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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:38:28 UTC

Update Date

2021-09-26 22:54:08 UTC

HMDB ID

HMDB0245580

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose

Description

N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group. Based on a literature review very few articles have been published on N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(s-nitroso-n-acetyl-d,l-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-o-acetyl-beta-d-glucopyranose is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112100382D          

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 36 37  2  0  0  0  0
M  END

HMDB0245580
     RDKit          3D
N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acet...
 68 68  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112100382D          

 37 37  0  0  0  0            999 V2000
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245580

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC(C(=O)NC1C(OC(C)=O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O)C(C)(C)SN=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H31N3O12S/c1-9(25)22-18(21(6,7)37-24-31)19(30)23-15-17(34-12(4)28)16(33-11(3)27)14(8-32-10(2)26)36-20(15)35-13(5)29/h14-18,20H,8H2,1-7H3,(H,22,25)(H,23,30)

> <INCHI_KEY>
VISYVRBZWPNIOD-UHFFFAOYSA-N

> <FORMULA>
C21H31N3O12S

> <MOLECULAR_WEIGHT>
549.55

> <EXACT_MASS>
549.162844624

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
52.43919083243174

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3,4,6-tris(acetyloxy)-5-[2-acetamido-3-methyl-3-(nitrososulfanyl)butanamido]oxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
-0.8363789980000003

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.609190435663798

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.529617524589336

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5327592829140166

> <JCHEM_POLAR_SURFACE_AREA>
202.06

> <JCHEM_REFRACTIVITY>
122.9148

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,4,6-tris(acetyloxy)-5-[2-acetamido-3-methyl-3-(nitrososulfanyl)butanamido]oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245580
     RDKit          3D
N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acet...
 68 68  0  0  0  0  0  0  0  0999 V2000
    6.1204    3.1815   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    2.6173    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406    3.2588    0.9972 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3855    1.4066   -0.4531 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123    0.7451    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988    0.8982   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444    1.0540   -2.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8199    0.8749   -0.5212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423    0.8502   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190    0.6339    1.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    1.6871    1.8776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008    2.4143    2.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551    3.5301    3.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384    2.0980    3.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763   -0.5363    1.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293   -0.8073    0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5505   -1.7352    1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5704   -1.8837    0.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3948   -0.8733   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4498   -1.0546   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2542    0.2748    0.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483   -1.2886   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -2.1059   -0.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013   -3.3557   -0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5157   -4.2758   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193   -3.6806   -1.5582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194   -0.0325   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880    0.6536   -1.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019    1.0342   -2.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9526    1.7479   -3.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964    0.7644   -3.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -0.6506    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6656   -0.6663    1.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -1.5132   -0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304   -1.4506    1.3069 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652   -3.0824    1.6992 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1807   -3.6892    2.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0978    4.2954   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2040    2.8828   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0645    2.8783   -0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353    0.9454   -1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113    1.3156    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294    1.1218   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698    1.8902   -0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378    0.6074    1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570    3.2350    4.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048    4.4323    3.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460    3.8350    3.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063    0.2004    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836   -1.3239    2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1837   -2.7528    1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8818   -2.0509   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9825   -0.8178   -2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2039   -0.2367   -0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429   -1.8058   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120   -4.5617    0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5064   -3.8700   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819   -5.2219   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -0.2124   -2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8042    1.0371   -3.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679    2.1076   -4.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639    2.5626   -2.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114   -0.0444    2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6346   -0.3935    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7234   -1.7043    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156   -2.5639   -0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742   -1.3075   -1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0924   -1.5222   -0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
  5 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  2  0
 27  9  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  5 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 13 46  1  0
 13 47  1  0
 13 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 22 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 27 59  1  0
 30 60  1  0
 30 61  1  0
 30 62  1  0
 33 63  1  0
 33 64  1  0
 33 65  1  0
 34 66  1  0
 34 67  1  0
 34 68  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.498  -7.938   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.121  -7.434   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       1.625  -5.418   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.080  -4.914   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.371  -3.401   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.826  -2.897   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       2.207  -2.393   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.498  -0.881   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   0.127   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.625   1.639   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.080   2.143   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.244   1.135   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.953  -0.377   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.117  -1.385   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.572  -0.881   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.863   0.631   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.736  -1.889   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.371   3.656   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.826   4.160   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.117   5.672   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.572   6.176   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.953   6.680   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.461   2.648   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.995   2.143   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.286   0.631   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.159   3.152   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.121  -0.377   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.413  -1.889   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.752  -2.897   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.868  -2.393   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.244  -5.922   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.236  -7.086   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.252  -4.758   0.000  0.00  0.00           C+0
HETATM   35  S   UNK     0       5.408  -6.930   0.000  0.00  0.00           S+0
HETATM   36  N   UNK     0       5.117  -8.442   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0       6.281  -9.450   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   32                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   28                                                  
CONECT   11   10   12   24                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   12   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   11   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   10   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    5   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   74    0
END

COMPND    HMDB0245580
HETATM    1  C1  UNL     1       6.120   3.182  -0.642  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.922   2.617   0.024  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.441   3.259   0.997  1.00  0.00           O  
HETATM    4  N1  UNL     1       4.386   1.407  -0.453  1.00  0.00           N  
HETATM    5  C3  UNL     1       3.212   0.745   0.123  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.099   0.898  -0.882  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.544   1.054  -2.067  1.00  0.00           O  
HETATM    8  N2  UNL     1       0.820   0.875  -0.521  1.00  0.00           N  
HETATM    9  C5  UNL     1      -0.542   0.850  -0.137  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.819   0.634   1.294  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.563   1.687   1.878  1.00  0.00           O  
HETATM   12  C7  UNL     1      -1.101   2.414   2.958  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.855   3.530   3.593  1.00  0.00           C  
HETATM   14  O4  UNL     1       0.038   2.098   3.419  1.00  0.00           O  
HETATM   15  O5  UNL     1      -1.476  -0.536   1.652  1.00  0.00           O  
HETATM   16  C9  UNL     1      -2.529  -0.807   0.790  1.00  0.00           C  
HETATM   17  C10 UNL     1      -3.550  -1.735   1.305  1.00  0.00           C  
HETATM   18  O6  UNL     1      -4.570  -1.884   0.327  1.00  0.00           O  
HETATM   19  C11 UNL     1      -5.395  -0.873  -0.095  1.00  0.00           C  
HETATM   20  C12 UNL     1      -6.450  -1.055  -1.145  1.00  0.00           C  
HETATM   21  O7  UNL     1      -5.254   0.275   0.429  1.00  0.00           O  
HETATM   22  C13 UNL     1      -1.848  -1.289  -0.477  1.00  0.00           C  
HETATM   23  O8  UNL     1      -0.744  -2.106  -0.164  1.00  0.00           O  
HETATM   24  C14 UNL     1      -0.601  -3.356  -0.752  1.00  0.00           C  
HETATM   25  C15 UNL     1       0.516  -4.276  -0.495  1.00  0.00           C  
HETATM   26  O9  UNL     1      -1.519  -3.681  -1.558  1.00  0.00           O  
HETATM   27  C16 UNL     1      -1.319  -0.033  -1.101  1.00  0.00           C  
HETATM   28  O10 UNL     1      -2.488   0.654  -1.574  1.00  0.00           O  
HETATM   29  C17 UNL     1      -2.702   1.034  -2.870  1.00  0.00           C  
HETATM   30  C18 UNL     1      -3.953   1.748  -3.304  1.00  0.00           C  
HETATM   31  O11 UNL     1      -1.796   0.764  -3.717  1.00  0.00           O  
HETATM   32  C19 UNL     1       3.523  -0.651   0.496  1.00  0.00           C  
HETATM   33  C20 UNL     1       4.666  -0.666   1.521  1.00  0.00           C  
HETATM   34  C21 UNL     1       3.980  -1.513  -0.645  1.00  0.00           C  
HETATM   35  S1  UNL     1       2.130  -1.451   1.307  1.00  0.00           S  
HETATM   36  N3  UNL     1       2.665  -3.082   1.699  1.00  0.00           N  
HETATM   37  O12 UNL     1       2.181  -3.689   2.612  1.00  0.00           O  
HETATM   38  H1  UNL     1       6.098   4.295  -0.670  1.00  0.00           H  
HETATM   39  H2  UNL     1       6.204   2.883  -1.720  1.00  0.00           H  
HETATM   40  H3  UNL     1       7.065   2.878  -0.124  1.00  0.00           H  
HETATM   41  H4  UNL     1       4.835   0.945  -1.258  1.00  0.00           H  
HETATM   42  H5  UNL     1       2.911   1.316   1.010  1.00  0.00           H  
HETATM   43  H6  UNL     1       0.429   1.122  -1.793  1.00  0.00           H  
HETATM   44  H7  UNL     1      -0.970   1.890  -0.409  1.00  0.00           H  
HETATM   45  H8  UNL     1       0.138   0.607   1.859  1.00  0.00           H  
HETATM   46  H9  UNL     1      -2.157   3.235   4.642  1.00  0.00           H  
HETATM   47  H10 UNL     1      -1.205   4.432   3.697  1.00  0.00           H  
HETATM   48  H11 UNL     1      -2.746   3.835   3.043  1.00  0.00           H  
HETATM   49  H12 UNL     1      -3.006   0.200   0.619  1.00  0.00           H  
HETATM   50  H13 UNL     1      -3.984  -1.324   2.235  1.00  0.00           H  
HETATM   51  H14 UNL     1      -3.184  -2.753   1.564  1.00  0.00           H  
HETATM   52  H15 UNL     1      -6.882  -2.051  -1.170  1.00  0.00           H  
HETATM   53  H16 UNL     1      -5.983  -0.818  -2.146  1.00  0.00           H  
HETATM   54  H17 UNL     1      -7.204  -0.237  -0.998  1.00  0.00           H  
HETATM   55  H18 UNL     1      -2.543  -1.806  -1.178  1.00  0.00           H  
HETATM   56  H19 UNL     1       0.612  -4.562   0.552  1.00  0.00           H  
HETATM   57  H20 UNL     1       1.506  -3.870  -0.841  1.00  0.00           H  
HETATM   58  H21 UNL     1       0.382  -5.222  -1.080  1.00  0.00           H  
HETATM   59  H22 UNL     1      -0.700  -0.212  -2.029  1.00  0.00           H  
HETATM   60  H23 UNL     1      -4.804   1.037  -3.291  1.00  0.00           H  
HETATM   61  H24 UNL     1      -3.868   2.108  -4.331  1.00  0.00           H  
HETATM   62  H25 UNL     1      -4.164   2.563  -2.605  1.00  0.00           H  
HETATM   63  H26 UNL     1       4.411  -0.044   2.381  1.00  0.00           H  
HETATM   64  H27 UNL     1       5.635  -0.393   1.078  1.00  0.00           H  
HETATM   65  H28 UNL     1       4.723  -1.704   1.895  1.00  0.00           H  
HETATM   66  H29 UNL     1       3.716  -2.564  -0.396  1.00  0.00           H  
HETATM   67  H30 UNL     1       3.474  -1.308  -1.604  1.00  0.00           H  
HETATM   68  H31 UNL     1       5.092  -1.522  -0.756  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    3    4
CONECT    4    5   41
CONECT    5    6   32   42
CONECT    6    7    7    8
CONECT    8    9   43
CONECT    9   10   27   44
CONECT   10   11   15   45
CONECT   11   12
CONECT   12   13   14   14
CONECT   13   46   47   48
CONECT   15   16
CONECT   16   17   22   49
CONECT   17   18   50   51
CONECT   18   19
CONECT   19   20   21   21
CONECT   20   52   53   54
CONECT   22   23   27   55
CONECT   23   24
CONECT   24   25   26   26
CONECT   25   56   57   58
CONECT   27   28   59
CONECT   28   29
CONECT   29   30   31   31
CONECT   30   60   61   62
CONECT   32   33   34   35
CONECT   33   63   64   65
CONECT   34   66   67   68
CONECT   35   36
CONECT   36   37   37
END

HMDB0245580
     RDKit          3D
N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acet...
 68 68  0  0  0  0  0  0  0  0999 V2000
    6.1204    3.1815   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    2.6173    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406    3.2588    0.9972 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3855    1.4066   -0.4531 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123    0.7451    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988    0.8982   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444    1.0540   -2.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8199    0.8749   -0.5212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423    0.8502   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190    0.6339    1.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    1.6871    1.8776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008    2.4143    2.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551    3.5301    3.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384    2.0980    3.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763   -0.5363    1.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293   -0.8073    0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5505   -1.7352    1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5704   -1.8837    0.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3948   -0.8733   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4498   -1.0546   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2542    0.2748    0.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483   -1.2886   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -2.1059   -0.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6013   -3.3557   -0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5157   -4.2758   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193   -3.6806   -1.5582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194   -0.0325   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880    0.6536   -1.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019    1.0342   -2.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9526    1.7479   -3.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964    0.7644   -3.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -0.6506    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6656   -0.6663    1.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -1.5132   -0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304   -1.4506    1.3069 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652   -3.0824    1.6992 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1807   -3.6892    2.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0978    4.2954   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2040    2.8828   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0645    2.8783   -0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353    0.9454   -1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113    1.3156    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294    1.1218   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698    1.8902   -0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378    0.6074    1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570    3.2350    4.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048    4.4323    3.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460    3.8350    3.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063    0.2004    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836   -1.3239    2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1837   -2.7528    1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8818   -2.0509   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9825   -0.8178   -2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2039   -0.2367   -0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429   -1.8058   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120   -4.5617    0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5064   -3.8700   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819   -5.2219   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -0.2124   -2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8042    1.0371   -3.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679    2.1076   -4.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639    2.5626   -2.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114   -0.0444    2.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6346   -0.3935    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7234   -1.7043    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156   -2.5639   -0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742   -1.3075   -1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0924   -1.5222   -0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
  5 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  2  0
 27  9  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  5 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 13 46  1  0
 13 47  1  0
 13 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 22 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 27 59  1  0
 30 60  1  0
 30 61  1  0
 30 62  1  0
 33 63  1  0
 33 64  1  0
 33 65  1  0
 34 66  1  0
 34 67  1  0
 34 68  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-b-D-glucopyranose	Generator
N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-β-D-glucopyranose	Generator
N-(S-Nitroso-N-acetylpenicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose	HMDB

Chemical Formula

C₂₁H₃₁N₃O₁₂S

Average Molecular Weight

549.55

Monoisotopic Molecular Weight

549.162844624

IUPAC Name

[3,4,6-tris(acetyloxy)-5-[2-acetamido-3-methyl-3-(nitrososulfanyl)butanamido]oxan-2-yl]methyl acetate

Traditional Name

[3,4,6-tris(acetyloxy)-5-[2-acetamido-3-methyl-3-(nitrososulfanyl)butanamido]oxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)NC(C(=O)NC1C(OC(C)=O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O)C(C)(C)SN=O

InChI Identifier

InChI=1S/C21H31N3O12S/c1-9(25)22-18(21(6,7)37-24-31)19(30)23-15-17(34-12(4)28)16(33-11(3)27)14(8-32-10(2)26)36-20(15)35-13(5)29/h14-18,20H,8H2,1-7H3,(H,22,25)(H,23,30)

InChI Key

VISYVRBZWPNIOD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Acylaminosugars

Alternative Parents

Substituents

Acylaminosugar
N-acyl-alpha-hexosamine
Valine or derivatives
Tetracarboxylic acid or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Fatty acyl
Oxane
N-acyl-amine
Monosaccharide
Fatty amide
Acetamide
Organic s-nitroso compound
Secondary carboxylic acid amide
Nitrosothiol-group
Nitrosothiol
Carboxylic acid ester
Carboxamide group
Organic nitroso compound
Oxacycle
Organoheterocyclic compound
Sulfenyl compound
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.48	ALOGPS
logP	-0.84	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.53	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	202.06 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	122.91 m³·mol⁻¹	ChemAxon
Polarizability	52.44 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	219.437	30932474
DeepCCS	[M-H]-	217.042	30932474
DeepCCS	[M-2H]-	249.926	30932474
DeepCCS	[M+Na]+	225.35	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose	CC(=O)NC(C(=O)NC1C(OC(C)=O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O)C(C)(C)SN=O	3985.9	Standard polar	33892256
N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose	CC(=O)NC(C(=O)NC1C(OC(C)=O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O)C(C)(C)SN=O	2613.9	Standard non polar	33892256
N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose	CC(=O)NC(C(=O)NC1C(OC(C)=O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O)C(C)(C)SN=O	3312.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose,1TMS,isomer #1	CC(=O)OCC1OC(OC(C)=O)C(NC(=O)C(N(C(C)=O)[Si](C)(C)C)C(C)(C)SN=O)C(OC(C)=O)C1OC(C)=O	3107.3	Semi standard non polar	33892256
N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose,1TMS,isomer #1	CC(=O)OCC1OC(OC(C)=O)C(NC(=O)C(N(C(C)=O)[Si](C)(C)C)C(C)(C)SN=O)C(OC(C)=O)C1OC(C)=O	3170.0	Standard non polar	33892256
N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose,1TMS,isomer #1	CC(=O)OCC1OC(OC(C)=O)C(NC(=O)C(N(C(C)=O)[Si](C)(C)C)C(C)(C)SN=O)C(OC(C)=O)C1OC(C)=O	5484.1	Standard polar	33892256
N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose,1TMS,isomer #2	CC(=O)NC(C(=O)N(C1C(OC(C)=O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O)[Si](C)(C)C)C(C)(C)SN=O	3136.2	Semi standard non polar	33892256
N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose,1TMS,isomer #2	CC(=O)NC(C(=O)N(C1C(OC(C)=O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O)[Si](C)(C)C)C(C)(C)SN=O	3094.5	Standard non polar	33892256
N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose,1TMS,isomer #2	CC(=O)NC(C(=O)N(C1C(OC(C)=O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O)[Si](C)(C)C)C(C)(C)SN=O	5401.3	Standard polar	33892256
N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose,2TMS,isomer #1	CC(=O)OCC1OC(OC(C)=O)C(N(C(=O)C(N(C(C)=O)[Si](C)(C)C)C(C)(C)SN=O)[Si](C)(C)C)C(OC(C)=O)C1OC(C)=O	3145.3	Semi standard non polar	33892256
N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose,2TMS,isomer #1	CC(=O)OCC1OC(OC(C)=O)C(N(C(=O)C(N(C(C)=O)[Si](C)(C)C)C(C)(C)SN=O)[Si](C)(C)C)C(OC(C)=O)C1OC(C)=O	3211.1	Standard non polar	33892256
N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose,2TMS,isomer #1	CC(=O)OCC1OC(OC(C)=O)C(N(C(=O)C(N(C(C)=O)[Si](C)(C)C)C(C)(C)SN=O)[Si](C)(C)C)C(OC(C)=O)C1OC(C)=O	4818.3	Standard polar	33892256
N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose,1TBDMS,isomer #1	CC(=O)OCC1OC(OC(C)=O)C(NC(=O)C(N(C(C)=O)[Si](C)(C)C(C)(C)C)C(C)(C)SN=O)C(OC(C)=O)C1OC(C)=O	3344.3	Semi standard non polar	33892256
N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose,1TBDMS,isomer #1	CC(=O)OCC1OC(OC(C)=O)C(NC(=O)C(N(C(C)=O)[Si](C)(C)C(C)(C)C)C(C)(C)SN=O)C(OC(C)=O)C1OC(C)=O	3330.5	Standard non polar	33892256
N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose,1TBDMS,isomer #1	CC(=O)OCC1OC(OC(C)=O)C(NC(=O)C(N(C(C)=O)[Si](C)(C)C(C)(C)C)C(C)(C)SN=O)C(OC(C)=O)C1OC(C)=O	5362.2	Standard polar	33892256
N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose,1TBDMS,isomer #2	CC(=O)NC(C(=O)N(C1C(OC(C)=O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O)[Si](C)(C)C(C)(C)C)C(C)(C)SN=O	3388.6	Semi standard non polar	33892256
N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose,1TBDMS,isomer #2	CC(=O)NC(C(=O)N(C1C(OC(C)=O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O)[Si](C)(C)C(C)(C)C)C(C)(C)SN=O	3268.6	Standard non polar	33892256
N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose,1TBDMS,isomer #2	CC(=O)NC(C(=O)N(C1C(OC(C)=O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O)[Si](C)(C)C(C)(C)C)C(C)(C)SN=O	5298.4	Standard polar	33892256
N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose,2TBDMS,isomer #1	CC(=O)OCC1OC(OC(C)=O)C(N(C(=O)C(N(C(C)=O)[Si](C)(C)C(C)(C)C)C(C)(C)SN=O)[Si](C)(C)C(C)(C)C)C(OC(C)=O)C1OC(C)=O	3624.5	Semi standard non polar	33892256
N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose,2TBDMS,isomer #1	CC(=O)OCC1OC(OC(C)=O)C(N(C(=O)C(N(C(C)=O)[Si](C)(C)C(C)(C)C)C(C)(C)SN=O)[Si](C)(C)C(C)(C)C)C(OC(C)=O)C1OC(C)=O	3534.9	Standard non polar	33892256
N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose,2TBDMS,isomer #1	CC(=O)OCC1OC(OC(C)=O)C(N(C(=O)C(N(C(C)=O)[Si](C)(C)C(C)(C)C)C(C)(C)SN=O)[Si](C)(C)C(C)(C)C)C(OC(C)=O)C1OC(C)=O	4811.5	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose 10V, Positive-QTOF	splash10-005l-0000910000-2daaeffb3f066626d0df	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose 20V, Positive-QTOF	splash10-001m-0201930000-7a61abff959d6b9a2e25	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose 40V, Positive-QTOF	splash10-03fu-5902700000-a2260e658dd502ce9c71	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose 10V, Negative-QTOF	splash10-03di-9000000000-de71c2e791be3abf0b76	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose 20V, Negative-QTOF	splash10-03di-9000000000-77c5d87c5f378c181dc7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose 40V, Negative-QTOF	splash10-03di-9000000000-b3e9670d821179510969	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4168808

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4988604

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose (HMDB0245580)

MOL for HMDB0245580 (N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose)

3D MOL for HMDB0245580 (N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose)

3D SDF for HMDB0245580 (N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose)

3D-SDF for HMDB0245580 (N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose)

PDB for HMDB0245580 (N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose)

3D PDB for HMDB0245580 (N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose)

SMILES for HMDB0245580 (N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose)

INCHI for HMDB0245580 (N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose)

Structure for HMDB0245580 (N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose)

3D Structure for HMDB0245580 (N-(S-Nitroso-N-acetyl-D,L-penicillamine)-2-amino-2-deoxy-1,3,4,6-tetra-O-acetyl-beta-D-glucopyranose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra

NMR Spectra