Average Mass

492.6090 Da

Monoisotopic Mass

492.27232 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12CC3(CO[C@@H]4O[C@H](C)[C@@H](OC)[C@@H](O)[C@@H]4O)C4CC(C=O)([C@]1([H])CC[C@H]2C)C3(C(O)=O)C(=C4)C(C)C

InChI Identifier

InChI=1S/C27H40O8/c1-13(2)19-8-16-9-25(11-28)18-7-6-14(3)17(18)10-26(16,27(19,25)24(31)32)12-34-23-21(30)20(29)22(33-5)15(4)35-23/h8,11,13-18,20-23,29-30H,6-7,9-10,12H2,1-5H3,(H,31,32)/t14-,15-,16?,17-,18-,20+,21+,22-,23-,25?,26?,27?/m1/s1

InChI Key

OGGVRVMISBQNMQ-IEYQHKOFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 151 MHz, C2D6OS, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600.08 MHz, C2D6OS, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.91 MHz, C2D6OS, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600.08 MHz, C2D6OS, 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

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100918683

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Sordarin (NP0331250)

MOL for NP0331250 (Sordarin)

3D MOL for NP0331250 (Sordarin)

3D SDF for NP0331250 (Sordarin)

3D-SDF for NP0331250 (Sordarin)

PDB for NP0331250 (Sordarin)

3D PDB for NP0331250 (Sordarin)

SMILES for NP0331250 (Sordarin)

INCHI for NP0331250 (Sordarin)

Structure for NP0331250 (Sordarin)

3D Structure for NP0331250 (Sordarin)