NP-MRD: Showing NP-Card for Trichoguizaibol K (NP0333503)

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Record Information

Version

2.0

Created at

2024-06-25 10:54:16 UTC

Updated at

2024-09-03 04:22:43 UTC

NP-MRD ID

NP0333503

Natural Product DOI

https://doi.org/10.57994/2957

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trichoguizaibol K

Description

Based on a literature review very few articles have been published on Trichoguizaibol K.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03092313292D          

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M  END


  Mrv2104 03092313292D          

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M  END
> <DATABASE_ID>
NP0333503

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)(NC(=O)[C@@H](CCC(N)=O)NC(=O)C(C)(CC)NC(=O)C(C)(CC)NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)C(C)(C)NC(C)=O)C(=O)N[C@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](COC(C)=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C84H146N20O23/c1-29-82(26,100-63(114)51(35-37-58(86)109)92-73(124)83(27,30-2)103-74(125)84(28,31-3)99-60(111)46(10)87-62(113)54(41-105)94-68(119)76(14,15)95-48(12)106)72(123)93-53(40-44(6)7)65(116)97-77(16,17)67(118)88-47(11)59(110)96-79(20,21)71(122)102-81(24,25)75(126)104-38-32-33-56(104)66(117)89-52(39-43(4)5)64(115)98-80(22,23)70(121)101-78(18,19)69(120)91-50(34-36-57(85)108)61(112)90-55(45(8)9)42-127-49(13)107/h43-47,50-56,105H,29-42H2,1-28H3,(H2,85,108)(H2,86,109)(H,87,113)(H,88,118)(H,89,117)(H,90,112)(H,91,120)(H,92,124)(H,93,123)(H,94,119)(H,95,106)(H,96,110)(H,97,116)(H,98,115)(H,99,111)(H,100,114)(H,101,121)(H,102,122)(H,103,125)/t46-,47+,50-,51+,52+,53+,54+,55-,56-,82?,83?,84?/m0/s1

> <INCHI_KEY>
IRLYMAYFAGAXDY-SKPFMMRXSA-N

> <FORMULA>
C84H146N20O23

> <MOLECULAR_WEIGHT>
1804.209

> <EXACT_MASS>
1803.086971041

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
273

> <JCHEM_AVERAGE_POLARIZABILITY>
191.24858670383531

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S)-4-carbamoyl-2-(2-{2-[(2R)-2-{[(2S)-1-(2-{2-[(2R)-2-{2-[(2R)-2-{2-[(2R)-4-carbamoyl-2-(2-{2-[(2S)-2-[(2R)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]propanamido]-2-methylbutanamido}-2-methylbutanamido)butanamido]-2-methylbutanamido}-4-methylpentanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanamido)butanamido]-3-methylbutyl acetate

> <JCHEM_LOGP>
-3.9960921273333265

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.730260488315961

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.35216671862763

> <JCHEM_POLAR_SURFACE_AREA>
647.7200000000003

> <JCHEM_REFRACTIVITY>
460.0735000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
52

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S)-4-carbamoyl-2-(2-{2-[(2R)-2-{[(2S)-1-(2-{2-[(2R)-2-{2-[(2R)-2-{2-[(2R)-4-carbamoyl-2-(2-{2-[(2S)-2-[(2R)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]propanamido]-2-methylbutanamido}-2-methylbutanamido)butanamido]-2-methylbutanamido}-4-methylpentanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanamido)butanamido]-3-methylbutyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAR-23         0                                  
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HETATM    3  C   UNK     0      23.925 -24.240   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      24.479 -26.849   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      22.973 -27.169   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.653 -25.663   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.293 -28.676   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.467 -27.490   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      20.991 -28.954   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      19.485 -29.274   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.454 -28.130   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      18.930 -26.665   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      19.009 -30.739   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      17.502 -31.059   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      17.026 -32.524   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.057 -33.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.520 -32.844   0.000  0.00  0.00           C+0
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HETATM   20  C   UNK     0      13.218 -33.123   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.858 -36.135   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.714 -37.166   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.032 -34.949   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      11.556 -36.414   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      10.049 -36.734   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.729 -35.228   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.369 -38.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.225 -39.271   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.543 -37.054   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       8.067 -38.519   0.000  0.00  0.00           N+0
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HETATM   42  C   UNK     0       2.367 -35.640   0.000  0.00  0.00           C+0
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HETATM   51  N   UNK     0       0.854 -30.508   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0       1.330 -29.043   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.794 -29.519   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.135 -28.567   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.806 -27.578   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0       0.775 -26.434   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0       1.251 -24.969   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.757 -24.649   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.221 -23.825   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0       0.696 -22.360   0.000  0.00  0.00           N+0
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HETATM   80  C   UNK     0     -11.079  -8.273   0.000  0.00  0.00           C+0
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HETATM   83  C   UNK     0     -12.055  -6.169   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0     -14.723  -7.709   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0     -14.159  -5.605   0.000  0.00  0.00           C+0
HETATM   86  N   UNK     0     -15.699  -5.605   0.000  0.00  0.00           N+0
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HETATM   89  N   UNK     0     -18.779  -2.938   0.000  0.00  0.00           N+0
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HETATM   92  C   UNK     0     -22.629  -4.272   0.000  0.00  0.00           C+0
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HETATM   94  C   UNK     0     -21.089  -1.604   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0     -22.629  -1.604   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0     -23.399  -0.270   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0     -24.939  -0.270   0.000  0.00  0.00           C+0
HETATM   98  O   UNK     0     -22.629   1.063   0.000  0.00  0.00           O+0
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HETATM  102  C   UNK     0     -13.389  -1.604   0.000  0.00  0.00           C+0
HETATM  103  N   UNK     0     -14.159  -0.270   0.000  0.00  0.00           N+0
HETATM  104  O   UNK     0     -11.849  -1.604   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0     -13.389  -4.272   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0     -10.309  -6.939   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      -7.229  -9.606   0.000  0.00  0.00           O+0
HETATM  108  C   UNK     0      -7.999 -13.607   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      -7.229 -14.941   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      -5.689 -14.941   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0      -7.999 -16.275   0.000  0.00  0.00           C+0
HETATM  112  O   UNK     0      -4.758 -15.139   0.000  0.00  0.00           O+0
HETATM  113  C   UNK     0      -2.474 -12.361   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0      -1.009 -12.837   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0      -1.009 -14.377   0.000  0.00  0.00           C+0
HETATM  116  O   UNK     0      -4.456 -16.638   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0      -2.871 -20.391   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0      -1.286 -24.145   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0       3.312 -27.258   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0       3.391 -31.332   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0       4.421 -32.476   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0       4.024 -38.015   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0       7.512 -35.910   0.000  0.00  0.00           O+0
HETATM  124  O   UNK     0      11.001 -33.805   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0      14.490 -31.700   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0      20.039 -31.883   0.000  0.00  0.00           O+0
HETATM  127  O   UNK     0      20.436 -26.345   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9  127                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14  126                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18  125                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21   23                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23   19   24  124                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27   29                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29   25   30  123                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   31   38  122                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41   43                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41                                                            
CONECT   43   39   44  121                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   45   51  120                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54   55                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   52   56  119                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60  118                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   63   64                                             
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   61   65  117                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   68   69                                             
CONECT   67   66                                                            
CONECT   68   66                                                            
CONECT   69   66   70  116                                                  
CONECT   70   69   71  115                                                  
CONECT   71   70   72  113                                                  
CONECT   72   71   73  112                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75  108                                                  
CONECT   75   74   76  107                                                  
CONECT   76   75   77                                                       
CONECT   77   76   78   79   80                                             
CONECT   78   77                                                            
CONECT   79   77                                                            
CONECT   80   77   81  106                                                  
CONECT   81   80   82                                                       
CONECT   82   81   83   84   85                                             
CONECT   83   82                                                            
CONECT   84   82                                                            
CONECT   85   82   86  105                                                  
CONECT   86   85   87                                                       
CONECT   87   86   88  100                                                  
CONECT   88   87   89   99                                                  
CONECT   89   88   90                                                       
CONECT   90   89   91   94                                                  
CONECT   91   90   92   93                                                  
CONECT   92   91                                                            
CONECT   93   91                                                            
CONECT   94   90   95                                                       
CONECT   95   94   96                                                       
CONECT   96   95   97   98                                                  
CONECT   97   96                                                            
CONECT   98   96                                                            
CONECT   99   88                                                            
CONECT  100   87  101                                                       
CONECT  101  100  102                                                       
CONECT  102  101  103  104                                                  
CONECT  103  102                                                            
CONECT  104  102                                                            
CONECT  105   85                                                            
CONECT  106   80                                                            
CONECT  107   75                                                            
CONECT  108   74  109                                                       
CONECT  109  108  110  111                                                  
CONECT  110  109                                                            
CONECT  111  109                                                            
CONECT  112   72                                                            
CONECT  113   71  114                                                       
CONECT  114  113  115                                                       
CONECT  115  114   70                                                       
CONECT  116   69                                                            
CONECT  117   64                                                            
CONECT  118   59                                                            
CONECT  119   55                                                            
CONECT  120   50                                                            
CONECT  121   43                                                            
CONECT  122   37                                                            
CONECT  123   29                                                            
CONECT  124   23                                                            
CONECT  125   17                                                            
CONECT  126   13                                                            
CONECT  127    8                                                            
MASTER        0    0    0    0    0    0    0    0  127    0  254    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₈₄H₁₄₆N₂₀O₂₃

Average Mass

1804.2090 Da

Monoisotopic Mass

1803.08697 Da

IUPAC Name

(2R)-2-[(2S)-4-carbamoyl-2-(2-{2-[(2R)-2-{[(2S)-1-(2-{2-[(2R)-2-{2-[(2R)-2-{2-[(2R)-4-carbamoyl-2-(2-{2-[(2S)-2-[(2R)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]propanamido]-2-methylbutanamido}-2-methylbutanamido)butanamido]-2-methylbutanamido}-4-methylpentanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-4-methylpentanamido]-2-methylpropanamido}-2-methylpropanamido)butanamido]-3-methylbutyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)(NC(=O)[C@@H](CCC(N)=O)NC(=O)C(C)(CC)NC(=O)C(C)(CC)NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)C(C)(C)NC(C)=O)C(=O)N[C@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](COC(C)=O)C(C)C

InChI Identifier

InChI=1S/C84H146N20O23/c1-29-82(26,100-63(114)51(35-37-58(86)109)92-73(124)83(27,30-2)103-74(125)84(28,31-3)99-60(111)46(10)87-62(113)54(41-105)94-68(119)76(14,15)95-48(12)106)72(123)93-53(40-44(6)7)65(116)97-77(16,17)67(118)88-47(11)59(110)96-79(20,21)71(122)102-81(24,25)75(126)104-38-32-33-56(104)66(117)89-52(39-43(4)5)64(115)98-80(22,23)70(121)101-78(18,19)69(120)91-50(34-36-57(85)108)61(112)90-55(45(8)9)42-127-49(13)107/h43-47,50-56,105H,29-42H2,1-28H3,(H2,85,108)(H2,86,109)(H,87,113)(H,88,118)(H,89,117)(H,90,112)(H,91,120)(H,92,124)(H,93,123)(H,94,119)(H,95,106)(H,96,110)(H,97,116)(H,98,115)(H,99,111)(H,100,114)(H,101,121)(H,102,122)(H,103,125)/t46-,47+,50-,51+,52+,53+,54+,55-,56-,82?,83?,84?/m0/s1

InChI Key

IRLYMAYFAGAXDY-SKPFMMRXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 900 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 900 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 900 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 900 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 900 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
guizhouense		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
logP	-4	ChemAxon
pKa (Strongest Acidic)	11.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	20	ChemAxon
Polar Surface Area	647.72 Å²	ChemAxon
Rotatable Bond Count	52	ChemAxon
Refractivity	460.07 m³·mol⁻¹	ChemAxon
Polarizability	191.25 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Trichoguizaibol K (NP0333503)

MOL for NP0333503 (Trichoguizaibol K)

3D MOL for NP0333503 (Trichoguizaibol K)

3D SDF for NP0333503 (Trichoguizaibol K)

3D-SDF for NP0333503 (Trichoguizaibol K)

PDB for NP0333503 (Trichoguizaibol K)

3D PDB for NP0333503 (Trichoguizaibol K)

SMILES for NP0333503 (Trichoguizaibol K)

INCHI for NP0333503 (Trichoguizaibol K)

Structure for NP0333503 (Trichoguizaibol K)

3D Structure for NP0333503 (Trichoguizaibol K)