NP-MRD: Showing NP-Card for Didehydrobisdethiobis(methylthio)gliotoxin (NP0076441)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 21:36:18 UTC

Updated at

2022-04-28 21:36:18 UTC

NP-MRD ID

NP0076441

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Didehydrobisdethiobis(methylthio)gliotoxin

Description

CHEMBL1088849 belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. Didehydrobisdethiobis(methylthio)gliotoxin is found in Aspergillus fumigatus, Aspergillus sydowi PFW1-13 and Talaromyces sp. LGT-2. Based on a literature review very few articles have been published on CHEMBL1088849.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 41 43  0  0  0  0  0  0  0  0999 V2000
   -3.4526   -0.4029    2.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7317    0.6883    0.9023 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077   -0.1987   -0.4104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8281   -1.1038   -1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3953   -2.1048   -0.4022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   -0.9438    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7820   -2.1395    0.4903 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070   -0.3784    0.0713 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251   -0.9269    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224   -2.2154    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484   -3.2784    0.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688   -2.4762   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6464   -1.4358   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1508   -0.1371   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114    0.1261   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997    1.4255   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6714    1.0874    0.1613 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1853    1.5187    1.8515 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087    3.2806    2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570    1.5899   -0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    2.7287   -1.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591    0.8219   -1.3211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9617    0.9815   -2.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5102   -0.0547    2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3622   -1.4342    1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9531   -0.2179    3.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354   -1.6038   -2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794   -0.5343   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861   -2.1108   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8926   -4.2250    0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691   -3.5034   -0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7134   -1.6342   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553    0.7038   -0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5493    2.0323    0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656    2.0035   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704    3.8846    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9035    3.4647    3.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087    3.5753    2.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    0.0335   -3.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3777    1.7489   -3.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960    1.3647   -2.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 17 18  1  1
 17 16  1  0
 16 15  1  0
 15 14  2  0
 14 13  1  0
 13 12  2  0
 12 10  1  0
 10 11  1  0
 10  9  2  0
  9  8  1  0
  8  6  1  0
  6  7  2  0
  6  3  1  0
  3  4  1  0
  4  5  1  0
  3  2  1  1
  2  1  1  0
  3 22  1  0
 22 23  1  0
 22 20  1  0
 20 21  2  0
  8 17  1  0
 20 17  1  0
  9 15  1  0
 19 36  1  0
 19 37  1  0
 19 38  1  0
 16 34  1  0
 16 35  1  0
 14 33  1  0
 13 32  1  0
 12 31  1  0
 11 30  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 23 39  1  0
 23 40  1  0
 23 41  1  0
M  END


  Mrv1652304282223362D          

 23 25  0  0  1  0            999 V2000
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046    1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371   -1.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563   -1.5742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128   -0.4828    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    0.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    1.8326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081    2.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435   -1.1567    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  6  0  0  0
 17 18  1  0  0  0  0
 12 19  1  1  0  0  0
 19 20  1  0  0  0  0
  8 21  1  1  0  0  0
 21 22  1  0  0  0  0
  3 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0076441

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CS[C@@]12CC3=CC=CC(O)=C3N1C(=O)[C@@](CO)(SC)N(C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N2O4S2/c1-16-12(20)14(22-2)7-9-5-4-6-10(19)11(9)17(14)13(21)15(16,8-18)23-3/h4-6,18-19H,7-8H2,1-3H3/t14-,15-/m1/s1

> <INCHI_KEY>
BUSZSWVUELPPBM-HUUCEWRRSA-N

> <FORMULA>
C15H18N2O4S2

> <MOLECULAR_WEIGHT>
354.44

> <EXACT_MASS>
354.070799416

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
35.179350573582965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,10aR)-6-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylsulfanyl)-1H,2H,3H,4H,10H,10aH-pyrazino[1,2-a]indole-1,4-dione

