NP-MRD: Showing NP-Card for 8-{[(2e)-4-{4,5-dihydroxy-5-[(2e)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl}-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}octanimidic acid (NP0198542)

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Record Information

Version

2.0

Created at

2022-09-04 17:00:46 UTC

Updated at

2022-09-04 17:00:46 UTC

NP-MRD ID

NP0198542

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-{[(2e)-4-{4,5-dihydroxy-5-[(2e)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl}-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}octanimidic acid

Description

Thiomarinol G, also known as TMG CPD, belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group. Thiomarinol G is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on thiomarinol G.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042219002D          

 42 44  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309042219002D          

 42 44  0  0  0  0            999 V2000
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   14.3659    4.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5374    5.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9179    4.0859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5054    3.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5917    2.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8380    2.2154    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2860    2.8285    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6985    3.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241    5.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096    6.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952    5.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1807    6.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662    5.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1807    6.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682    6.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985    7.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861    7.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039    8.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086    8.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389    8.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2907    9.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1032    9.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396   10.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952    7.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096    6.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 17 25  2  0  0  0  0
 21 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 31 41  1  0  0  0  0
 41 42  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0198542

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)C(C)\C=C\CC1(O)COC(C\C(C)=C\C(=O)OCCCCCCCC(O)=NC2=C3SSC=C3N=C2O)CC1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H44N2O8S2/c1-19(14-22-16-24(34)30(38,18-40-22)12-9-10-20(2)21(3)33)15-26(36)39-13-8-6-4-5-7-11-25(35)32-27-28-23(17-41-42-28)31-29(27)37/h9-10,15,17,20-22,24,33-34,38H,4-8,11-14,16,18H2,1-3H3,(H,31,37)(H,32,35)/b10-9+,19-15+

> <INCHI_KEY>
FCMYPMGTCIMUMZ-DJKNXTBSSA-N

> <FORMULA>
C30H44N2O8S2

> <MOLECULAR_WEIGHT>
624.81

> <EXACT_MASS>
624.253908733

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
68.75628522850451

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-{[(2E)-4-{4,5-dihydroxy-5-[(2E)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl}-3-methylbut-2-enoyl]oxy}-N-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}octanimidic acid

> <JCHEM_LOGP>
5.6023000000000005

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.871983712652276

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.708076110438545

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2806081832198388

> <JCHEM_POLAR_SURFACE_AREA>
161.92999999999998

> <JCHEM_REFRACTIVITY>
165.8402

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
8-{[(2E)-4-{4,5-dihydroxy-5-[(2E)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl}-3-methylbut-2-enoyl]oxy}-N-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}octanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       9.405  12.765   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.405  11.225   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.739  10.455   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.073  11.225   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.073  12.765   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      13.406  10.455   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.740  11.225   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.074  10.455   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.407  11.225   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.741  10.455   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.075  11.225   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.408  10.455   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.742  11.225   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.076  10.455   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      25.410  11.225   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      24.076   8.915   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      25.410   8.145   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.816   8.772   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      27.137  10.278   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      27.847   7.627   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      27.077   6.293   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      27.238   4.762   0.000  0.00  0.00           C+0
HETATM   23  S   UNK     0      25.831   4.135   0.000  0.00  0.00           S+0
HETATM   24  S   UNK     0      24.800   5.280   0.000  0.00  0.00           S+0
HETATM   25  C   UNK     0      25.570   6.614   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.072  10.455   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.738  11.225   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.404  10.455   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.071  11.225   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.737  10.455   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.071  12.765   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.554  12.498   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.544  14.212   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.027  14.480   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.501  15.927   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.016  16.194   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.006  15.015   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.543  17.641   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.059  17.909   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.447  18.821   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.404  13.535   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.738  12.765   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   17   21                                                  
CONECT   26    2   27                                                       
CONECT   27   26   28   42                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33   41                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   31   42                                                       
CONECT   42   41   27                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

View in JSmol

Synonyms

Value	Source
TMG CPD	MeSH

Chemical Formula

C₃₀H₄₄N₂O₈S₂

Average Mass

624.8100 Da

Monoisotopic Mass

624.25391 Da

IUPAC Name

8-{[(2E)-4-{4,5-dihydroxy-5-[(2E)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl}-3-methylbut-2-enoyl]oxy}-N-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}octanimidic acid

Traditional Name

8-{[(2E)-4-{4,5-dihydroxy-5-[(2E)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl}-3-methylbut-2-enoyl]oxy}-N-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}octanimidic acid

CAS Registry Number

Not Available

SMILES

CC(O)C(C)\C=C\CC1(O)COC(C\C(C)=C\C(=O)OCCCCCCCC(O)=NC2=C3SSC=C3N=C2O)CC1O

InChI Identifier

InChI=1S/C30H44N2O8S2/c1-19(14-22-16-24(34)30(38,18-40-22)12-9-10-20(2)21(3)33)15-26(36)39-13-8-6-4-5-7-11-25(35)32-27-28-23(17-41-42-28)31-29(27)37/h9-10,15,17,20-22,24,33-34,38H,4-8,11-14,16,18H2,1-3H3,(H,31,37)(H,32,35)/b10-9+,19-15+

InChI Key

FCMYPMGTCIMUMZ-DJKNXTBSSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

N-arylamides

Direct Parent

N-arylamides

Alternative Parents

Substituents

N-arylamide
Fatty acid ester
Fatty amide
Oxane
Substituted pyrrole
Fatty acyl
Pyrrole
Heteroaromatic compound
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Dithiole
1,2-dithiole
Carboxamide group
Carboxylic acid ester
Lactam
Secondary alcohol
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

lactam (CHEBI:66226 )
organosulfur heterocyclic compound (CHEBI:66226 )
triol (CHEBI:66226 )
cyclic ether (CHEBI:66226 )
enoate ester (CHEBI:66226 )

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	5.6	ChemAxon
pKa (Strongest Acidic)	4.71	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	161.93 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	165.84 m³·mol⁻¹	ChemAxon
Polarizability	68.76 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016342

Chemspider ID

8945544

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10770229

PDB ID

Not Available

ChEBI ID

66226

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-{[(2e)-4-{4,5-dihydroxy-5-[(2e)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl}-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}octanimidic acid (NP0198542)

MOL for NP0198542 (8-{[(2e)-4-{4,5-dihydroxy-5-[(2e)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl}-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}octanimidic acid)

3D MOL for NP0198542 (8-{[(2e)-4-{4,5-dihydroxy-5-[(2e)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl}-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}octanimidic acid)

3D SDF for NP0198542 (8-{[(2e)-4-{4,5-dihydroxy-5-[(2e)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl}-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}octanimidic acid)

3D-SDF for NP0198542 (8-{[(2e)-4-{4,5-dihydroxy-5-[(2e)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl}-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}octanimidic acid)

PDB for NP0198542 (8-{[(2e)-4-{4,5-dihydroxy-5-[(2e)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl}-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}octanimidic acid)

3D PDB for NP0198542 (8-{[(2e)-4-{4,5-dihydroxy-5-[(2e)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl}-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}octanimidic acid)

SMILES for NP0198542 (8-{[(2e)-4-{4,5-dihydroxy-5-[(2e)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl}-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}octanimidic acid)

INCHI for NP0198542 (8-{[(2e)-4-{4,5-dihydroxy-5-[(2e)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl}-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}octanimidic acid)

Structure for NP0198542 (8-{[(2e)-4-{4,5-dihydroxy-5-[(2e)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl}-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}octanimidic acid)

3D Structure for NP0198542 (8-{[(2e)-4-{4,5-dihydroxy-5-[(2e)-5-hydroxy-4-methylhex-2-en-1-yl]oxan-2-yl}-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}octanimidic acid)