NP-MRD: Showing NP-Card for (S)-L-threo-Hexonic acid (NP0062299)

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Record Information

Version

2.0

Created at

2022-04-28 06:59:21 UTC

Updated at

2022-04-28 06:59:22 UTC

NP-MRD ID

NP0062299

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(S)-L-threo-Hexonic acid

Description

Leucylnegamycin belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. (S)-L-threo-Hexonic acid is found in Streptomyces No. M890-C2. Based on a literature review very few articles have been published on Leucylnegamycin.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 56 55  0  0  0  0  0  0  0  0999 V2000
   -5.7937    2.7881    0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1262    1.5170   -0.1024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5429    1.0682    0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1145    0.4697    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7402    0.9499   -0.1669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6872    1.1999   -1.5661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -0.0086    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459   -0.3587    1.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187   -0.5217   -0.7302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852   -1.4547   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   -1.9493   -1.4462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6962   -2.6072   -2.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876   -3.0095   -0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454   -2.4416    0.1956 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7301   -3.4762    0.7426 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684   -1.3110   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5523   -0.7122    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851   -1.1493    1.8139 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306    0.3276    0.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532    0.8852    1.2533 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865   -0.1193    1.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1131    1.8568    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2802    2.8792   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404    2.8225    0.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9364    3.9128   -0.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6954    3.4531    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9453    3.3274    0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5564    2.4914    1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0806    1.7481   -1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7125    0.7911    1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6871    0.1188   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2575    1.7990   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1052    0.2980    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3603   -0.4692   -0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5008    1.9011    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9362    1.8467   -1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8448    0.3946   -2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8742   -0.2771   -1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216   -0.8442    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651   -2.2844    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784   -1.1471   -1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1187   -3.1917   -2.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -3.8646   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174   -3.4509   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670   -2.0697    1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313   -3.5486    1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406   -3.2152    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254   -1.7133   -1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626   -0.5461   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4466    0.6495   -0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8041   -1.1212    1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8368   -0.0470    2.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1576    0.0842    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7102    1.3078   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8056    2.2686    1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8461    3.7533   -1.1324 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
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 25  1  0
 23 24  2  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  6
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  1
  6 36  1  0
  6 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  6
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  1
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 19 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 25 56  1  0
M  END


  Mrv1652304282208592D          

 25 24  0  0  1  0            999 V2000
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    4.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    4.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  6  0  0  0
 11 22  1  6  0  0  0
  9 23  1  1  0  0  0
  4 24  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0062299

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@H](N)C(=O)NC[C@H](O)C[C@@H](N)CC(=O)NN(C)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H31N5O5/c1-9(2)4-12(17)15(25)18-7-11(21)5-10(16)6-13(22)19-20(3)8-14(23)24/h9-12,21H,4-8,16-17H2,1-3H3,(H,18,25)(H,19,22)(H,23,24)/t10-,11-,12+/m1/s1

> <INCHI_KEY>
BRLOZZKKEWGIEL-UTUOFQBUSA-N

> <FORMULA>
C15H31N5O5

> <MOLECULAR_WEIGHT>
361.443

> <EXACT_MASS>
361.232519118

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.494209808198676

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3R,5R)-3-amino-6-[(2S)-2-amino-4-methylpentanamido]-5-hydroxy-N'-methylhexanehydrazido]acetic acid

> <ALOGPS_LOGP>
-3.06

> <JCHEM_LOGP>
-5.5889109383779

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.149980754976458

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.016298254042927

> <JCHEM_PKA_STRONGEST_BASIC>
8.879425520172951

> <JCHEM_POLAR_SURFACE_AREA>
171.01

> <JCHEM_REFRACTIVITY>
91.1219

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3R,5R)-3-amino-6-[(2S)-2-amino-4-methylpentanamido]-5-hydroxy-N'-methylhexanehydrazido]acetic acid

> <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      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      14.836  10.106   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      18.837   9.336   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      20.171  10.106   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      21.505   7.796   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      29.507   9.336   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      30.840  10.106   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      30.840  11.646   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.175  10.106   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      34.842   7.796   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      32.174   7.796   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      26.839   7.796   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      24.172   7.796   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      18.837   7.796   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.170   7.796   0.000  0.00  0.00           O+0
CONECT    1    2    3   25                                                  
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5   24                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   23                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16                                                            
CONECT   22   11                                                            
CONECT   23    9                                                            
CONECT   24    4                                                            
CONECT   25    1                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

View in JSmol

Synonyms

Value	Source
(2-(3(R)-Amino-5(R)-hydroxy-6-L-leucylaminohexanoyl)-1-methylhydrazino)acetic acid	MeSH

Chemical Formula

C₁₅H₃₁N₅O₅

Average Mass

361.4430 Da

Monoisotopic Mass

361.23252 Da

IUPAC Name

2-[(3R,5R)-3-amino-6-[(2S)-2-amino-4-methylpentanamido]-5-hydroxy-N'-methylhexanehydrazido]acetic acid

Traditional Name

[(3R,5R)-3-amino-6-[(2S)-2-amino-4-methylpentanamido]-5-hydroxy-N'-methylhexanehydrazido]acetic acid

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H](N)C(=O)NC[C@H](O)C[C@@H](N)CC(=O)NN(C)CC(O)=O

InChI Identifier

InChI=1S/C15H31N5O5/c1-9(2)4-12(17)15(25)18-7-11(21)5-10(16)6-13(22)19-20(3)8-14(23)24/h9-12,21H,4-8,16-17H2,1-3H3,(H,18,25)(H,19,22)(H,23,24)/t10-,11-,12+/m1/s1

InChI Key

BRLOZZKKEWGIEL-UTUOFQBUSA-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
Streptomyces No. M890-C2	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine 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

Leucine and derivatives

Alternative Parents

Substituents

Leucine or derivatives
Alpha-amino acid amide
Beta amino acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
1,3-aminoalcohol
Amino acid
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid hydrazide
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Alcohol
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Carbonyl group
Organic oxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	-3.1	ALOGPS
logP	-5.6	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	4.02	ChemAxon
pKa (Strongest Basic)	8.88	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	171.01 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	91.12 m³·mol⁻¹	ChemAxon
Polarizability	38.49 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

C00018821

Chemspider ID

171507

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

198154

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (S)-L-threo-Hexonic acid (NP0062299)

MOL for NP0062299 ((S)-L-threo-Hexonic acid)

3D MOL for NP0062299 ((S)-L-threo-Hexonic acid)

3D SDF for NP0062299 ((S)-L-threo-Hexonic acid)

3D-SDF for NP0062299 ((S)-L-threo-Hexonic acid)

PDB for NP0062299 ((S)-L-threo-Hexonic acid)

3D PDB for NP0062299 ((S)-L-threo-Hexonic acid)

SMILES for NP0062299 ((S)-L-threo-Hexonic acid)

INCHI for NP0062299 ((S)-L-threo-Hexonic acid)

Structure for NP0062299 ((S)-L-threo-Hexonic acid)

3D Structure for NP0062299 ((S)-L-threo-Hexonic acid)