NP-MRD: Showing NP-Card for 2-{[(5-amino-5-carboxy-1-hydroxypentylidene)amino](carboxy)methyl}-5-formyl-3,6-dihydro-2h-1,3-thiazine-4-carboxylic acid (NP0256066)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 20:46:46 UTC

Updated at

2022-09-07 20:46:46 UTC

NP-MRD ID

NP0256066

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[(5-amino-5-carboxy-1-hydroxypentylidene)amino](carboxy)methyl}-5-formyl-3,6-dihydro-2h-1,3-thiazine-4-carboxylic acid

Description

Cephalosporate C-2 belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on Cephalosporate C-2.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072222462D          

 26 26  0  0  0  0            999 V2000
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  4  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

     RDKit          3D

 45 45  0  0  0  0  0  0  0  0999 V2000
    5.4749   -0.0573    0.7032 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5869   -1.1786    0.4163 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4031   -1.1748    1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527    0.0681    1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0346    0.2020   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746    1.4008   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530    2.6378   -0.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389    1.3694   -0.6951 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7901    0.1829   -0.9989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3750   -0.4180   -2.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811   -1.4454   -2.7660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    0.2230   -3.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803    0.4517   -1.0927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7886    0.9707    0.1480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2110    0.9865    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235    2.2489    0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9408    3.2559    1.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0437    2.4494    1.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9210   -0.0950    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3137   -0.1735    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1549    0.6401    0.9062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2924   -1.3962   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530   -1.1509   -1.4196 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3186   -2.4731    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7151   -3.5534    0.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6532   -2.5306    0.9072 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0878    0.8310    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4143   -0.2611    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666   -1.1086   -0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430   -2.0389    1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819   -1.3980    2.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2119    0.9174    1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527   -0.0030    2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763   -0.7324   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309    0.3933   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824    3.3830   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6231   -0.5529   -0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    0.4604   -3.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063    1.1373   -1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1076    1.3562    0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4774    3.3416    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7691   -1.1887    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1081   -2.0021   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9115   -1.9499    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9316   -2.0247    1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 18  1  0
 16 17  2  0
 15 19  2  0
 19 22  1  0
 22 23  1  0
 19 20  1  0
 20 21  2  0
  9 10  1  0
 10 12  1  0
 10 11  2  0
  2 24  1  0
 24 26  1  0
 24 25  2  0
 23 13  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  6
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  9 37  1  1
 13 39  1  6
 14 40  1  0
 18 41  1  0
 22 43  1  0
 22 44  1  0
 20 42  1  0
 12 38  1  0
 26 45  1  0
M  END


  Mrv1652309072222462D          

 26 26  0  0  0  0            999 V2000
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  4  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256066

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(CCCC(O)=NC(C1NC(C(O)=O)=C(CS1)C=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N3O8S/c15-7(12(20)21)2-1-3-8(19)16-10(14(24)25)11-17-9(13(22)23)6(4-18)5-26-11/h4,7,10-11,17H,1-3,5,15H2,(H,16,19)(H,20,21)(H,22,23)(H,24,25)

> <INCHI_KEY>
GURXGLANODQSQH-UHFFFAOYSA-N

> <FORMULA>
C14H19N3O8S

> <MOLECULAR_WEIGHT>
389.38

> <EXACT_MASS>
389.089285758

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.12848068530235

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(5-amino-5-carboxy-1-hydroxypentylidene)amino](carboxy)methyl}-5-formyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

> <JCHEM_LOGP>
-3.6075008488597096

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.5588832571888234

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6498656558957325

> <JCHEM_PKA_STRONGEST_BASIC>
9.52707391423883

> <JCHEM_POLAR_SURFACE_AREA>
199.60999999999999

> <JCHEM_REFRACTIVITY>
88.89229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(5-amino-5-carboxy-1-hydroxypentylidene)amino](carboxy)methyl}-5-formyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  N   UNK     0       8.002  -3.080   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  S   UNK     0       2.667   0.000   0.000  0.00  0.00           S+0
HETATM   24  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   15   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   13                                                       
CONECT   24    2   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

View in JSmol

Synonyms

Value	Source
Cephalosporic acid C-2	Generator
5-Amino-5-carboxyvaleramido-(5-formyl-4-carboxy-2H,3H,6H-tetrahydro-1,3-thiazinyl)glycine	MeSH
Cephalosporate C2	MeSH

Chemical Formula

C₁₄H₁₉N₃O₈S

Average Mass

389.3800 Da

Monoisotopic Mass

389.08929 Da

IUPAC Name

2-{[(5-amino-5-carboxy-1-hydroxypentylidene)amino](carboxy)methyl}-5-formyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

Traditional Name

2-{[(5-amino-5-carboxy-1-hydroxypentylidene)amino](carboxy)methyl}-5-formyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

NC(CCCC(O)=NC(C1NC(C(O)=O)=C(CS1)C=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C14H19N3O8S/c15-7(12(20)21)2-1-3-8(19)16-10(14(24)25)11-17-9(13(22)23)6(4-18)5-26-11/h4,7,10-11,17H,1-3,5,15H2,(H,16,19)(H,20,21)(H,22,23)(H,24,25)

InChI Key

GURXGLANODQSQH-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Alpha-amino acid
Tricarboxylic acid or derivatives
Meta-thiazine
Fatty amide
N-acyl-amine
Fatty acyl
Vinylogous amide
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Secondary aliphatic amine
Enamine
Azacycle
Secondary amine
Organoheterocyclic compound
Thioether
Hemithioaminal
Dialkylthioether
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Amine
Carbonyl group
Organopnictogen compound
Organic nitrogen compound
Aldehyde
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	-3.6	ChemAxon
pKa (Strongest Acidic)	1.65	ChemAxon
pKa (Strongest Basic)	9.53	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	199.61 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	88.89 m³·mol⁻¹	ChemAxon
Polarizability	36.13 Å³	ChemAxon
Number of Rings	1	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

Not Available

Chemspider ID

149919

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

171494

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[(5-amino-5-carboxy-1-hydroxypentylidene)amino](carboxy)methyl}-5-formyl-3,6-dihydro-2h-1,3-thiazine-4-carboxylic acid (NP0256066)

MOL for NP0256066 (2-{[(5-amino-5-carboxy-1-hydroxypentylidene)amino](carboxy)methyl}-5-formyl-3,6-dihydro-2h-1,3-thiazine-4-carboxylic acid)

3D MOL for NP0256066 (2-{[(5-amino-5-carboxy-1-hydroxypentylidene)amino](carboxy)methyl}-5-formyl-3,6-dihydro-2h-1,3-thiazine-4-carboxylic acid)

3D SDF for NP0256066 (2-{[(5-amino-5-carboxy-1-hydroxypentylidene)amino](carboxy)methyl}-5-formyl-3,6-dihydro-2h-1,3-thiazine-4-carboxylic acid)

3D-SDF for NP0256066 (2-{[(5-amino-5-carboxy-1-hydroxypentylidene)amino](carboxy)methyl}-5-formyl-3,6-dihydro-2h-1,3-thiazine-4-carboxylic acid)

PDB for NP0256066 (2-{[(5-amino-5-carboxy-1-hydroxypentylidene)amino](carboxy)methyl}-5-formyl-3,6-dihydro-2h-1,3-thiazine-4-carboxylic acid)

3D PDB for NP0256066 (2-{[(5-amino-5-carboxy-1-hydroxypentylidene)amino](carboxy)methyl}-5-formyl-3,6-dihydro-2h-1,3-thiazine-4-carboxylic acid)

SMILES for NP0256066 (2-{[(5-amino-5-carboxy-1-hydroxypentylidene)amino](carboxy)methyl}-5-formyl-3,6-dihydro-2h-1,3-thiazine-4-carboxylic acid)

INCHI for NP0256066 (2-{[(5-amino-5-carboxy-1-hydroxypentylidene)amino](carboxy)methyl}-5-formyl-3,6-dihydro-2h-1,3-thiazine-4-carboxylic acid)

Structure for NP0256066 (2-{[(5-amino-5-carboxy-1-hydroxypentylidene)amino](carboxy)methyl}-5-formyl-3,6-dihydro-2h-1,3-thiazine-4-carboxylic acid)

3D Structure for NP0256066 (2-{[(5-amino-5-carboxy-1-hydroxypentylidene)amino](carboxy)methyl}-5-formyl-3,6-dihydro-2h-1,3-thiazine-4-carboxylic acid)