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
1.9228320893333337

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.187260010092146

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.52692255013006

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1542940724332347

> <JCHEM_POLAR_SURFACE_AREA>
81.08000000000001

> <JCHEM_REFRACTIVITY>
91.0026

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,10aR)-6-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylsulfanyl)-10H-pyrazino[1,2-a]indole-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       7.393   1.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.917  -0.374   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.410  -0.695   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.380   0.450   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.856   1.914   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.362   2.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.610   2.820   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.364   1.914   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.840   0.450   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.810  -0.695   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.285  -2.159   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.303  -0.374   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -0.173   1.090   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.858   2.235   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.382   3.699   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.679   1.410   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.069  -1.869   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.038  -2.938   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0      -1.144  -0.901   0.000  0.00  0.00           S+0
HETATM   20  C   UNK     0      -2.324   0.089   0.000  0.00  0.00           C+0
HETATM   21  S   UNK     0       2.044   3.421   0.000  0.00  0.00           S+0
HETATM   22  C   UNK     0       3.188   4.451   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.935  -2.159   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   14   21                                             
CONECT    9    8    4   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17   19                                             
CONECT   13   12   14   16                                                  
CONECT   14   13    8   15                                                  
CONECT   15   14                                                            
CONECT   16   13                                                            
CONECT   17   12   18                                                       
CONECT   18   17                                                            
CONECT   19   12   20                                                       
CONECT   20   19                                                            
CONECT   21    8   22                                                       
CONECT   22   21                                                            
CONECT   23    3                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₁₈N₂O₄S₂

Average Mass

354.4400 Da

Monoisotopic Mass

354.07080 Da

IUPAC Name

(3R,10aR)-6-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylsulfanyl)-1H,2H,3H,4H,10H,10aH-pyrazino[1,2-a]indole-1,4-dione

Traditional Name

(3R,10aR)-6-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylsulfanyl)-10H-pyrazino[1,2-a]indole-1,4-dione

CAS Registry Number

Not Available

SMILES

CS[C@@]12CC3=CC=CC(O)=C3N1C(=O)[C@@](CO)(SC)N(C)C2=O

InChI Identifier

InChI=1S/C15H18N2O4S2/c1-16-12(20)14(22-2)7-9-5-4-6-10(19)11(9)17(14)13(21)15(16,8-18)23-3/h4-6,18-19H,7-8H2,1-3H3/t14-,15-/m1/s1

InChI Key

BUSZSWVUELPPBM-HUUCEWRRSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus fumigatus	LOTUS Database	35616633
Aspergillus sydowi PFW1-13	Fungi	KNApSAcK
Talaromyces sp. LGT-2	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolecarboxylic acids and derivatives

Direct Parent

Indolecarboxylic acids and derivatives

Alternative Parents

Substituents

Indolecarboxylic acid derivative
Alpha-amino acid or derivatives
Thiodioxopiperazine
Dioxopiperazine
2,5-dioxopiperazine
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
N-methylpiperazine
N-alkylpiperazine
1,4-diazinane
Piperazine
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Hemithioaminal
Thioether
Dialkylthioether
Sulfenyl compound
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organosulfur compound
Organic oxide
Carbonyl group
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	0.16	ALOGPS
logP	1.92	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.53	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	81.08 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	91 m³·mol⁻¹	ChemAxon
Polarizability	35.18 Å³	ChemAxon
Number of Rings	3	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

24666966

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13989139

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Didehydrobisdethiobis(methylthio)gliotoxin (NP0076441)

MOL for NP0076441 (Didehydrobisdethiobis(methylthio)gliotoxin)

3D MOL for NP0076441 (Didehydrobisdethiobis(methylthio)gliotoxin)

3D SDF for NP0076441 (Didehydrobisdethiobis(methylthio)gliotoxin)

3D-SDF for NP0076441 (Didehydrobisdethiobis(methylthio)gliotoxin)

PDB for NP0076441 (Didehydrobisdethiobis(methylthio)gliotoxin)

3D PDB for NP0076441 (Didehydrobisdethiobis(methylthio)gliotoxin)

SMILES for NP0076441 (Didehydrobisdethiobis(methylthio)gliotoxin)

INCHI for NP0076441 (Didehydrobisdethiobis(methylthio)gliotoxin)

Structure for NP0076441 (Didehydrobisdethiobis(methylthio)gliotoxin)

3D Structure for NP0076441 (Didehydrobisdethiobis(methylthio)gliotoxin)