NP-MRD: Showing NP-Card for Cipacinerasin D (NP0331264)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-12-22 05:07:19 UTC

Updated at

2024-09-03 04:15:08 UTC

NP-MRD ID

NP0331264

Natural Product DOI

https://doi.org/10.57994/0162

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cipacinerasin D

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312222206072D          

 45 49  0  0  1  0            999 V2000
    4.8794   -0.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -0.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9937   -1.4713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4899   -2.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3088   -2.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315   -1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8050   -2.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748   -1.5714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8521   -2.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483   -2.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672   -2.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256   -3.7491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081   -1.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202   -0.0529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1430    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9619    0.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2846    1.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1035    1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4580    0.1474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014   -0.1530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6786   -0.9123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4975   -0.8122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8323   -1.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912   -0.6225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7916   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749   -1.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376   -0.2092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9107    0.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277    0.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894    1.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960    1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675    1.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533   -2.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733    0.0022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0554    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437    0.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4336    1.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029    0.7178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4707    0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209   -0.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099    1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3621    0.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    0.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240    1.2579    0.0000 O   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
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 29 33  1  0  0  0  0
 26 34  2  0  0  0  0
 24 35  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 24 40  1  1  0  0  0
 40 41  2  0  0  0  0
 39 42  1  1  0  0  0
 20 43  1  1  0  0  0
 20 44  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  2  0  0  0  0
M  END


  Mrv1652312222206072D          

 45 49  0  0  1  0            999 V2000
    4.8794   -0.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -0.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9937   -1.4713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4899   -2.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3088   -2.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315   -1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8050   -2.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748   -1.5714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8521   -2.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483   -2.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672   -2.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256   -3.7491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081   -1.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202   -0.0529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1430    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9619    0.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2846    1.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1035    1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4580    0.1474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014   -0.1530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6786   -0.9123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4975   -0.8122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8323   -1.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912   -0.6225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7916   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749   -1.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376   -0.2092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9107    0.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277    0.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894    1.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960    1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675    1.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533   -2.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733    0.0022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0554    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437    0.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4336    1.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029    0.7178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4707    0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209   -0.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099    1.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3621    0.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    0.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240    1.2579    0.0000 O   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
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 29 33  1  0  0  0  0
 26 34  2  0  0  0  0
 24 35  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 24 40  1  1  0  0  0
 40 41  2  0  0  0  0
 39 42  1  1  0  0  0
 20 43  1  1  0  0  0
 20 44  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331264

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12O[C@]34CC(=O)O[C@@H](C5=COC=C5)[C@]3(C)[C@@H](O)[C@@](O)(C4=C)C(=O)[C@]1(C)[C@@H](CC(=O)OC)C(C)(C)[C@H](OC(C)=O)[C@@H]2OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H38O13/c1-14-30-12-20(35)43-22(17-9-10-40-13-17)29(30,7)26(37)31(14,38)25(36)28(6)18(11-19(34)39-8)27(4,5)23(42-16(3)33)21(24(28)44-30)41-15(2)32/h9-10,13,18,21-24,26,37-38H,1,11-12H2,2-8H3/t18-,21-,22-,23+,24-,26+,28+,29+,30-,31+/m0/s1

> <INCHI_KEY>
RKICHOYIUFLXJF-UCEQULJESA-N

> <FORMULA>
C31H38O13

> <MOLECULAR_WEIGHT>
618.632

> <EXACT_MASS>
618.231241284

$$$$

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       9.108  -0.203   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.057  -1.329   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.455  -2.746   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.381  -3.977   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.910  -3.790   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.512  -2.372   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.836  -5.020   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.926  -2.933   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.324  -4.351   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.250  -5.581   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.779  -5.394   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.648  -6.998   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.349  -2.168   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.131  -0.099   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.734   1.319   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.262   1.506   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.865   2.923   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.393   3.110   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.188   0.275   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.603  -0.286   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.000  -1.703   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0       6.529  -1.516   0.000  0.00  0.00           H+0
HETATM   23  O   UNK     0       3.420  -2.080   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.037  -1.162   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.478  -2.655   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.024  -3.017   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.073  -1.876   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.630  -0.391   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.700   0.717   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.225   0.503   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.900   1.887   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.792   2.957   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.433   2.234   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.473  -4.490   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.883   0.004   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.103   1.186   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.575   1.493   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.809   2.829   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.179   1.340   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.745   0.012   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.146  -0.629   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.378   2.867   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.276   1.099   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.781   1.073   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.645   2.348   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13   14                                             
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    3    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    2                                                            
CONECT   14    2   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16                                                            
CONECT   20   14   21   43   44                                             
CONECT   21   20    8   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   35   40                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   29                                                       
CONECT   34   26                                                            
CONECT   35   24   28   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   42   44                                             
CONECT   40   39   24   41                                                  
CONECT   41   40                                                            
CONECT   42   39                                                            
CONECT   43   20                                                            
CONECT   44   20   39   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₈O₁₃

Average Mass

618.6320 Da

Monoisotopic Mass

618.23124 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12O[C@]34CC(=O)O[C@@H](C5=COC=C5)[C@]3(C)[C@@H](O)[C@@](O)(C4=C)C(=O)[C@]1(C)[C@@H](CC(=O)OC)C(C)(C)[C@H](OC(C)=O)[C@@H]2OC(C)=O

InChI Identifier

InChI=1S/C31H38O13/c1-14-30-12-20(35)43-22(17-9-10-40-13-17)29(30,7)26(37)31(14,38)25(36)28(6)18(11-19(34)39-8)27(4,5)23(42-16(3)33)21(24(28)44-30)41-15(2)32/h9-10,13,18,21-24,26,37-38H,1,11-12H2,2-8H3/t18-,21-,22-,23+,24-,26+,28+,29+,30-,31+/m0/s1

InChI Key

RKICHOYIUFLXJF-UCEQULJESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	wdpan@163.com	Not Available	Not Available	2022-12-22	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	wdpan@163.com	Not Available	Not Available	2022-12-22	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	wdpan@163.com	Not Available	Not Available	2022-12-22	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	wdpan@163.com	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	wdpan@163.com	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	wdpan@163.com	Not Available	Not Available	2022-12-22	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

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 Cipacinerasin D (NP0331264)

MOL for NP0331264 (Cipacinerasin D)

3D MOL for NP0331264 (Cipacinerasin D)

3D SDF for NP0331264 (Cipacinerasin D)

3D-SDF for NP0331264 (Cipacinerasin D)

PDB for NP0331264 (Cipacinerasin D)

3D PDB for NP0331264 (Cipacinerasin D)

SMILES for NP0331264 (Cipacinerasin D)

INCHI for NP0331264 (Cipacinerasin D)

Structure for NP0331264 (Cipacinerasin D)

3D Structure for NP0331264 (Cipacinerasin D)