Showing metabocard for (9Z)-Nonadecenoyl-CoA (MMDBc0050834)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-05-16 20:07:53 UTC
Update Date2022-09-01 02:17:56 UTC
Metabolite IDMMDBc0050834
Metabolite Identification
Common Name(9Z)-Nonadecenoyl-CoA
Description5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole, also known as DS 201-341 or N-(5-chloro-2,1,3-benzothiadiazol-4-yl)guanidine, belongs to the class of organic compounds known as benzothiadiazoles. These are heterocyclic aromatic compounds containing a benzene ring fused to a thiadiazole ring. Thiadiazole is a five-membered aromatic heterocycle made up of one sulfur atom and two nitrogen atoms. 5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole is a strong basic compound (based on its pKa). It is used to treat the spasms, cramping, and tightness of muscles caused by medical problems such as multiple sclerosis, spastic diplegia, back pain, or certain other injuries to the spine or central nervous system. It is also prescribed off-label for migraine headaches, as a sleep aid, and as an anticonvulsant (Wikipedia). Tizanidine (trade names Zanaflex, Sirdalud) is a drug that is used as a muscle relaxant. 5-Chloro-4-(guanidino)-2,1,3-benzothiazdiazole is one of the two major metabolites of tizanidine. It is a centrally acting α2 adrenergic agonist.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb7090d410>

      
  Mrv1652308081919502D          

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M  END
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3D MOL for #<Metabolite:0x00007fdb7090d410>

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3D SDF for #<Metabolite:0x00007fdb7090d410>
      
  Mrv1652308081919502D          

 68 70  0  0  1  0            999 V2000
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 54 58  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 63  1  0  0  0  0
 63 66  1  0  0  0  0
 57 60  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0050834

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C40H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(49)68-24-23-42-30(48)21-22-43-38(52)35(51)40(2,3)26-61-67(58,59)64-66(56,57)60-25-29-34(63-65(53,54)55)33(50)39(62-29)47-28-46-32-36(41)44-27-45-37(32)47/h12-13,27-29,33-35,39,50-51H,4-11,14-26H2,1-3H3,(H,42,48)(H,43,52)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/b13-12-/t29-,33-,34-,35+,39-/m1/s1

> <INCHI_KEY>
MBAUFAVCBBRIGA-VPTDMFBPSA-N

> <FORMULA>
C40H70N7O17P3S

> <MOLECULAR_WEIGHT>
1046.01

> <EXACT_MASS>
1045.37617599

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
107.02537442505322

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9Z)-nonadec-9-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
1.5700937171853762

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207347761846

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
251.5675

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9Z)-nonadec-9-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fdb7090d410>
Download
PDB for #<Metabolite:0x00007fdb7090d410>
HEADER    PROTEIN                                 08-AUG-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-AUG-19         0                                  
HETATM    1  C   UNK     0      27.256  -6.383   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      26.010  -5.478   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      26.781  -7.848   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.764  -6.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.240  -7.848   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      27.685  -9.094   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.665 -13.926   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.051 -14.696   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      13.331 -14.696   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      11.997 -13.926   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.664 -14.696   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.384 -11.616   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.997 -12.386   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      13.384 -10.076   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      10.717 -10.076   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.050  -9.306   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.717  -7.766   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.614  -5.663   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.384  -6.996   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.154  -5.663   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.050  -7.766   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.717  -6.996   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      16.051  -6.996   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      19.131  -6.996   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      22.211  -6.996   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      17.591  -5.456   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      17.591  -8.536   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      20.671  -5.456   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      20.671  -8.536   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      17.591  -6.996   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      20.671  -6.996   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      23.300  -5.908   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      24.335  -9.094   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      22.795 -10.634   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      25.875 -10.634   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      24.335 -10.634   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      24.335 -12.174   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      28.721  -5.908   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      29.866  -6.938   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      29.347  -4.501   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      31.199  -6.168   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      29.866  -8.478   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      30.879  -4.662   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      32.532  -6.938   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      31.199  -9.248   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      32.532  -8.478   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      33.866  -6.168   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      16.051 -16.236   0.000  0.00  0.00           S+0
HETATM   49  O   UNK     0      17.385 -18.546   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      17.385 -17.007   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      18.718 -16.236   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      20.052 -17.007   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      21.386 -16.236   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      25.387 -17.005   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      22.720 -17.006   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      24.053 -16.236   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      29.594 -17.005   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      26.721 -16.234   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      28.054 -17.005   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      30.927 -16.235   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      32.261 -17.005   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      33.594 -16.235   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      37.594 -17.003   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      34.928 -17.004   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      36.261 -16.234   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      38.928 -16.233   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      40.262 -17.002   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      41.595 -16.231   0.000  0.00  0.00           C+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   48                                                       
CONECT    9    7   10                                                       
CONECT   10    9   13   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   17   18   21   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   47                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47   44                                                            
CONECT   48   50    8                                                       
CONECT   49   50                                                            
CONECT   50   48   49   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   55                                                       
CONECT   54   56   58                                                       
CONECT   55   53   56                                                       
CONECT   56   55   54                                                       
CONECT   57   59   60                                                       
CONECT   58   59   54                                                       
CONECT   59   58   57                                                       
CONECT   60   61   57                                                       
CONECT   61   60   62                                                       
CONECT   62   61   64                                                       
CONECT   63   65   66                                                       
CONECT   64   62   65                                                       
CONECT   65   64   63                                                       
CONECT   66   63   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  140    0
END

Download
3D PDB for #<Metabolite:0x00007fdb7090d410>
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SMILES for #<Metabolite:0x00007fdb7090d410>
CCCCCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
Download
INCHI for #<Metabolite:0x00007fdb7090d410>
InChI=1S/C40H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(49)68-24-23-42-30(48)21-22-43-38(52)35(51)40(2,3)26-61-67(58,59)64-66(56,57)60-25-29-34(63-65(53,54)55)33(50)39(62-29)47-28-46-32-36(41)44-27-45-37(32)47/h12-13,27-29,33-35,39,50-51H,4-11,14-26H2,1-3H3,(H,42,48)(H,43,52)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/b13-12-/t29-,33-,34-,35+,39-/m1/s1
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Synonyms
ValueSource
DS 201-341HMDB
N-(5-Chloro-2,1,3-benzothiadiazol-4-yl)guanidineHMDB
Molecular FormulaC40H70N7O17P3S
Average Mass1046.01
Monoisotopic Mass1045.37617599
IUPAC Name{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9Z)-nonadec-9-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Traditional Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(9Z)-nonadec-9-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
InChI Identifier
InChI=1S/C40H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(49)68-24-23-42-30(48)21-22-43-38(52)35(51)40(2,3)26-61-67(58,59)64-66(56,57)60-25-29-34(63-65(53,54)55)33(50)39(62-29)47-28-46-32-36(41)44-27-45-37(32)47/h12-13,27-29,33-35,39,50-51H,4-11,14-26H2,1-3H3,(H,42,48)(H,43,52)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/b13-12-/t29-,33-,34-,35+,39-/m1/s1
InChI KeyMBAUFAVCBBRIGA-VPTDMFBPSA-N