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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:47:17 UTC

Update Date

2021-09-26 23:01:00 UTC

HMDB ID

HMDB0249875

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Hydroxy-2(R)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)amino]-3-methylbutanamide hydrochloride

Description

N-hydroxy3-methyl-2-{N-[(pyridin-3-yl)methyl]4-methoxybenzenesulfonamido}butanimidic acid belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on N-hydroxy3-methyl-2-{N-[(pyridin-3-yl)methyl]4-methoxybenzenesulfonamido}butanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-hydroxy-2(r)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)amino]-3-methylbutanamide hydrochloride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Hydroxy-2(R)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)amino]-3-methylbutanamide hydrochloride 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


  Mrv1652309112108472D          

 27 28  0  0  0  0            999 V2000
   -0.1914   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    0.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    1.0974    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0249875
     RDKit          3D
N-Hydroxy-2(R)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)amino]-3-methylbutanami...
 50 51  0  0  0  0  0  0  0  0999 V2000
    6.6143    2.0261   -1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    0.7394   -0.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495    0.4353   -0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339   -0.8221   -0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616   -1.0657   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9692   -0.0585   -1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126   -0.3307   -1.1004 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.0765   -1.4417   -2.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    0.8870   -1.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152   -0.3469    0.3665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543    0.9066    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681    1.9344    0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600    3.0220   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201    3.9907   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3377    3.8714    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544    2.8378    1.1809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074    1.8835    1.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -1.2326    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7412   -1.0290    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -0.3370   -0.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215   -1.5193    0.6154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0474   -1.9870    1.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -2.6716    1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779   -3.4824   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363   -3.3433    1.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885    1.2087   -1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419    1.4558   -1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6767    2.1730   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0415    2.8331   -0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6685    2.0518   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9358   -1.6244   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871   -2.0465   -0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596    1.3311    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921    0.6439    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250    3.1666   -0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9464    4.8269   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102    4.6029    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9072    1.1081    2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6604   -0.8505    1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6492   -0.9586   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0868   -2.4655    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032   -2.9143    1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012   -3.2572   -1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667   -4.5628    0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684   -3.5804   -0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657   -3.8253    1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367   -4.1062    2.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709   -2.5600    2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818    2.0259   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200    2.4576   -1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 18 23  1  0
 23 24  1  0
 23 25  1  0
  6 26  1  0
 26 27  2  0
 27  3  1  0
 17 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
M  END


  Mrv1652309112108472D          

 27 28  0  0  0  0            999 V2000
   -0.1914   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    0.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    1.0974    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249875

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)S(=O)(=O)N(CC1=CN=CC=C1)C(C(C)C)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)

> <INCHI_KEY>
BSIZUMJRKYHEBR-UHFFFAOYSA-N

> <FORMULA>
C18H23N3O5S

> <MOLECULAR_WEIGHT>
393.46

> <EXACT_MASS>
393.135842027

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.90205253447374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-hydroxy-3-methyl-2-{N-[(pyridin-3-yl)methyl]4-methoxybenzenesulfonamido}butanamide

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.4998765726666674

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.754762951881336

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.709732730609344

> <JCHEM_PKA_STRONGEST_BASIC>
4.8080986786943045

> <JCHEM_POLAR_SURFACE_AREA>
108.83

> <JCHEM_REFRACTIVITY>
100.0891

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-hydroxy-3-methyl-2-[N-(pyridin-3-ylmethyl)4-methoxybenzenesulfonamido]butanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249875
     RDKit          3D
N-Hydroxy-2(R)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)amino]-3-methylbutanami...
 50 51  0  0  0  0  0  0  0  0999 V2000
    6.6143    2.0261   -1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    0.7394   -0.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495    0.4353   -0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339   -0.8221   -0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616   -1.0657   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9692   -0.0585   -1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126   -0.3307   -1.1004 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.0765   -1.4417   -2.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    0.8870   -1.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152   -0.3469    0.3665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543    0.9066    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681    1.9344    0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600    3.0220   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201    3.9907   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3377    3.8714    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544    2.8378    1.1809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074    1.8835    1.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -1.2326    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7412   -1.0290    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -0.3370   -0.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215   -1.5193    0.6154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0474   -1.9870    1.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -2.6716    1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779   -3.4824   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363   -3.3433    1.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885    1.2087   -1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419    1.4558   -1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6767    2.1730   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0415    2.8331   -0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6685    2.0518   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9358   -1.6244   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871   -2.0465   -0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596    1.3311    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921    0.6439    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250    3.1666   -0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9464    4.8269   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102    4.6029    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9072    1.1081    2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6604   -0.8505    1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6492   -0.9586   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0868   -2.4655    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032   -2.9143    1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012   -3.2572   -1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667   -4.5628    0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684   -3.5804   -0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657   -3.8253    1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367   -4.1062    2.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709   -2.5600    2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818    2.0259   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200    2.4576   -1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 18 23  1  0
 23 24  1  0
 23 25  1  0
  6 26  1  0
 26 27  2  0
 27  3  1  0
 17 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  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      -0.357  -8.621   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.127  -7.287   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -7.287   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.357  -5.954   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.127  -4.620   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.357  -3.286   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -2.667  -4.620   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      -3.437  -5.954   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       1.183  -5.954   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.953  -7.287   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.493  -7.287   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.263  -5.954   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       5.803  -5.954   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       6.573  -7.287   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.803  -8.621   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.263  -8.621   0.000  0.00  0.00           C+0
HETATM   17  S   UNK     0       1.953  -4.620   0.000  0.00  0.00           S+0
HETATM   18  O   UNK     0       3.286  -5.390   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.619  -3.850   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.723  -3.286   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.953  -1.953   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.723  -0.619   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.263  -0.619   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.033  -1.953   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.263  -3.286   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.033   0.715   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.263   2.048   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    9   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0249875
HETATM    1  C1  UNL     1       6.614   2.026  -1.035  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.106   0.739  -0.822  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.749   0.435  -0.880  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.234  -0.822  -0.682  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.862  -1.066  -0.749  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.969  -0.059  -1.015  1.00  0.00           C  
HETATM    7  S1  UNL     1       0.213  -0.331  -1.100  1.00  0.00           S  
HETATM    8  O2  UNL     1      -0.076  -1.442  -2.066  1.00  0.00           O  
HETATM    9  O3  UNL     1      -0.322   0.887  -1.875  1.00  0.00           O  
HETATM   10  N1  UNL     1      -0.515  -0.347   0.367  1.00  0.00           N  
HETATM   11  C6  UNL     1      -0.354   0.907   1.060  1.00  0.00           C  
HETATM   12  C7  UNL     1      -1.368   1.934   0.814  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.160   3.022  -0.026  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.120   3.991  -0.259  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.338   3.871   0.372  1.00  0.00           C  
HETATM   16  N2  UNL     1      -3.554   2.838   1.181  1.00  0.00           N  
HETATM   17  C11 UNL     1      -2.607   1.884   1.409  1.00  0.00           C  
HETATM   18  C12 UNL     1      -1.409  -1.233   0.895  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.741  -1.029   0.165  1.00  0.00           C  
HETATM   20  O4  UNL     1      -2.644  -0.337  -0.922  1.00  0.00           O  
HETATM   21  N3  UNL     1      -3.922  -1.519   0.615  1.00  0.00           N  
HETATM   22  O5  UNL     1      -5.047  -1.987   1.045  1.00  0.00           O  
HETATM   23  C14 UNL     1      -1.203  -2.672   1.053  1.00  0.00           C  
HETATM   24  C15 UNL     1      -0.978  -3.482  -0.196  1.00  0.00           C  
HETATM   25  C16 UNL     1      -2.336  -3.343   1.809  1.00  0.00           C  
HETATM   26  C17 UNL     1       2.488   1.209  -1.214  1.00  0.00           C  
HETATM   27  C18 UNL     1       3.842   1.456  -1.150  1.00  0.00           C  
HETATM   28  H1  UNL     1       6.677   2.173  -2.155  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.041   2.833  -0.559  1.00  0.00           H  
HETATM   30  H3  UNL     1       7.668   2.052  -0.702  1.00  0.00           H  
HETATM   31  H4  UNL     1       4.936  -1.624  -0.471  1.00  0.00           H  
HETATM   32  H5  UNL     1       2.487  -2.046  -0.592  1.00  0.00           H  
HETATM   33  H6  UNL     1       0.660   1.331   0.828  1.00  0.00           H  
HETATM   34  H7  UNL     1      -0.292   0.644   2.141  1.00  0.00           H  
HETATM   35  H8  UNL     1      -0.225   3.167  -0.526  1.00  0.00           H  
HETATM   36  H9  UNL     1      -1.946   4.827  -0.913  1.00  0.00           H  
HETATM   37  H10 UNL     1      -4.110   4.603   0.216  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.907   1.108   2.085  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.660  -0.851   1.947  1.00  0.00           H  
HETATM   40  H13 UNL     1      -4.649  -0.959  -0.400  1.00  0.00           H  
HETATM   41  H14 UNL     1      -5.087  -2.465   1.887  1.00  0.00           H  
HETATM   42  H15 UNL     1      -0.303  -2.914   1.701  1.00  0.00           H  
HETATM   43  H16 UNL     1      -1.701  -3.257  -1.012  1.00  0.00           H  
HETATM   44  H17 UNL     1      -1.267  -4.563   0.068  1.00  0.00           H  
HETATM   45  H18 UNL     1       0.068  -3.580  -0.504  1.00  0.00           H  
HETATM   46  H19 UNL     1      -3.066  -3.825   1.135  1.00  0.00           H  
HETATM   47  H20 UNL     1      -1.937  -4.106   2.539  1.00  0.00           H  
HETATM   48  H21 UNL     1      -2.771  -2.560   2.458  1.00  0.00           H  
HETATM   49  H22 UNL     1       1.782   2.026  -1.430  1.00  0.00           H  
HETATM   50  H23 UNL     1       4.220   2.458  -1.314  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7   26
CONECT    7    8    8    9    9
CONECT    7   10
CONECT   10   11   18
CONECT   11   12   33   34
CONECT   12   13   13   17
CONECT   13   14   35
CONECT   14   15   15   36
CONECT   15   16   37
CONECT   16   17   17
CONECT   17   38
CONECT   18   19   23   39
CONECT   19   20   20   21
CONECT   21   22   40
CONECT   22   41
CONECT   23   24   25   42
CONECT   24   43   44   45
CONECT   25   46   47   48
CONECT   26   27   27   49
CONECT   27   50
END

HMDB0249875
     RDKit          3D
N-Hydroxy-2(R)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)amino]-3-methylbutanami...
 50 51  0  0  0  0  0  0  0  0999 V2000
    6.6143    2.0261   -1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    0.7394   -0.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495    0.4353   -0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339   -0.8221   -0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616   -1.0657   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9692   -0.0585   -1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126   -0.3307   -1.1004 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.0765   -1.4417   -2.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    0.8870   -1.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152   -0.3469    0.3665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543    0.9066    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681    1.9344    0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600    3.0220   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201    3.9907   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3377    3.8714    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544    2.8378    1.1809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074    1.8835    1.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -1.2326    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7412   -1.0290    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -0.3370   -0.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215   -1.5193    0.6154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0474   -1.9870    1.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -2.6716    1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779   -3.4824   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363   -3.3433    1.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885    1.2087   -1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419    1.4558   -1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6767    2.1730   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0415    2.8331   -0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6685    2.0518   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9358   -1.6244   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871   -2.0465   -0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596    1.3311    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921    0.6439    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250    3.1666   -0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9464    4.8269   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102    4.6029    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9072    1.1081    2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6604   -0.8505    1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6492   -0.9586   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0868   -2.4655    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032   -2.9143    1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012   -3.2572   -1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667   -4.5628    0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684   -3.5804   -0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657   -3.8253    1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367   -4.1062    2.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709   -2.5600    2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818    2.0259   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200    2.4576   -1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 18 23  1  0
 23 24  1  0
 23 25  1  0
  6 26  1  0
 26 27  2  0
 27  3  1  0
 17 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Hydroxy3-methyl-2-{n-[(pyridin-3-yl)methyl]4-methoxybenzenesulfonamido}butanimidate	Generator
N-Hydroxy3-methyl-2-{n-[(pyridin-3-yl)methyl]4-methoxybenzenesulphonamido}butanimidate	Generator
N-Hydroxy3-methyl-2-{n-[(pyridin-3-yl)methyl]4-methoxybenzenesulphonamido}butanimidic acid	Generator
N-Hydroxy-2(R)-[[(4-methoxyphenyl)sulphonyl](3-picolyl)amino]-3-methylbutanamide hydrochloride	Generator

Chemical Formula

C₁₈H₂₃N₃O₅S

Average Molecular Weight

393.46

Monoisotopic Molecular Weight

393.135842027

IUPAC Name

N-hydroxy-3-methyl-2-{N-[(pyridin-3-yl)methyl]4-methoxybenzenesulfonamido}butanamide

Traditional Name

N-hydroxy-3-methyl-2-[N-(pyridin-3-ylmethyl)4-methoxybenzenesulfonamido]butanamide

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)S(=O)(=O)N(CC1=CN=CC=C1)C(C(C)C)C(=O)NO

InChI Identifier

InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)

InChI Key

BSIZUMJRKYHEBR-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Valine and derivatives

Alternative Parents

Substituents

Valine or derivatives
Benzenesulfonamide
Benzenesulfonyl group
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Pyridine
Organosulfonic acid amide
Benzenoid
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Hydroxamic acid
Azacycle
Ether
Organoheterocyclic compound
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	1.02	ALOGPS
logP	1.5	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	8.71	ChemAxon
pKa (Strongest Basic)	4.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	108.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	100.09 m³·mol⁻¹	ChemAxon
Polarizability	38.9 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]+	184.922	30932474
DeepCCS	[M-H]-	182.564	30932474
DeepCCS	[M-2H]-	216.43	30932474
DeepCCS	[M+Na]+	191.658	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Hydroxy-2(R)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)amino]-3-methylbutanamide hydrochloride	COC1=CC=C(C=C1)S(=O)(=O)N(CC1=CN=CC=C1)C(C(C)C)C(=O)NO	4579.2	Standard polar	33892256
N-Hydroxy-2(R)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)amino]-3-methylbutanamide hydrochloride	COC1=CC=C(C=C1)S(=O)(=O)N(CC1=CN=CC=C1)C(C(C)C)C(=O)NO	3054.5	Standard non polar	33892256
N-Hydroxy-2(R)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)amino]-3-methylbutanamide hydrochloride	COC1=CC=C(C=C1)S(=O)(=O)N(CC1=CN=CC=C1)C(C(C)C)C(=O)NO	3034.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Hydroxy-2(R)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)amino]-3-methylbutanamide hydrochloride,1TMS,isomer #1	COC1=CC=C(S(=O)(=O)N(CC2=CC=CN=C2)C(C(=O)N(O)[Si](C)(C)C)C(C)C)C=C1	3122.7	Semi standard non polar	33892256
N-Hydroxy-2(R)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)amino]-3-methylbutanamide hydrochloride,1TMS,isomer #1	COC1=CC=C(S(=O)(=O)N(CC2=CC=CN=C2)C(C(=O)N(O)[Si](C)(C)C)C(C)C)C=C1	3102.5	Standard non polar	33892256
N-Hydroxy-2(R)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)amino]-3-methylbutanamide hydrochloride,1TMS,isomer #1	COC1=CC=C(S(=O)(=O)N(CC2=CC=CN=C2)C(C(=O)N(O)[Si](C)(C)C)C(C)C)C=C1	4402.5	Standard polar	33892256
N-Hydroxy-2(R)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)amino]-3-methylbutanamide hydrochloride,1TBDMS,isomer #1	COC1=CC=C(S(=O)(=O)N(CC2=CC=CN=C2)C(C(=O)N(O)[Si](C)(C)C(C)(C)C)C(C)C)C=C1	3406.6	Semi standard non polar	33892256
N-Hydroxy-2(R)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)amino]-3-methylbutanamide hydrochloride,1TBDMS,isomer #1	COC1=CC=C(S(=O)(=O)N(CC2=CC=CN=C2)C(C(=O)N(O)[Si](C)(C)C(C)(C)C)C(C)C)C=C1	3277.6	Standard non polar	33892256
N-Hydroxy-2(R)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)amino]-3-methylbutanamide hydrochloride,1TBDMS,isomer #1	COC1=CC=C(S(=O)(=O)N(CC2=CC=CN=C2)C(C(=O)N(O)[Si](C)(C)C(C)(C)C)C(C)C)C=C1	4379.9	Standard 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(R)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)amino]-3-methylbutanamide hydrochloride GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9312000000-f8f70f701d077b49b9e5	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Hydroxy-2(R)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)amino]-3-methylbutanamide hydrochloride GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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(R)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)amino]-3-methylbutanamide hydrochloride 10V, Positive-QTOF	splash10-0006-0229000000-64393501bec5b6a5bf09	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Hydroxy-2(R)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)amino]-3-methylbutanamide hydrochloride 20V, Positive-QTOF	splash10-0596-2912000000-a64a34e4667466a530b0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Hydroxy-2(R)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)amino]-3-methylbutanamide hydrochloride 40V, Positive-QTOF	splash10-0a4l-5920000000-2669362901b4afc0429f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Hydroxy-2(R)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)amino]-3-methylbutanamide hydrochloride 10V, Negative-QTOF	splash10-0006-0009000000-f88344de562d3e142d14	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Hydroxy-2(R)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)amino]-3-methylbutanamide hydrochloride 20V, Negative-QTOF	splash10-0536-1229000000-0f12201a1661682fcf70	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Hydroxy-2(R)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)amino]-3-methylbutanamide hydrochloride 40V, Negative-QTOF	splash10-0bu0-0690000000-498f0ab44a44f3e8b038	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

3817436

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4626827

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(R)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)amino]-3-methylbutanamide hydrochloride (HMDB0249875)

MOL for HMDB0249875 (N-Hydroxy-2(R)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)amino]-3-methylbutanamide hydrochloride)

3D MOL for HMDB0249875 (N-Hydroxy-2(R)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)amino]-3-methylbutanamide hydrochloride)

3D SDF for HMDB0249875 (N-Hydroxy-2(R)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)amino]-3-methylbutanamide hydrochloride)

3D-SDF for HMDB0249875 (N-Hydroxy-2(R)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)amino]-3-methylbutanamide hydrochloride)

PDB for HMDB0249875 (N-Hydroxy-2(R)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)amino]-3-methylbutanamide hydrochloride)

3D PDB for HMDB0249875 (N-Hydroxy-2(R)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)amino]-3-methylbutanamide hydrochloride)

SMILES for HMDB0249875 (N-Hydroxy-2(R)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)amino]-3-methylbutanamide hydrochloride)

INCHI for HMDB0249875 (N-Hydroxy-2(R)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)amino]-3-methylbutanamide hydrochloride)

Structure for HMDB0249875 (N-Hydroxy-2(R)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)amino]-3-methylbutanamide hydrochloride)

3D Structure for HMDB0249875 (N-Hydroxy-2(R)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)amino]-3-methylbutanamide hydrochloride)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra