Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:41:41 UTC

Update Date

2021-09-26 23:17:34 UTC

HMDB ID

HMDB0259788

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Vercirnon

Description

4-tert-butyl-N-[4-chloro-2-(1-oxo-1λ⁵-pyridine-4-carbonyl)phenyl]benzene-1-sulfonamide belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group. Based on a literature review very few articles have been published on 4-tert-butyl-N-[4-chloro-2-(1-oxo-1λ⁵-pyridine-4-carbonyl)phenyl]benzene-1-sulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Vercirnon is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Vercirnon 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


  Mrv1652309122100422D          

 30 32  0  0  0  0            999 V2000
    0.7145   -2.8875    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
   -0.1105   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -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
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    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
   -2.1434   -9.4875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.9625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 O   0  5  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
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  CHG  2  27   1  30  -1
M  END

HMDB0259788
     RDKit          3D
Vercirnon
 51 53  0  0  0  0  0  0  0  0999 V2000
   -6.2743    0.4584    1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6783    0.4725   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9433    1.8483   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4535   -0.5299   -1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2572    0.1020   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214    0.7863   -0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986    0.3582   -0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563   -0.7845   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180   -1.5213    0.0977 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.1709   -2.9333    0.6519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -1.8096   -1.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981   -0.7471    0.9684 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8190    0.5057    0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2455    1.7301    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350    2.9086    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606    2.8664    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1541    4.3390   -0.0126 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8789    1.6108    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2047    0.4348    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8789   -0.8129    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2391   -1.8703    0.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2240   -1.0803   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8214   -0.3746   -1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1477   -0.6419   -1.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8677   -1.5852   -0.7831 N   0  0  0  0  0  4  0  0  0  0  0  0
    9.1611   -1.8289   -1.1653 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.2586   -2.2800    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9738   -2.0621    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6209   -1.4645    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9232   -1.0409    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8465    1.2844    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3939    0.5680    1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0578   -0.5000    1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6677    2.6572   -0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4532    1.9824   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0665    1.9276   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7551   -1.0323   -1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9164   -1.3140   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2257   -0.0152   -1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480    1.7063   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975    0.9015   -1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -1.1937    1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689    1.7974    0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831    3.8669    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    1.6734    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195    0.3921   -1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6059   -0.0679   -2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8497   -3.0594    0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531   -2.5910    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106   -2.3911    1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6893   -1.6465    1.0279 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
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
  8 29  1  0
 29 30  2  0
 30  5  1  0
 19 13  1  0
 28 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  4 39  1  0
  6 40  1  0
  7 41  1  0
 12 42  1  0
 14 43  1  0
 15 44  1  0
 18 45  1  0
 23 46  1  0
 24 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
M  CHG  2  25   1  26  -1
M  END


  Mrv1652309122100422D          

 30 32  0  0  0  0            999 V2000
    0.7145   -2.8875    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
   -0.1105   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -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
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    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
   -2.1434   -9.4875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.9625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 O   0  5  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
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  CHG  2  27   1  30  -1
M  END
> <DATABASE_ID>
HMDB0259788

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC1=C(C=C(Cl)C=C1)C(=O)C1=CC=[N+]([O-])C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3

> <INCHI_KEY>
JRWROCIMSDXGOZ-UHFFFAOYSA-N

> <FORMULA>
C22H21ClN2O4S

> <MOLECULAR_WEIGHT>
444.93

> <EXACT_MASS>
444.091056

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
45.014488025672506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(4-tert-butylbenzenesulfonamido)-5-chlorobenzoyl]pyridin-1-ium-1-olate

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
3.591535729666667

> <ALOGPS_LOGS>
-6.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.302428870472769

> <JCHEM_PKA_STRONGEST_BASIC>
0.5021399253742866

> <JCHEM_POLAR_SURFACE_AREA>
90.18

> <JCHEM_REFRACTIVITY>
118.09179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.61e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(4-tert-butylbenzenesulfonamido)-5-chlorobenzoyl]pyridin-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259788
     RDKit          3D
Vercirnon
 51 53  0  0  0  0  0  0  0  0999 V2000
   -6.2743    0.4584    1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6783    0.4725   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9433    1.8483   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4535   -0.5299   -1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2572    0.1020   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214    0.7863   -0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986    0.3582   -0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563   -0.7845   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180   -1.5213    0.0977 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.1709   -2.9333    0.6519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -1.8096   -1.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981   -0.7471    0.9684 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8190    0.5057    0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2455    1.7301    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350    2.9086    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606    2.8664    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1541    4.3390   -0.0126 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8789    1.6108    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2047    0.4348    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8789   -0.8129    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2391   -1.8703    0.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2240   -1.0803   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8214   -0.3746   -1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1477   -0.6419   -1.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8677   -1.5852   -0.7831 N   0  0  0  0  0  4  0  0  0  0  0  0
    9.1611   -1.8289   -1.1653 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.2586   -2.2800    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9738   -2.0621    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6209   -1.4645    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9232   -1.0409    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8465    1.2844    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3939    0.5680    1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0578   -0.5000    1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6677    2.6572   -0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4532    1.9824   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0665    1.9276   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7551   -1.0323   -1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9164   -1.3140   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2257   -0.0152   -1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480    1.7063   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975    0.9015   -1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -1.1937    1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689    1.7974    0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831    3.8669    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    1.6734    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195    0.3921   -1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6059   -0.0679   -2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8497   -3.0594    0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531   -2.5910    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106   -2.3911    1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6893   -1.6465    1.0279 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
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
  8 29  1  0
 29 30  2  0
 30  5  1  0
 19 13  1  0
 28 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  4 39  1  0
  6 40  1  0
  7 41  1  0
 12 42  1  0
 14 43  1  0
 15 44  1  0
 18 45  1  0
 23 46  1  0
 24 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
M  CHG  2  25   1  26  -1
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -5.390   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  C   UNK     0      -0.206  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.874  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       1.334 -13.090   0.000  0.00  0.00           S+0
HETATM   12  O   UNK     0      -0.206 -13.090   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.874 -13.090   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       1.334 -14.630   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.000 -15.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334 -17.710   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   21 Cl   UNK     0      -4.001 -17.710   0.000  0.00  0.00          Cl+0
HETATM   22  C   UNK     0       1.334 -17.710   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667 -20.020   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       1.334 -22.330   0.000  0.00  0.00           N+1
HETATM   28  C   UNK     0      -0.000 -21.560   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.000 -20.020   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.334 -23.870   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18                                                            
CONECT   22   16   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   27                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0259788
HETATM    1  C1  UNL     1      -6.274   0.458   1.176  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.678   0.473  -0.211  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.943   1.848  -0.773  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.454  -0.530  -1.075  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.257   0.102  -0.151  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.221   0.786  -0.754  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.899   0.358  -0.688  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.556  -0.785  -0.009  1.00  0.00           C  
HETATM    9  S1  UNL     1      -0.018  -1.521   0.098  1.00  0.00           S  
HETATM   10  O1  UNL     1      -0.171  -2.933   0.652  1.00  0.00           O  
HETATM   11  O2  UNL     1       0.478  -1.810  -1.355  1.00  0.00           O  
HETATM   12  N1  UNL     1       1.198  -0.747   0.968  1.00  0.00           N  
HETATM   13  C9  UNL     1       1.819   0.506   0.711  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.246   1.730   0.764  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.935   2.909   0.544  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.261   2.866   0.259  1.00  0.00           C  
HETATM   17 CL1  UNL     1       4.154   4.339  -0.013  1.00  0.00          CL  
HETATM   18  C13 UNL     1       3.879   1.611   0.200  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.205   0.435   0.412  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.879  -0.813   0.364  1.00  0.00           C  
HETATM   21  O3  UNL     1       3.239  -1.870   0.725  1.00  0.00           O  
HETATM   22  C16 UNL     1       5.224  -1.080  -0.046  1.00  0.00           C  
HETATM   23  C17 UNL     1       5.821  -0.375  -1.057  1.00  0.00           C  
HETATM   24  C18 UNL     1       7.148  -0.642  -1.411  1.00  0.00           C  
HETATM   25  N2  UNL     1       7.868  -1.585  -0.783  1.00  0.00           N1+
HETATM   26  O4  UNL     1       9.161  -1.829  -1.165  1.00  0.00           O1-
HETATM   27  C19 UNL     1       7.259  -2.280   0.221  1.00  0.00           C  
HETATM   28  C20 UNL     1       5.974  -2.062   0.609  1.00  0.00           C  
HETATM   29  C21 UNL     1      -2.621  -1.464   0.601  1.00  0.00           C  
HETATM   30  C22 UNL     1      -3.923  -1.041   0.533  1.00  0.00           C  
HETATM   31  H1  UNL     1      -5.846   1.284   1.767  1.00  0.00           H  
HETATM   32  H2  UNL     1      -7.394   0.568   1.135  1.00  0.00           H  
HETATM   33  H3  UNL     1      -6.058  -0.500   1.705  1.00  0.00           H  
HETATM   34  H4  UNL     1      -5.668   2.657  -0.071  1.00  0.00           H  
HETATM   35  H5  UNL     1      -5.453   1.982  -1.737  1.00  0.00           H  
HETATM   36  H6  UNL     1      -7.066   1.928  -0.892  1.00  0.00           H  
HETATM   37  H7  UNL     1      -5.755  -1.032  -1.781  1.00  0.00           H  
HETATM   38  H8  UNL     1      -6.916  -1.314  -0.451  1.00  0.00           H  
HETATM   39  H9  UNL     1      -7.226  -0.015  -1.671  1.00  0.00           H  
HETATM   40  H10 UNL     1      -3.448   1.706  -1.310  1.00  0.00           H  
HETATM   41  H11 UNL     1      -1.097   0.901  -1.160  1.00  0.00           H  
HETATM   42  H12 UNL     1       1.569  -1.194   1.884  1.00  0.00           H  
HETATM   43  H13 UNL     1       0.169   1.797   0.994  1.00  0.00           H  
HETATM   44  H14 UNL     1       1.383   3.867   0.605  1.00  0.00           H  
HETATM   45  H15 UNL     1       4.948   1.673   0.009  1.00  0.00           H  
HETATM   46  H16 UNL     1       5.320   0.392  -1.664  1.00  0.00           H  
HETATM   47  H17 UNL     1       7.606  -0.068  -2.218  1.00  0.00           H  
HETATM   48  H18 UNL     1       7.850  -3.059   0.732  1.00  0.00           H  
HETATM   49  H19 UNL     1       5.453  -2.591   1.406  1.00  0.00           H  
HETATM   50  H20 UNL     1      -2.411  -2.391   1.164  1.00  0.00           H  
HETATM   51  H21 UNL     1      -4.689  -1.646   1.028  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4    5
CONECT    3   34   35   36
CONECT    4   37   38   39
CONECT    5    6    6   30
CONECT    6    7   40
CONECT    7    8    8   41
CONECT    8    9   29
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   13   42
CONECT   13   14   14   19
CONECT   14   15   43
CONECT   15   16   16   44
CONECT   16   17   18
CONECT   18   19   19   45
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   23   28
CONECT   23   24   46
CONECT   24   25   25   47
CONECT   25   26   27
CONECT   27   28   28   48
CONECT   28   49
CONECT   29   30   30   50
CONECT   30   51
END

HMDB0259788
     RDKit          3D
Vercirnon
 51 53  0  0  0  0  0  0  0  0999 V2000
   -6.2743    0.4584    1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6783    0.4725   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9433    1.8483   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4535   -0.5299   -1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2572    0.1020   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214    0.7863   -0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986    0.3582   -0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563   -0.7845   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180   -1.5213    0.0977 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.1709   -2.9333    0.6519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -1.8096   -1.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981   -0.7471    0.9684 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8190    0.5057    0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2455    1.7301    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350    2.9086    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606    2.8664    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1541    4.3390   -0.0126 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8789    1.6108    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2047    0.4348    0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8789   -0.8129    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2391   -1.8703    0.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2240   -1.0803   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8214   -0.3746   -1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1477   -0.6419   -1.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8677   -1.5852   -0.7831 N   0  0  0  0  0  4  0  0  0  0  0  0
    9.1611   -1.8289   -1.1653 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.2586   -2.2800    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9738   -2.0621    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6209   -1.4645    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9232   -1.0409    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8465    1.2844    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3939    0.5680    1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0578   -0.5000    1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6677    2.6572   -0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4532    1.9824   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0665    1.9276   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7551   -1.0323   -1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9164   -1.3140   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2257   -0.0152   -1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480    1.7063   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975    0.9015   -1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -1.1937    1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689    1.7974    0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831    3.8669    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    1.6734    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195    0.3921   -1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6059   -0.0679   -2.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8497   -3.0594    0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531   -2.5910    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106   -2.3911    1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6893   -1.6465    1.0279 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
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
  8 29  1  0
 29 30  2  0
 30  5  1  0
 19 13  1  0
 28 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  4 39  1  0
  6 40  1  0
  7 41  1  0
 12 42  1  0
 14 43  1  0
 15 44  1  0
 18 45  1  0
 23 46  1  0
 24 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
M  CHG  2  25   1  26  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Tert-butyl-N-[4-chloro-2-(1-oxo-1-pyridine-4-carbonyl)phenyl]benzene-1-sulphonamide	Generator
CCX282-b	MeSH
Traficet-en	MeSH

Chemical Formula

C₂₂H₂₁ClN₂O₄S

Average Molecular Weight

444.93

Monoisotopic Molecular Weight

444.091056

IUPAC Name

4-[2-(4-tert-butylbenzenesulfonamido)-5-chlorobenzoyl]pyridin-1-ium-1-olate

Traditional Name

4-[2-(4-tert-butylbenzenesulfonamido)-5-chlorobenzoyl]pyridin-1-ium-1-olate

CAS Registry Number

Not Available

SMILES

CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC1=C(C=C(Cl)C=C1)C(=O)C1=CC=[N+]([O-])C=C1

InChI Identifier

InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3

InChI Key

JRWROCIMSDXGOZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl-phenylketones

Alternative Parents

Substituents

Aryl-phenylketone
Benzenesulfonamide
Sulfanilide
Benzenesulfonyl group
Phenylpropane
Pyridine carboxylic acid or derivatives
Benzoyl
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Pyridine
Pyridinium
Organosulfonic acid amide
Heteroaromatic compound
Vinylogous amide
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organoheterocyclic compound
Azacycle
Organosulfur compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic nitrogen compound
Organic salt
Organic zwitterion
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	4.15	ALOGPS
logP	3.59	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	7.3	ChemAxon
pKa (Strongest Basic)	0.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	90.18 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	118.09 m³·mol⁻¹	ChemAxon
Polarizability	45.01 Å³	ChemAxon
Number of Rings	3	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
AllCCS	[M+H]+	202.615	32859911
AllCCS	[M+H-H2O]+	200.222	32859911
AllCCS	[M+Na]+	205.444	32859911
AllCCS	[M+NH4]+	204.815	32859911
AllCCS	[M-H]-	196.617	32859911
AllCCS	[M+Na-2H]-	196.553	32859911
AllCCS	[M+HCOO]-	196.637	32859911
DeepCCS	[M+H]+	197.812	30932474
DeepCCS	[M-H]-	195.417	30932474
DeepCCS	[M-2H]-	228.402	30932474
DeepCCS	[M+Na]+	204.785	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Vercirnon	CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC1=C(C=C(Cl)C=C1)C(=O)C1=CC=[N+]([O-])C=C1	5183.1	Standard polar	33892256
Vercirnon	CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC1=C(C=C(Cl)C=C1)C(=O)C1=CC=[N+]([O-])C=C1	3486.9	Standard non polar	33892256
Vercirnon	CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC1=C(C=C(Cl)C=C1)C(=O)C1=CC=[N+]([O-])C=C1	3791.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Vercirnon,1TMS,isomer #1	CC(C)(C)C1=CC=C(S(=O)(=O)N(C2=CC=C(Cl)C=C2C(=O)C2=CC=[N+]([O-])C=C2)[Si](C)(C)C)C=C1	3335.8	Semi standard non polar	33892256
Vercirnon,1TMS,isomer #1	CC(C)(C)C1=CC=C(S(=O)(=O)N(C2=CC=C(Cl)C=C2C(=O)C2=CC=[N+]([O-])C=C2)[Si](C)(C)C)C=C1	3503.4	Standard non polar	33892256
Vercirnon,1TMS,isomer #1	CC(C)(C)C1=CC=C(S(=O)(=O)N(C2=CC=C(Cl)C=C2C(=O)C2=CC=[N+]([O-])C=C2)[Si](C)(C)C)C=C1	4261.5	Standard polar	33892256
Vercirnon,1TBDMS,isomer #1	CC(C)(C)C1=CC=C(S(=O)(=O)N(C2=CC=C(Cl)C=C2C(=O)C2=CC=[N+]([O-])C=C2)[Si](C)(C)C(C)(C)C)C=C1	3647.5	Semi standard non polar	33892256
Vercirnon,1TBDMS,isomer #1	CC(C)(C)C1=CC=C(S(=O)(=O)N(C2=CC=C(Cl)C=C2C(=O)C2=CC=[N+]([O-])C=C2)[Si](C)(C)C(C)(C)C)C=C1	3717.6	Standard non polar	33892256
Vercirnon,1TBDMS,isomer #1	CC(C)(C)C1=CC=C(S(=O)(=O)N(C2=CC=C(Cl)C=C2C(=O)C2=CC=[N+]([O-])C=C2)[Si](C)(C)C(C)(C)C)C=C1	4254.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Vercirnon GC-MS (Non-derivatized) - 70eV, Positive	splash10-0059-8713900000-bd78c00db7f43de81469	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vercirnon GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

8518913

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Vercirnon (HMDB0259788)

MOL for HMDB0259788 (Vercirnon)

3D MOL for HMDB0259788 (Vercirnon)

3D SDF for HMDB0259788 (Vercirnon)

3D-SDF for HMDB0259788 (Vercirnon)

PDB for HMDB0259788 (Vercirnon)

3D PDB for HMDB0259788 (Vercirnon)

SMILES for HMDB0259788 (Vercirnon)

INCHI for HMDB0259788 (Vercirnon)

Structure for HMDB0259788 (Vercirnon)

3D Structure for HMDB0259788 (Vercirnon)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra