NP-MRD: Showing NP-Card for Cytochalasin H2 (NP0331345)

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Record Information

Version

1.0

Created at

2022-12-23 00:14:47 UTC

Updated at

2024-04-19 09:38:14 UTC

NP-MRD ID

NP0331345

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cytochalasin H2

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312232201142D          

 41 45  0  0  1  0            999 V2000
    1.2618    4.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377    3.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275    3.3153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5889    4.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159    2.5121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1730    3.0109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9145    1.9473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1247    2.1857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7261    2.7505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363    2.9889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1539    3.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2659    1.2008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9015    0.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719   -0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534   -0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522   -1.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844    1.3043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8922    1.4716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5481    0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3585    0.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408    0.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1954    1.7416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0659    1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7316    2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9212    2.5784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3298    3.3676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6850    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389    2.1147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4924    1.7634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319    1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528    0.8511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540    1.5082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2156    1.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947    0.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4429   -0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2647   -0.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383   -0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901    0.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876    0.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  6  0  0  0
  7 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
  5 29  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  6  0  0  0
  7 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  8 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 31 41  2  0  0  0  0
M  END


  Mrv1652312232201142D          

 41 45  0  0  1  0            999 V2000
    1.2618    4.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377    3.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275    3.3153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5889    4.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159    2.5121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1730    3.0109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9145    1.9473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1247    2.1857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7261    2.7505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363    2.9889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1539    3.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2659    1.2008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9015    0.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719   -0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534   -0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522   -1.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844    1.3043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8922    1.4716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5481    0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3585    0.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408    0.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1954    1.7416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0659    1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7316    2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9212    2.5784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3298    3.3676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6850    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389    2.1147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4924    1.7634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319    1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528    0.8511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540    1.5082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2156    1.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947    0.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4429   -0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2647   -0.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7383   -0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901    0.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876    0.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  6  0  0  0
  7 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
  5 29  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  6  0  0  0
  7 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  8 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 31 41  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331345

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12\C=C(C)/C[C@@H](C)C[C@@H](OC)[C@]1([H])[C@@]1([H])[C@H](O)C(=C)[C@@H](C)[C@@]3([H])[C@H](CC4=CC=CC=C4)NC(=O)[C@@]13[C@@H]2OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H41NO5/c1-16-12-17(2)14-24(36-6)25-22(13-16)29(37-20(5)33)31-26(18(3)19(4)28(34)27(25)31)23(32-30(31)35)15-21-10-8-7-9-11-21/h7-11,13,17-18,22-29,34H,4,12,14-15H2,1-3,5-6H3,(H,32,35)/b16-13-/t17-,18-,22+,23+,24-,25-,26+,27+,28-,29-,31-/m1/s1

> <INCHI_KEY>
WAXYVIQPRPNVGX-GTONWEAYSA-N

> <FORMULA>
C31H41NO5

> <MOLECULAR_WEIGHT>
507.671

> <EXACT_MASS>
507.298473424

$$$$

HEADER    PROTEIN                                 23-DEC-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-DEC-22         0                                  
HETATM    1  C   UNK     0       2.355   8.156   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.870   6.633   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.345   6.188   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.833   7.727   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.696   4.689   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0       5.923   5.620   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0       3.574   3.635   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.100   4.080   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       3.222   5.134   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       1.748   5.579   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.287   6.234   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.230   2.242   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.549   0.526   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.867  -1.064   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.326  -1.557   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.711  -2.080   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.757   2.435   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       7.265   2.747   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0       6.623   1.161   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.136   0.873   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.833  -0.573   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.410   1.738   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.698   3.251   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.323   3.492   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.832   4.525   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.320   4.813   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.082   6.286   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.745   7.747   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.046   3.947   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0       4.653   3.292   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0       3.606   2.095   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       2.152   1.589   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       1.221   2.815   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.403   2.847   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.061   1.433   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.177   0.172   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.827  -1.224   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.361  -1.359   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.245  -0.098   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.595   1.298   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.017   0.940   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   29                                             
CONECT    6    5                                                            
CONECT    7    5    8   12   31                                             
CONECT    8    7    9   10   33                                             
CONECT    9    8                                                            
CONECT   10    8    2   11                                                  
CONECT   11   10                                                            
CONECT   12    7   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18   19   29                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26    5   17   30                                             
CONECT   30   29                                                            
CONECT   31    7   32   41                                                  
CONECT   32   31   33                                                       
CONECT   33   32    8   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   31                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₁NO₅

Average Mass

507.6710 Da

Monoisotopic Mass

507.29847 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12\C=C(C)/C[C@@H](C)C[C@@H](OC)[C@]1([H])[C@@]1([H])[C@H](O)C(=C)[C@@H](C)[C@@]3([H])[C@H](CC4=CC=CC=C4)NC(=O)[C@@]13[C@@H]2OC(C)=O

InChI Identifier

InChI=1S/C31H41NO5/c1-16-12-17(2)14-24(36-6)25-22(13-16)29(37-20(5)33)31-26(18(3)19(4)28(34)27(25)31)23(32-30(31)35)15-21-10-8-7-9-11-21/h7-11,13,17-18,22-29,34H,4,12,14-15H2,1-3,5-6H3,(H,32,35)/b16-13-/t17-,18-,22+,23+,24-,25-,26+,27+,28-,29-,31-/m1/s1

InChI Key

WAXYVIQPRPNVGX-GTONWEAYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-12-23	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-12-23	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-12-23	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 151 MHz, CDCl3, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-12-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600.08 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.92 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

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

Not Available

References

General References

Not Available

Showing NP-Card for Cytochalasin H2 (NP0331345)

MOL for NP0331345 (Cytochalasin H2)

3D MOL for NP0331345 (Cytochalasin H2)

3D SDF for NP0331345 (Cytochalasin H2)

3D-SDF for NP0331345 (Cytochalasin H2)

PDB for NP0331345 (Cytochalasin H2)

3D PDB for NP0331345 (Cytochalasin H2)

SMILES for NP0331345 (Cytochalasin H2)

INCHI for NP0331345 (Cytochalasin H2)

Structure for NP0331345 (Cytochalasin H2)

3D Structure for NP0331345 (Cytochalasin H2)