NP-MRD: Showing NP-Card for 2-amino-4-({4-[2-carboxy-2-(trimethylammonio)ethyl]-3h-imidazol-2-yl}sulfanyl)-3-hydroxybutanoate (NP0241659)

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Record Information

Version

1.0

Created at

2022-09-07 01:47:47 UTC

Updated at

2022-09-07 01:47:48 UTC

NP-MRD ID

NP0241659

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-amino-4-({4-[2-carboxy-2-(trimethylammonio)ethyl]-3h-imidazol-2-yl}sulfanyl)-3-hydroxybutanoate

Description

2-Amino-4-({5-[2-carboxy-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl}sulfanyl)-3-hydroxybutanoate belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. 2-amino-4-({4-[2-carboxy-2-(trimethylammonio)ethyl]-3h-imidazol-2-yl}sulfanyl)-3-hydroxybutanoate is found in Clitocybe acromelalga. 2-Amino-4-({5-[2-carboxy-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl}sulfanyl)-3-hydroxybutanoate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 45 45  0  0  0  0  0  0  0  0999 V2000
    3.5238    0.6920    1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -0.1075    0.2242 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.2618   -0.8121    1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9887    0.7736   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5159   -1.1326   -0.4524 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1076   -1.3728   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507   -0.2891   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039    0.9456   -0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148    1.5584   -0.7267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963    0.7140   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    1.0783    0.3274 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275    0.4853   -1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9657    0.8020   -0.7088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7653    0.3584   -1.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3943    0.1278    0.5676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2758   -1.3013    0.4803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7881    0.5601    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6669   -0.3187    0.9972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0404    1.9156    0.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1358   -0.3885    0.2357 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266   -1.0962   -1.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827   -2.1713   -2.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631   -0.0148   -2.7070 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.1850    0.8875    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    0.3323    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531    1.7458    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240    0.0104    1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7724   -1.4943    0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8013   -1.2871    1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7087    0.2569   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615    1.3573    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810    1.5529   -1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0567   -2.1136   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743   -2.2752   -0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702   -1.7295    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526    1.3787   -1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607    1.0778   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480   -0.5935   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0552    1.8923   -0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3890   -0.4290   -2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7589    0.4699    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6001   -1.6967    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0269   -1.5718   -0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3319    2.4161    0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5529   -1.1938    0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 20  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 19  1  0
 17 18  2  0
  5 21  1  0
 21 23  1  0
 21 22  2  0
 20  7  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  1
  6 34  1  0
  6 35  1  0
  8 36  1  0
 20 45  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  1
 14 40  1  0
 15 41  1  1
 16 42  1  0
 16 43  1  0
 19 44  1  0
M  CHG  2   2   1  23  -1
M  END


  Mrv1533004161516512D          

 23 23  0  0  0  0            999 V2000
   -3.9270    2.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1065    3.0496    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.0203    2.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1927    3.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860    3.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011    2.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806    2.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681    3.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389    3.0975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.8646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    3.1021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    2.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286    1.9415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505    3.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1300    3.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4354    4.5569    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 10 20  1  0  0  0  0
  7 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  CHG  2   2   1  23  -1
M  END
> <DATABASE_ID>
NP0241659

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[N+](C)(C)C(CC1=CN=C(N1)SCC(O)C(N)C(O)=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H22N4O5S/c1-17(2,3)8(11(19)20)4-7-5-15-13(16-7)23-6-9(18)10(14)12(21)22/h5,8-10,18H,4,6,14H2,1-3H3,(H2-,15,16,19,20,21,22)

> <INCHI_KEY>
PBGMXJHSCOZVQW-UHFFFAOYSA-N

> <FORMULA>
C13H22N4O5S

> <MOLECULAR_WEIGHT>
346.4

> <EXACT_MASS>
346.131090998

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.10908050459731

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2-[(3-amino-3-carboxy-2-hydroxypropyl)sulfanyl]-1H-imidazol-5-yl}-2-(trimethylazaniumyl)propanoate

> <ALOGPS_LOGP>
-1.24

> <JCHEM_LOGP>
-7.705138240166967

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.0205995939790005

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3949291101451111

> <JCHEM_PKA_STRONGEST_BASIC>
8.96452577521614

> <JCHEM_POLAR_SURFACE_AREA>
152.36

> <JCHEM_REFRACTIVITY>
107.05659999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-[(3-amino-3-carboxy-2-hydroxypropyl)sulfanyl]-3H-imidazol-4-yl}-2-(trimethylammonio)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -7.330   5.532   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -5.799   5.693   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0      -5.638   4.161   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.960   7.224   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.267   5.853   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.362   4.608   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.830   4.769   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.060   6.102   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.446   5.782   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.607   4.251   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       1.941   3.481   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0       3.274   4.251   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.608   3.481   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.608   1.941   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.942   4.251   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       5.942   5.791   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       7.275   3.481   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.609   4.251   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       7.275   1.941   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      -0.800   3.624   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -3.641   7.260   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.109   7.421   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.546   8.506   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   10    7                                                       
CONECT   21    5   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

View in JSmol

Synonyms

Value	Source
2-Amino-4-({5-[2-carboxy-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl}sulfanyl)-3-hydroxybutanoic acid	Generator
2-Amino-4-({5-[2-carboxy-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl}sulphanyl)-3-hydroxybutanoate	Generator
2-Amino-4-({5-[2-carboxy-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl}sulphanyl)-3-hydroxybutanoic acid	Generator

Chemical Formula

C₁₃H₂₂N₄O₅S

Average Mass

346.4000 Da

Monoisotopic Mass

346.13109 Da

IUPAC Name

3-{2-[(3-amino-3-carboxy-2-hydroxypropyl)sulfanyl]-1H-imidazol-5-yl}-2-(trimethylazaniumyl)propanoate

Traditional Name

3-{2-[(3-amino-3-carboxy-2-hydroxypropyl)sulfanyl]-3H-imidazol-4-yl}-2-(trimethylammonio)propanoate

CAS Registry Number

Not Available

SMILES

C[N+](C)(C)C(CC1=CN=C(N1)SCC(O)C(N)C(O)=O)C([O-])=O

InChI Identifier

InChI=1S/C13H22N4O5S/c1-17(2,3)8(11(19)20)4-7-5-15-13(16-7)23-6-9(18)10(14)12(21)22/h5,8-10,18H,4,6,14H2,1-3H3,(H2-,15,16,19,20,21,22)

InChI Key

PBGMXJHSCOZVQW-UHFFFAOYSA-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

Species Name	Source	Reference
Clitocybe acromelalga	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Histidine and derivatives

Alternative Parents

Substituents

Histidine or derivatives
Alpha-amino acid
Aryl thioether
Imidazolyl carboxylic acid derivative
Thia fatty acid
Alkylarylthioether
Aralkylamine
Hydroxy fatty acid
Beta-hydroxy acid
Fatty acyl
Hydroxy acid
Dicarboxylic acid or derivatives
Heteroaromatic compound
Imidazole
Azole
Tetraalkylammonium salt
Quaternary ammonium salt
Carboxylic acid salt
Amino acid
Secondary alcohol
Sulfenyl compound
Thioether
Carboxylic acid
Azacycle
Organoheterocyclic compound
Amine
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Primary amine
Alcohol
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic zwitterion
Organic salt
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-1.2	ALOGPS
logP	-7.7	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	1.39	ChemAxon
pKa (Strongest Basic)	8.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	152.36 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	107.06 m³·mol⁻¹	ChemAxon
Polarizability	35.11 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

78178114

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-amino-4-({4-[2-carboxy-2-(trimethylammonio)ethyl]-3h-imidazol-2-yl}sulfanyl)-3-hydroxybutanoate (NP0241659)

MOL for NP0241659 (2-amino-4-({4-[2-carboxy-2-(trimethylammonio)ethyl]-3h-imidazol-2-yl}sulfanyl)-3-hydroxybutanoate)

3D MOL for NP0241659 (2-amino-4-({4-[2-carboxy-2-(trimethylammonio)ethyl]-3h-imidazol-2-yl}sulfanyl)-3-hydroxybutanoate)

3D SDF for NP0241659 (2-amino-4-({4-[2-carboxy-2-(trimethylammonio)ethyl]-3h-imidazol-2-yl}sulfanyl)-3-hydroxybutanoate)

3D-SDF for NP0241659 (2-amino-4-({4-[2-carboxy-2-(trimethylammonio)ethyl]-3h-imidazol-2-yl}sulfanyl)-3-hydroxybutanoate)

PDB for NP0241659 (2-amino-4-({4-[2-carboxy-2-(trimethylammonio)ethyl]-3h-imidazol-2-yl}sulfanyl)-3-hydroxybutanoate)

3D PDB for NP0241659 (2-amino-4-({4-[2-carboxy-2-(trimethylammonio)ethyl]-3h-imidazol-2-yl}sulfanyl)-3-hydroxybutanoate)

SMILES for NP0241659 (2-amino-4-({4-[2-carboxy-2-(trimethylammonio)ethyl]-3h-imidazol-2-yl}sulfanyl)-3-hydroxybutanoate)

INCHI for NP0241659 (2-amino-4-({4-[2-carboxy-2-(trimethylammonio)ethyl]-3h-imidazol-2-yl}sulfanyl)-3-hydroxybutanoate)

Structure for NP0241659 (2-amino-4-({4-[2-carboxy-2-(trimethylammonio)ethyl]-3h-imidazol-2-yl}sulfanyl)-3-hydroxybutanoate)

3D Structure for NP0241659 (2-amino-4-({4-[2-carboxy-2-(trimethylammonio)ethyl]-3h-imidazol-2-yl}sulfanyl)-3-hydroxybutanoate)