NP-MRD: Showing NP-Card for 8-{[(2e,4r)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[(2e,4r,5s)-5-hydroxy-4-methylhept-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}octanimidic acid (NP0197240)

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Record Information

Version

2.0

Created at

2022-09-04 15:27:49 UTC

Updated at

2022-09-04 15:27:49 UTC

NP-MRD ID

NP0197240

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Thiomarinol D, also known as TMD 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 D 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 D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042217272D          

 44 46  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309042217272D          

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    6.2548   -3.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2548   -2.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9693   -1.9107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9693   -1.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6838   -0.6732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3982   -1.0857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1127   -0.6732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8272   -1.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1127    0.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3982    0.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8272    0.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8272    1.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1127    1.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5416    1.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2561    1.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9706    1.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6851    1.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3995    1.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1140    1.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8285    1.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5429    1.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2574    1.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2574    2.6268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9719    1.3893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6864    1.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7726    2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1595    3.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5796    2.7938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9921    2.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7457    1.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6595    0.9233    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.8525    0.7518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4400    1.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3982   -1.9107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1127   -2.3232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6838   -2.3232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6838   -3.1482    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
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  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  1  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  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
 25 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  2  0  0  0  0
 31 32  1  4  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 32 40  2  0  0  0  0
 36 40  1  0  0  0  0
 13 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 10 43  1  0  0  0  0
 43 44  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0197240

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H]([C@H](O)C(\C)=C\C(=O)OCCCCCCCC(O)=NC2=C3SSC=C3N=C2O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H46N2O9S2/c1-4-22(34)18(2)11-10-12-20-16-42-29(28(39)27(20)38)26(37)19(3)15-24(36)41-14-9-7-5-6-8-13-23(35)33-25-30-21(17-43-44-30)32-31(25)40/h10-11,15,17-18,20,22,26-29,34,37-39H,4-9,12-14,16H2,1-3H3,(H,32,40)(H,33,35)/b11-10+,19-15+/t18-,20+,22+,26-,27-,28-,29+/m1/s1

> <INCHI_KEY>
WJDAODOGPRMXNX-ZFNRTSIQSA-N

> <FORMULA>
C31H46N2O9S2

> <MOLECULAR_WEIGHT>
654.83

> <EXACT_MASS>
654.264473417

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
71.59066507484937

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
5.4987999999999975

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.871983283351646

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7080763701886506

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0807761638509499

> <JCHEM_POLAR_SURFACE_AREA>
182.15999999999997

> <JCHEM_REFRACTIVITY>
171.4269

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
8-{[(2E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhept-2-en-1-yl]oxan-2-yl]-4-hydroxy-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       7.675 -11.267   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.008 -10.497   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.008  -8.957   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.675  -8.187   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.342  -8.187   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.676  -8.957   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.342  -6.647   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.676  -5.877   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.676  -4.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.009  -3.567   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.009  -2.027   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      14.343  -1.257   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      15.677  -2.027   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.010  -1.257   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      18.344  -2.027   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      17.010   0.283   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.677   1.053   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.344   1.053   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.344   2.593   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      17.010   3.363   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      19.678   3.363   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      21.011   2.593   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.345   3.363   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.679   2.593   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.012   3.363   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.346   2.593   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.680   3.363   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.013   2.593   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.347   3.363   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      30.347   4.903   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      31.681   2.593   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      33.015   3.363   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.176   4.895   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      32.031   5.925   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      34.682   5.215   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      35.452   3.881   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      36.859   3.255   0.000  0.00  0.00           C+0
HETATM   38  S   UNK     0      36.698   1.724   0.000  0.00  0.00           S+0
HETATM   39  S   UNK     0      35.191   1.403   0.000  0.00  0.00           S+0
HETATM   40  C   UNK     0      34.421   2.737   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.677  -3.567   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      17.010  -4.337   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      14.343  -4.337   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      14.343  -5.877   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   43                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   41                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   40                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   40                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   32   36                                                  
CONECT   41   13   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   10   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Value	Source
TMD CPD	MeSH

Chemical Formula

C₃₁H₄₆N₂O₉S₂

Average Mass

654.8300 Da

Monoisotopic Mass

654.26447 Da

IUPAC Name

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

Traditional Name

8-{[(2E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2E,4R,5S)-5-hydroxy-4-methylhept-2-en-1-yl]oxan-2-yl]-4-hydroxy-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[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H]([C@H](O)C(\C)=C\C(=O)OCCCCCCCC(O)=NC2=C3SSC=C3N=C2O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C31H46N2O9S2/c1-4-22(34)18(2)11-10-12-20-16-42-29(28(39)27(20)38)26(37)19(3)15-24(36)41-14-9-7-5-6-8-13-23(35)33-25-30-21(17-43-44-30)32-31(25)40/h10-11,15,17-18,20,22,26-29,34,37-39H,4-9,12-14,16H2,1-3H3,(H,32,40)(H,33,35)/b11-10+,19-15+/t18-,20+,22+,26-,27-,28-,29+/m1/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

lactam (CHEBI:66223 )
organosulfur heterocyclic compound (CHEBI:66223 )
enoate ester (CHEBI:66223 )

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	5.5	ChemAxon
pKa (Strongest Acidic)	4.71	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	182.16 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	171.43 m³·mol⁻¹	ChemAxon
Polarizability	71.59 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

C00016339

Chemspider ID

30785526

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

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METLIN ID

Not Available

PubChem Compound

70697771

PDB ID

Not Available

ChEBI ID

66223

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-{[(2e,4r)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[(2e,4r,5s)-5-hydroxy-4-methylhept-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}octanimidic acid (NP0197240)

MOL for NP0197240 (8-{[(2e,4r)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[(2e,4r,5s)-5-hydroxy-4-methylhept-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}octanimidic acid)

3D MOL for NP0197240 (8-{[(2e,4r)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[(2e,4r,5s)-5-hydroxy-4-methylhept-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}octanimidic acid)

3D SDF for NP0197240 (8-{[(2e,4r)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[(2e,4r,5s)-5-hydroxy-4-methylhept-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}octanimidic acid)

3D-SDF for NP0197240 (8-{[(2e,4r)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[(2e,4r,5s)-5-hydroxy-4-methylhept-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}octanimidic acid)

PDB for NP0197240 (8-{[(2e,4r)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[(2e,4r,5s)-5-hydroxy-4-methylhept-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}octanimidic acid)

3D PDB for NP0197240 (8-{[(2e,4r)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[(2e,4r,5s)-5-hydroxy-4-methylhept-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}octanimidic acid)

SMILES for NP0197240 (8-{[(2e,4r)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[(2e,4r,5s)-5-hydroxy-4-methylhept-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}octanimidic acid)

INCHI for NP0197240 (8-{[(2e,4r)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[(2e,4r,5s)-5-hydroxy-4-methylhept-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}octanimidic acid)

Structure for NP0197240 (8-{[(2e,4r)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[(2e,4r,5s)-5-hydroxy-4-methylhept-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}octanimidic acid)

3D Structure for NP0197240 (8-{[(2e,4r)-4-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[(2e,4r,5s)-5-hydroxy-4-methylhept-2-en-1-yl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoyl]oxy}-n-{5-hydroxy-[1,2]dithiolo[4,3-b]pyrrol-6-yl}octanimidic acid)