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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:02:37 UTC

Update Date

2021-09-26 22:58:58 UTC

HMDB ID

HMDB0248614

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Hydroxy-2-(N-isopropoxybiphenyl-4-ylsulfonamido)acetamide

Description

ARP 100, also known as ARP-100, belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review very few articles have been published on ARP 100. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-hydroxy-2-(n-isopropoxybiphenyl-4-ylsulfonamido)acetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Hydroxy-2-(N-isopropoxybiphenyl-4-ylsulfonamido)acetamide 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


  Mrv0541 05031419242D          

 25 26  0  0  0  0            999 V2000
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    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
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    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
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 17  2  0  0  0  0
 19 12  1  0  0  0  0
 20 17  1  0  0  0  0
 18 21  1  4  0  0  0
 24 13  1  0  0  0  0
 24 19  1  0  0  0  0
 25 16  1  0  0  0  0
 25 19  1  0  0  0  0
 25 22  2  0  0  0  0
 25 23  2  0  0  0  0
M  END

HMDB0248614
     RDKit          3D
N-Hydroxy-2-(N-isopropoxybiphenyl-4-ylsulfonamido)acetamide
 45 46  0  0  0  0  0  0  0  0999 V2000
   -5.7927   -0.9573   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5008   -1.2941    0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7722   -2.1828    1.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8302   -0.1551    0.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005   -0.0527    0.4446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5149    1.2272   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346    1.2617   -1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568    0.2885   -2.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    2.2215   -1.5296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497    3.2542   -0.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081   -0.1917    1.6579 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.5537    0.8581    2.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5525   -1.5261    2.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302   -0.0972    1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758    1.0671    1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584    1.1225    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729    0.0013    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2437    0.0421   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0961   -1.0293   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4005   -0.9518   -0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8390    0.2180   -1.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9867    1.2968   -1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    1.2102   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597   -1.1759    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833   -1.2159    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2214   -1.9141   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4934   -0.5083    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6039   -0.3255   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8859   -1.8815   -0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0069   -2.9936    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8584   -1.6187    2.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7535   -2.7274    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0986    1.9466    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5617    1.5476   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634    0.6250   -3.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3356    4.0054   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4617    1.9401    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851    2.0638    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593   -1.9466    0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0883   -1.7815   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8640    0.2707   -1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3086    2.2167   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041    2.0426   -1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437   -2.0506   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991   -2.1503    0.5362 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
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  1  0
 24 25  2  0
 25 14  1  0
 23 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  6 33  1  0
  6 34  1  0
  8 35  1  0
 10 36  1  0
 15 37  1  0
 16 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
M  END


  Mrv0541 05031419242D          

 25 26  0  0  0  0            999 V2000
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    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
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    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
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 17  2  0  0  0  0
 19 12  1  0  0  0  0
 20 17  1  0  0  0  0
 18 21  1  4  0  0  0
 24 13  1  0  0  0  0
 24 19  1  0  0  0  0
 25 16  1  0  0  0  0
 25 19  1  0  0  0  0
 25 22  2  0  0  0  0
 25 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248614

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)ON(CC(O)=NO)S(=O)(=O)C1=CC=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2O5S/c1-13(2)24-19(12-17(20)18-21)25(22,23)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,21H,12H2,1-2H3,(H,18,20)

> <INCHI_KEY>
PHGLPDURIUEELR-UHFFFAOYSA-N

> <FORMULA>
C17H20N2O5S

> <MOLECULAR_WEIGHT>
364.416

> <EXACT_MASS>
364.10929245

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.86797740313082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-hydroxy2-[N-(propan-2-yloxy)4-phenylbenzenesulfonamido]ethanimidic acid

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
3.0858030823333324

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.837134617446997

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.659563058468073

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3135981449940862

> <JCHEM_POLAR_SURFACE_AREA>
99.42999999999999

> <JCHEM_REFRACTIVITY>
93.85619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-hydroxy2-(N-isopropoxy4-phenylbenzenesulfonamido)ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248614
     RDKit          3D
N-Hydroxy-2-(N-isopropoxybiphenyl-4-ylsulfonamido)acetamide
 45 46  0  0  0  0  0  0  0  0999 V2000
   -5.7927   -0.9573   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5008   -1.2941    0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7722   -2.1828    1.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8302   -0.1551    0.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005   -0.0527    0.4446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5149    1.2272   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346    1.2617   -1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568    0.2885   -2.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    2.2215   -1.5296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497    3.2542   -0.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081   -0.1917    1.6579 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.5537    0.8581    2.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5525   -1.5261    2.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302   -0.0972    1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758    1.0671    1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584    1.1225    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729    0.0013    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2437    0.0421   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0961   -1.0293   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4005   -0.9518   -0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8390    0.2180   -1.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9867    1.2968   -1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    1.2102   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597   -1.1759    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833   -1.2159    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2214   -1.9141   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4934   -0.5083    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6039   -0.3255   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8859   -1.8815   -0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0069   -2.9936    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8584   -1.6187    2.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7535   -2.7274    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0986    1.9466    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5617    1.5476   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634    0.6250   -3.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3356    4.0054   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4617    1.9401    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851    2.0638    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593   -1.9466    0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0883   -1.7815   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8640    0.2707   -1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3086    2.2167   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041    2.0426   -1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437   -2.0506   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991   -2.1503    0.5362 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
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  1  0
 24 25  2  0
 25 14  1  0
 23 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  6 33  1  0
  6 34  1  0
  8 35  1  0
 10 36  1  0
 15 37  1  0
 16 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
M  END

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   25  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   14                                                       
CONECT    7    5   14                                                       
CONECT    8   10   15                                                       
CONECT    9   11   15                                                       
CONECT   10    8   16                                                       
CONECT   11    9   16                                                       
CONECT   12   17   19                                                       
CONECT   13    1    2   24                                                  
CONECT   14    6    7   15                                                  
CONECT   15    8    9   14                                                  
CONECT   16   10   11   25                                                  
CONECT   17   12   18   20                                                  
CONECT   18   17   21                                                       
CONECT   19   12   24   25                                                  
CONECT   20   17                                                            
CONECT   21   18                                                            
CONECT   22   25                                                            
CONECT   23   25                                                            
CONECT   24   13   19                                                       
CONECT   25   16   19   22   23                                             
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0248614
HETATM    1  C1  UNL     1      -5.793  -0.957  -0.152  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.501  -1.294   0.563  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.772  -2.183   1.747  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.830  -0.155   0.997  1.00  0.00           O  
HETATM    5  N1  UNL     1      -2.600  -0.053   0.445  1.00  0.00           N  
HETATM    6  C4  UNL     1      -2.515   1.227  -0.212  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.635   1.262  -1.386  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.657   0.288  -2.387  1.00  0.00           O  
HETATM    9  N2  UNL     1      -0.795   2.221  -1.530  1.00  0.00           N  
HETATM   10  O3  UNL     1      -0.650   3.254  -0.646  1.00  0.00           O  
HETATM   11  S1  UNL     1      -1.408  -0.192   1.658  1.00  0.00           S  
HETATM   12  O4  UNL     1      -1.554   0.858   2.727  1.00  0.00           O  
HETATM   13  O5  UNL     1      -1.552  -1.526   2.376  1.00  0.00           O  
HETATM   14  C6  UNL     1       0.230  -0.097   1.064  1.00  0.00           C  
HETATM   15  C7  UNL     1       0.976   1.067   1.064  1.00  0.00           C  
HETATM   16  C8  UNL     1       2.258   1.123   0.590  1.00  0.00           C  
HETATM   17  C9  UNL     1       2.873   0.001   0.082  1.00  0.00           C  
HETATM   18  C10 UNL     1       4.244   0.042  -0.429  1.00  0.00           C  
HETATM   19  C11 UNL     1       5.096  -1.029  -0.363  1.00  0.00           C  
HETATM   20  C12 UNL     1       6.400  -0.952  -0.862  1.00  0.00           C  
HETATM   21  C13 UNL     1       6.839   0.218  -1.431  1.00  0.00           C  
HETATM   22  C14 UNL     1       5.987   1.297  -1.500  1.00  0.00           C  
HETATM   23  C15 UNL     1       4.685   1.210  -0.998  1.00  0.00           C  
HETATM   24  C16 UNL     1       2.160  -1.176   0.066  1.00  0.00           C  
HETATM   25  C17 UNL     1       0.883  -1.216   0.542  1.00  0.00           C  
HETATM   26  H1  UNL     1      -6.221  -1.914  -0.512  1.00  0.00           H  
HETATM   27  H2  UNL     1      -6.493  -0.508   0.582  1.00  0.00           H  
HETATM   28  H3  UNL     1      -5.604  -0.325  -1.026  1.00  0.00           H  
HETATM   29  H4  UNL     1      -3.886  -1.881  -0.148  1.00  0.00           H  
HETATM   30  H5  UNL     1      -4.007  -2.994   1.841  1.00  0.00           H  
HETATM   31  H6  UNL     1      -4.858  -1.619   2.698  1.00  0.00           H  
HETATM   32  H7  UNL     1      -5.754  -2.727   1.637  1.00  0.00           H  
HETATM   33  H8  UNL     1      -2.099   1.947   0.541  1.00  0.00           H  
HETATM   34  H9  UNL     1      -3.562   1.548  -0.474  1.00  0.00           H  
HETATM   35  H10 UNL     1      -1.763   0.625  -3.335  1.00  0.00           H  
HETATM   36  H11 UNL     1      -1.336   4.005  -0.588  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.462   1.940   1.477  1.00  0.00           H  
HETATM   38  H13 UNL     1       2.785   2.064   0.619  1.00  0.00           H  
HETATM   39  H14 UNL     1       4.759  -1.947   0.080  1.00  0.00           H  
HETATM   40  H15 UNL     1       7.088  -1.781  -0.821  1.00  0.00           H  
HETATM   41  H16 UNL     1       7.864   0.271  -1.821  1.00  0.00           H  
HETATM   42  H17 UNL     1       6.309   2.217  -1.938  1.00  0.00           H  
HETATM   43  H18 UNL     1       4.004   2.043  -1.043  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.644  -2.051  -0.332  1.00  0.00           H  
HETATM   45  H20 UNL     1       0.299  -2.150   0.536  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4   29
CONECT    3   30   31   32
CONECT    4    5
CONECT    5    6   11
CONECT    6    7   33   34
CONECT    7    8    9    9
CONECT    8   35
CONECT    9   10
CONECT   10   36
CONECT   11   12   12   13   13
CONECT   11   14
CONECT   14   15   15   25
CONECT   15   16   37
CONECT   16   17   17   38
CONECT   17   18   24
CONECT   18   19   19   23
CONECT   19   20   39
CONECT   20   21   21   40
CONECT   21   22   41
CONECT   22   23   23   42
CONECT   23   43
CONECT   24   25   25   44
CONECT   25   45
END

HMDB0248614
     RDKit          3D
N-Hydroxy-2-(N-isopropoxybiphenyl-4-ylsulfonamido)acetamide
 45 46  0  0  0  0  0  0  0  0999 V2000
   -5.7927   -0.9573   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5008   -1.2941    0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7722   -2.1828    1.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8302   -0.1551    0.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005   -0.0527    0.4446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5149    1.2272   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346    1.2617   -1.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568    0.2885   -2.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    2.2215   -1.5296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497    3.2542   -0.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081   -0.1917    1.6579 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.5537    0.8581    2.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5525   -1.5261    2.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302   -0.0972    1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758    1.0671    1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584    1.1225    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729    0.0013    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2437    0.0421   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0961   -1.0293   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4005   -0.9518   -0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8390    0.2180   -1.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9867    1.2968   -1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    1.2102   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597   -1.1759    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833   -1.2159    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2214   -1.9141   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4934   -0.5083    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6039   -0.3255   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8859   -1.8815   -0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0069   -2.9936    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8584   -1.6187    2.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7535   -2.7274    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0986    1.9466    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5617    1.5476   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634    0.6250   -3.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3356    4.0054   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4617    1.9401    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851    2.0638    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593   -1.9466    0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0883   -1.7815   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8640    0.2707   -1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3086    2.2167   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041    2.0426   -1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437   -2.0506   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991   -2.1503    0.5362 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
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  1  0
 24 25  2  0
 25 14  1  0
 23 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  6 33  1  0
  6 34  1  0
  8 35  1  0
 10 36  1  0
 15 37  1  0
 16 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
ARP-100	MeSH
N-Hydroxy-2-((4-phenylphenyl)sulfonylpropan-2-yloxyamino)acetamide	MeSH
N-Hydroxy2-[N-(propan-2-yloxy)[1,1'-biphenyl]-4-sulfonamido]ethanimidate	Generator
N-Hydroxy2-[N-(propan-2-yloxy)[1,1'-biphenyl]-4-sulphonamido]ethanimidate	Generator
N-Hydroxy2-[N-(propan-2-yloxy)[1,1'-biphenyl]-4-sulphonamido]ethanimidic acid	Generator

Chemical Formula

C₁₇H₂₀N₂O₅S

Average Molecular Weight

364.416

Monoisotopic Molecular Weight

364.10929245

IUPAC Name

N-hydroxy2-[N-(propan-2-yloxy)4-phenylbenzenesulfonamido]ethanimidic acid

Traditional Name

N-hydroxy2-(N-isopropoxy4-phenylbenzenesulfonamido)ethanimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)ON(CC(O)=NO)S(=O)(=O)C1=CC=C(C=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C17H20N2O5S/c1-13(2)24-19(12-17(20)18-21)25(22,23)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,21H,12H2,1-2H3,(H,18,20)

InChI Key

PHGLPDURIUEELR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Alpha-amino acid or derivatives
Benzenesulfonamide
Benzenesulfonyl group
Organic sulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Hydroxamic acid
Carboxylic acid derivative
N-organohydroxylamine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxide
Organic oxygen compound
Organosulfur compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	2.39	ALOGPS
logP	3.09	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.66	ChemAxon
pKa (Strongest Basic)	-0.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	99.43 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	93.86 m³·mol⁻¹	ChemAxon
Polarizability	36.87 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	189.068	30932474
DeepCCS	[M-H]-	186.621	30932474
DeepCCS	[M-2H]-	221.001	30932474
DeepCCS	[M+Na]+	196.607	30932474
AllCCS	[M+H]+	184.9	32859911
AllCCS	[M+H-H2O]+	182.0	32859911
AllCCS	[M+NH4]+	187.5	32859911
AllCCS	[M+Na]+	188.3	32859911
AllCCS	[M-H]-	182.4	32859911
AllCCS	[M+Na-2H]-	182.7	32859911
AllCCS	[M+HCOO]-	183.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Hydroxy-2-(N-isopropoxybiphenyl-4-ylsulfonamido)acetamide	CC(C)ON(CC(O)=NO)S(=O)(=O)C1=CC=C(C=C1)C1=CC=CC=C1	4650.2	Standard polar	33892256
N-Hydroxy-2-(N-isopropoxybiphenyl-4-ylsulfonamido)acetamide	CC(C)ON(CC(O)=NO)S(=O)(=O)C1=CC=C(C=C1)C1=CC=CC=C1	3038.7	Standard non polar	33892256
N-Hydroxy-2-(N-isopropoxybiphenyl-4-ylsulfonamido)acetamide	CC(C)ON(CC(O)=NO)S(=O)(=O)C1=CC=C(C=C1)C1=CC=CC=C1	2992.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Hydroxy-2-(N-isopropoxybiphenyl-4-ylsulfonamido)acetamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-9163000000-8926d66095d5903665c0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Hydroxy-2-(N-isopropoxybiphenyl-4-ylsulfonamido)acetamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Hydroxy-2-(N-isopropoxybiphenyl-4-ylsulfonamido)acetamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Hydroxy-2-(N-isopropoxybiphenyl-4-ylsulfonamido)acetamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Hydroxy-2-(N-isopropoxybiphenyl-4-ylsulfonamido)acetamide 10V, Positive-QTOF	splash10-014i-0039000000-046dd41ed5d2151ef90e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Hydroxy-2-(N-isopropoxybiphenyl-4-ylsulfonamido)acetamide 20V, Positive-QTOF	splash10-066r-1966000000-24031012964bb4eb3b91	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Hydroxy-2-(N-isopropoxybiphenyl-4-ylsulfonamido)acetamide 40V, Positive-QTOF	splash10-0pb9-0920000000-40a0de1647e43823a7f3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Hydroxy-2-(N-isopropoxybiphenyl-4-ylsulfonamido)acetamide 10V, Negative-QTOF	splash10-0006-0092000000-bceb5cc87ae7ab5334e8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Hydroxy-2-(N-isopropoxybiphenyl-4-ylsulfonamido)acetamide 20V, Negative-QTOF	splash10-014l-1192000000-893005493a578e1cfc9d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Hydroxy-2-(N-isopropoxybiphenyl-4-ylsulfonamido)acetamide 40V, Negative-QTOF	splash10-014i-0490000000-3acde8ec6259f0625284	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

8219885

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10044321

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-Hydroxy-2-(N-isopropoxybiphenyl-4-ylsulfonamido)acetamide (HMDB0248614)

MOL for HMDB0248614 (N-Hydroxy-2-(N-isopropoxybiphenyl-4-ylsulfonamido)acetamide)

3D MOL for HMDB0248614 (N-Hydroxy-2-(N-isopropoxybiphenyl-4-ylsulfonamido)acetamide)

3D SDF for HMDB0248614 (N-Hydroxy-2-(N-isopropoxybiphenyl-4-ylsulfonamido)acetamide)

3D-SDF for HMDB0248614 (N-Hydroxy-2-(N-isopropoxybiphenyl-4-ylsulfonamido)acetamide)

PDB for HMDB0248614 (N-Hydroxy-2-(N-isopropoxybiphenyl-4-ylsulfonamido)acetamide)

3D PDB for HMDB0248614 (N-Hydroxy-2-(N-isopropoxybiphenyl-4-ylsulfonamido)acetamide)

SMILES for HMDB0248614 (N-Hydroxy-2-(N-isopropoxybiphenyl-4-ylsulfonamido)acetamide)

INCHI for HMDB0248614 (N-Hydroxy-2-(N-isopropoxybiphenyl-4-ylsulfonamido)acetamide)

Structure for HMDB0248614 (N-Hydroxy-2-(N-isopropoxybiphenyl-4-ylsulfonamido)acetamide)

3D Structure for HMDB0248614 (N-Hydroxy-2-(N-isopropoxybiphenyl-4-ylsulfonamido)acetamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra