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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:45:53 UTC

Update Date

2021-09-26 23:05:33 UTC

HMDB ID

HMDB0252748

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Glisentide

Description

Glisentide, also known as glypentide or staticum, belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Based on a literature review a small amount of articles have been published on Glisentide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Glisentide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Glisentide 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


  Mrv1652309112112462D          

 31 33  0  0  0  0            999 V2000
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8121   -7.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -7.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -7.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773   -7.0849    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
  3  4  2  0  0  0  0
  4  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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
M  END

HMDB0252748
     RDKit          3D
Glisentide
 58 60  0  0  0  0  0  0  0  0999 V2000
    3.9893    3.9832    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3690    2.7315    0.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4052    1.9768    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530    2.4621    1.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2021    1.7120    2.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5105    0.4947    1.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7814    0.0294    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088    0.7661    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0104    0.1621   -1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4052   -1.0040   -1.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9411    0.7823   -1.7755 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    0.1160   -2.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136   -1.1299   -2.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6173   -0.8568   -1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -0.4958   -1.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143   -0.2481   -0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879   -0.3535    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3906   -0.0143    2.0792 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.6779   -0.4424    3.3698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407    1.4367    2.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088   -0.9893    1.9781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9182   -0.4986    1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8085    0.6214    0.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1111   -1.2239    1.0714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1906   -0.6326    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3710   -1.4887   -0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8552   -1.6787   -1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2800   -1.8299    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4417   -0.7317    1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308   -0.7215    1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -0.9655    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7892    4.7269    0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257    4.2894    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569    3.8038    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347    3.4138    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7533    2.1012    2.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3435   -0.0670    2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0126   -0.9123    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    1.7166   -1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999    0.7852   -3.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904   -0.2097   -3.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521   -1.8319   -1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100   -1.6397   -3.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147   -0.3991   -2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321    0.0304   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -1.9077    2.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3000   -2.1377    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9094    0.3894   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9358   -0.9798   -1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8543   -2.4596   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0936   -2.5703   -1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3325   -0.7605   -1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9167   -2.8230    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3347   -1.6170    0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2688   -1.0695    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0009    0.2237    1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143   -0.8099    2.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731   -1.2550    0.2681 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
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  2  0
  8  3  1  0
 31 14  1  0
 29 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  0
 16 45  1  0
 21 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
 28 54  1  0
 29 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
M  END


  Mrv1652309112112462D          

 31 33  0  0  0  0            999 V2000
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8121   -7.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -7.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -7.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773   -7.0849    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
  3  4  2  0  0  0  0
  4  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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252748

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H27N3O5S/c1-30-20-9-5-4-8-19(20)21(26)23-15-14-16-10-12-18(13-11-16)31(28,29)25-22(27)24-17-6-2-3-7-17/h4-5,8-13,17H,2-3,6-7,14-15H2,1H3,(H,23,26)(H2,24,25,27)

> <INCHI_KEY>
NSJYMFYVNWVGON-UHFFFAOYSA-N

> <FORMULA>
C22H27N3O5S

> <MOLECULAR_WEIGHT>
445.53

> <EXACT_MASS>
445.167142155

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
47.03942540441433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(4-{[(cyclopentylcarbamoyl)amino]sulfonyl}phenyl)ethyl]-2-methoxybenzamide

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.742496706666667

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.151710333863395

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.320179560510251

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2731562456485124

> <JCHEM_POLAR_SURFACE_AREA>
113.6

> <JCHEM_REFRACTIVITY>
117.57429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-{4-[(cyclopentylcarbamoyl)aminosulfonyl]phenyl}ethyl)-2-methoxybenzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252748
     RDKit          3D
Glisentide
 58 60  0  0  0  0  0  0  0  0999 V2000
    3.9893    3.9832    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3690    2.7315    0.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4052    1.9768    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530    2.4621    1.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2021    1.7120    2.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5105    0.4947    1.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7814    0.0294    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088    0.7661    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0104    0.1621   -1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4052   -1.0040   -1.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9411    0.7823   -1.7755 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    0.1160   -2.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136   -1.1299   -2.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6173   -0.8568   -1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -0.4958   -1.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143   -0.2481   -0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879   -0.3535    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3906   -0.0143    2.0792 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.6779   -0.4424    3.3698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407    1.4367    2.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088   -0.9893    1.9781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9182   -0.4986    1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8085    0.6214    0.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1111   -1.2239    1.0714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1906   -0.6326    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3710   -1.4887   -0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8552   -1.6787   -1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2800   -1.8299    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4417   -0.7317    1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308   -0.7215    1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -0.9655    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7892    4.7269    0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257    4.2894    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569    3.8038    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347    3.4138    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7533    2.1012    2.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3435   -0.0670    2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0126   -0.9123    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    1.7166   -1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999    0.7852   -3.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904   -0.2097   -3.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521   -1.8319   -1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100   -1.6397   -3.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147   -0.3991   -2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321    0.0304   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -1.9077    2.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3000   -2.1377    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9094    0.3894   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9358   -0.9798   -1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8543   -2.4596   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0936   -2.5703   -1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3325   -0.7605   -1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9167   -2.8230    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3347   -1.6170    0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2688   -1.0695    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0009    0.2237    1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143   -0.8099    2.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731   -1.2550    0.2681 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
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  2  0
  8  3  1  0
 31 14  1  0
 29 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  0
 16 45  1  0
 21 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
 28 54  1  0
 29 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   20  S   UNK     0      10.669  -7.700   0.000  0.00  0.00           S+0
HETATM   21  O   UNK     0       9.899  -9.034   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      11.439  -6.366   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      12.003  -8.470   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.669 -10.780   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      13.337 -10.780   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.583 -13.225   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.107 -14.690   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.567 -14.690   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.091 -13.225   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   27                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0252748
HETATM    1  C1  UNL     1       3.989   3.983   0.619  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.369   2.732   0.096  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.405   1.977   0.583  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.153   2.462   1.666  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.202   1.712   2.172  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.510   0.495   1.616  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.781   0.029   0.567  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.709   0.766   0.027  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.010   0.162  -1.102  1.00  0.00           C  
HETATM   10  O2  UNL     1       5.405  -1.004  -1.491  1.00  0.00           O  
HETATM   11  N1  UNL     1       3.941   0.782  -1.775  1.00  0.00           N  
HETATM   12  C9  UNL     1       3.272   0.116  -2.875  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.614  -1.130  -2.380  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.617  -0.857  -1.309  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.321  -0.496  -1.574  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.614  -0.248  -0.561  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.288  -0.353   0.764  1.00  0.00           C  
HETATM   18  S1  UNL     1      -1.391  -0.014   2.079  1.00  0.00           S  
HETATM   19  O3  UNL     1      -0.678  -0.442   3.370  1.00  0.00           O  
HETATM   20  O4  UNL     1      -1.741   1.437   2.177  1.00  0.00           O  
HETATM   21  N2  UNL     1      -2.809  -0.989   1.978  1.00  0.00           N  
HETATM   22  C15 UNL     1      -3.918  -0.499   1.222  1.00  0.00           C  
HETATM   23  O5  UNL     1      -3.808   0.621   0.677  1.00  0.00           O  
HETATM   24  N3  UNL     1      -5.111  -1.224   1.071  1.00  0.00           N  
HETATM   25  C16 UNL     1      -6.191  -0.633   0.257  1.00  0.00           C  
HETATM   26  C17 UNL     1      -6.371  -1.489  -0.972  1.00  0.00           C  
HETATM   27  C18 UNL     1      -7.855  -1.679  -1.075  1.00  0.00           C  
HETATM   28  C19 UNL     1      -8.280  -1.830   0.381  1.00  0.00           C  
HETATM   29  C20 UNL     1      -7.442  -0.732   1.041  1.00  0.00           C  
HETATM   30  C21 UNL     1       1.031  -0.721   1.045  1.00  0.00           C  
HETATM   31  C22 UNL     1       1.955  -0.966   0.052  1.00  0.00           C  
HETATM   32  H1  UNL     1       4.789   4.727   0.476  1.00  0.00           H  
HETATM   33  H2  UNL     1       3.026   4.289   0.114  1.00  0.00           H  
HETATM   34  H3  UNL     1       3.757   3.804   1.705  1.00  0.00           H  
HETATM   35  H4  UNL     1       5.935   3.414   2.124  1.00  0.00           H  
HETATM   36  H5  UNL     1       7.753   2.101   2.988  1.00  0.00           H  
HETATM   37  H6  UNL     1       8.344  -0.067   2.038  1.00  0.00           H  
HETATM   38  H7  UNL     1       7.013  -0.912   0.136  1.00  0.00           H  
HETATM   39  H8  UNL     1       3.574   1.717  -1.541  1.00  0.00           H  
HETATM   40  H9  UNL     1       2.600   0.785  -3.444  1.00  0.00           H  
HETATM   41  H10 UNL     1       4.090  -0.210  -3.562  1.00  0.00           H  
HETATM   42  H11 UNL     1       3.352  -1.832  -1.981  1.00  0.00           H  
HETATM   43  H12 UNL     1       2.110  -1.640  -3.261  1.00  0.00           H  
HETATM   44  H13 UNL     1       0.015  -0.399  -2.610  1.00  0.00           H  
HETATM   45  H14 UNL     1      -1.632   0.030  -0.830  1.00  0.00           H  
HETATM   46  H15 UNL     1      -2.855  -1.908   2.451  1.00  0.00           H  
HETATM   47  H16 UNL     1      -5.300  -2.138   1.513  1.00  0.00           H  
HETATM   48  H17 UNL     1      -5.909   0.389  -0.101  1.00  0.00           H  
HETATM   49  H18 UNL     1      -5.936  -0.980  -1.873  1.00  0.00           H  
HETATM   50  H19 UNL     1      -5.854  -2.460  -0.823  1.00  0.00           H  
HETATM   51  H20 UNL     1      -8.094  -2.570  -1.690  1.00  0.00           H  
HETATM   52  H21 UNL     1      -8.332  -0.761  -1.443  1.00  0.00           H  
HETATM   53  H22 UNL     1      -7.917  -2.823   0.697  1.00  0.00           H  
HETATM   54  H23 UNL     1      -9.335  -1.617   0.555  1.00  0.00           H  
HETATM   55  H24 UNL     1      -7.269  -1.069   2.079  1.00  0.00           H  
HETATM   56  H25 UNL     1      -8.001   0.224   1.129  1.00  0.00           H  
HETATM   57  H26 UNL     1       1.314  -0.810   2.086  1.00  0.00           H  
HETATM   58  H27 UNL     1       2.973  -1.255   0.268  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   35
CONECT    5    6    6   36
CONECT    6    7   37
CONECT    7    8    8   38
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   39
CONECT   12   13   40   41
CONECT   13   14   42   43
CONECT   14   15   15   31
CONECT   15   16   44
CONECT   16   17   17   45
CONECT   17   18   30
CONECT   18   19   19   20   20
CONECT   18   21
CONECT   21   22   46
CONECT   22   23   23   24
CONECT   24   25   47
CONECT   25   26   29   48
CONECT   26   27   49   50
CONECT   27   28   51   52
CONECT   28   29   53   54
CONECT   29   55   56
CONECT   30   31   31   57
CONECT   31   58
END

HMDB0252748
     RDKit          3D
Glisentide
 58 60  0  0  0  0  0  0  0  0999 V2000
    3.9893    3.9832    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3690    2.7315    0.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4052    1.9768    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530    2.4621    1.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2021    1.7120    2.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5105    0.4947    1.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7814    0.0294    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088    0.7661    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0104    0.1621   -1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4052   -1.0040   -1.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9411    0.7823   -1.7755 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    0.1160   -2.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136   -1.1299   -2.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6173   -0.8568   -1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -0.4958   -1.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143   -0.2481   -0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879   -0.3535    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3906   -0.0143    2.0792 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.6779   -0.4424    3.3698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407    1.4367    2.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088   -0.9893    1.9781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9182   -0.4986    1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8085    0.6214    0.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1111   -1.2239    1.0714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1906   -0.6326    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3710   -1.4887   -0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8552   -1.6787   -1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2800   -1.8299    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4417   -0.7317    1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308   -0.7215    1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -0.9655    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7892    4.7269    0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257    4.2894    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569    3.8038    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347    3.4138    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7533    2.1012    2.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3435   -0.0670    2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0126   -0.9123    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    1.7166   -1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999    0.7852   -3.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904   -0.2097   -3.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521   -1.8319   -1.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100   -1.6397   -3.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147   -0.3991   -2.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321    0.0304   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -1.9077    2.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3000   -2.1377    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9094    0.3894   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9358   -0.9798   -1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8543   -2.4596   -0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0936   -2.5703   -1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3325   -0.7605   -1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9167   -2.8230    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3347   -1.6170    0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2688   -1.0695    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0009    0.2237    1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143   -0.8099    2.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731   -1.2550    0.2681 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
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  2  0
  8  3  1  0
 31 14  1  0
 29 25  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  0
 16 45  1  0
 21 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
 28 54  1  0
 29 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Glypentide	Kegg
Staticum	Kegg
N-(2-(4-((((Cyclopentylamino)carbonyl)amino)sulfonyl)phenyl)ethyl)-2-methoxybenzamide	HMDB
Glipentida	HMDB
Glipentide	MeSH
Glisentide	MeSH

Chemical Formula

C₂₂H₂₇N₃O₅S

Average Molecular Weight

445.53

Monoisotopic Molecular Weight

445.167142155

IUPAC Name

N-[2-(4-{[(cyclopentylcarbamoyl)amino]sulfonyl}phenyl)ethyl]-2-methoxybenzamide

Traditional Name

N-(2-{4-[(cyclopentylcarbamoyl)aminosulfonyl]phenyl}ethyl)-2-methoxybenzamide

CAS Registry Number

Not Available

SMILES

COC1=CC=CC=C1C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCC1

InChI Identifier

InChI=1S/C22H27N3O5S/c1-30-20-9-5-4-8-19(20)21(26)23-15-14-16-10-12-18(13-11-16)31(28,29)25-22(27)24-17-6-2-3-7-17/h4-5,8-13,17H,2-3,6-7,14-15H2,1H3,(H,23,26)(H2,24,25,27)

InChI Key

NSJYMFYVNWVGON-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Benzamide
Benzoic acid or derivatives
Benzenesulfonyl group
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Methoxybenzene
Sulfonylurea
Alkyl aryl ether
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Aminosulfonyl compound
Secondary carboxylic acid amide
Carboxamide group
Carbonic acid derivative
Carboxylic acid derivative
Ether
Organic oxide
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organosulfur compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen 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)

Source

Exogenous

Exogenous (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	3.01	ALOGPS
logP	2.74	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.32	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	117.57 m³·mol⁻¹	ChemAxon
Polarizability	47.04 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	202.281	30932474
DeepCCS	[M-H]-	199.923	30932474
DeepCCS	[M-2H]-	233.838	30932474
DeepCCS	[M+Na]+	209.331	30932474
AllCCS	[M+H]+	204.2	32859911
AllCCS	[M+H-H2O]+	202.1	32859911
AllCCS	[M+NH4]+	206.1	32859911
AllCCS	[M+Na]+	206.7	32859911
AllCCS	[M-H]-	195.6	32859911
AllCCS	[M+Na-2H]-	196.5	32859911
AllCCS	[M+HCOO]-	197.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	13.1626 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.48 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2131.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	217.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	192.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	141.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	452.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	494.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	251.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1101.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	526.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1533.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	307.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	349.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	331.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	199.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	61.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glisentide	COC1=CC=CC=C1C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCC1	5381.3	Standard polar	33892256
Glisentide	COC1=CC=CC=C1C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCC1	3134.9	Standard non polar	33892256
Glisentide	COC1=CC=CC=C1C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCC1	3978.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glisentide,1TMS,isomer #1	COC1=CC=CC=C1C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)NC2CCCC2)C=C1)[Si](C)(C)C	3936.2	Semi standard non polar	33892256
Glisentide,1TMS,isomer #1	COC1=CC=CC=C1C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)NC2CCCC2)C=C1)[Si](C)(C)C	3347.8	Standard non polar	33892256
Glisentide,1TMS,isomer #1	COC1=CC=CC=C1C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)NC2CCCC2)C=C1)[Si](C)(C)C	5094.7	Standard polar	33892256
Glisentide,1TMS,isomer #2	COC1=CC=CC=C1C(=O)NCCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCC2)[Si](C)(C)C)C=C1	3874.6	Semi standard non polar	33892256
Glisentide,1TMS,isomer #2	COC1=CC=CC=C1C(=O)NCCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCC2)[Si](C)(C)C)C=C1	3309.3	Standard non polar	33892256
Glisentide,1TMS,isomer #2	COC1=CC=CC=C1C(=O)NCCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCC2)[Si](C)(C)C)C=C1	5144.5	Standard polar	33892256
Glisentide,1TMS,isomer #3	COC1=CC=CC=C1C(=O)NCCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCC2)[Si](C)(C)C)C=C1	3897.2	Semi standard non polar	33892256
Glisentide,1TMS,isomer #3	COC1=CC=CC=C1C(=O)NCCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCC2)[Si](C)(C)C)C=C1	3335.9	Standard non polar	33892256
Glisentide,1TMS,isomer #3	COC1=CC=CC=C1C(=O)NCCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCC2)[Si](C)(C)C)C=C1	5085.7	Standard polar	33892256
Glisentide,2TMS,isomer #1	COC1=CC=CC=C1C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCC2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3736.9	Semi standard non polar	33892256
Glisentide,2TMS,isomer #1	COC1=CC=CC=C1C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCC2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3446.6	Standard non polar	33892256
Glisentide,2TMS,isomer #1	COC1=CC=CC=C1C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCC2)[Si](C)(C)C)C=C1)[Si](C)(C)C	4997.3	Standard polar	33892256
Glisentide,2TMS,isomer #2	COC1=CC=CC=C1C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCC2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3776.9	Semi standard non polar	33892256
Glisentide,2TMS,isomer #2	COC1=CC=CC=C1C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCC2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3470.1	Standard non polar	33892256
Glisentide,2TMS,isomer #2	COC1=CC=CC=C1C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCC2)[Si](C)(C)C)C=C1)[Si](C)(C)C	4869.8	Standard polar	33892256
Glisentide,2TMS,isomer #3	COC1=CC=CC=C1C(=O)NCCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCC2)[Si](C)(C)C)[Si](C)(C)C)C=C1	3769.2	Semi standard non polar	33892256
Glisentide,2TMS,isomer #3	COC1=CC=CC=C1C(=O)NCCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCC2)[Si](C)(C)C)[Si](C)(C)C)C=C1	3486.9	Standard non polar	33892256
Glisentide,2TMS,isomer #3	COC1=CC=CC=C1C(=O)NCCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCC2)[Si](C)(C)C)[Si](C)(C)C)C=C1	4845.3	Standard polar	33892256
Glisentide,3TMS,isomer #1	COC1=CC=CC=C1C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCC2)[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3667.3	Semi standard non polar	33892256
Glisentide,3TMS,isomer #1	COC1=CC=CC=C1C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCC2)[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	3637.8	Standard non polar	33892256
Glisentide,3TMS,isomer #1	COC1=CC=CC=C1C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCC2)[Si](C)(C)C)[Si](C)(C)C)C=C1)[Si](C)(C)C	4640.6	Standard polar	33892256
Glisentide,1TBDMS,isomer #1	COC1=CC=CC=C1C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)NC2CCCC2)C=C1)[Si](C)(C)C(C)(C)C	4191.2	Semi standard non polar	33892256
Glisentide,1TBDMS,isomer #1	COC1=CC=CC=C1C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)NC2CCCC2)C=C1)[Si](C)(C)C(C)(C)C	3535.5	Standard non polar	33892256
Glisentide,1TBDMS,isomer #1	COC1=CC=CC=C1C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)NC2CCCC2)C=C1)[Si](C)(C)C(C)(C)C	5136.0	Standard polar	33892256
Glisentide,1TBDMS,isomer #2	COC1=CC=CC=C1C(=O)NCCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCC2)[Si](C)(C)C(C)(C)C)C=C1	4140.0	Semi standard non polar	33892256
Glisentide,1TBDMS,isomer #2	COC1=CC=CC=C1C(=O)NCCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCC2)[Si](C)(C)C(C)(C)C)C=C1	3501.5	Standard non polar	33892256
Glisentide,1TBDMS,isomer #2	COC1=CC=CC=C1C(=O)NCCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCC2)[Si](C)(C)C(C)(C)C)C=C1	5129.4	Standard polar	33892256
Glisentide,1TBDMS,isomer #3	COC1=CC=CC=C1C(=O)NCCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCC2)[Si](C)(C)C(C)(C)C)C=C1	4172.6	Semi standard non polar	33892256
Glisentide,1TBDMS,isomer #3	COC1=CC=CC=C1C(=O)NCCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCC2)[Si](C)(C)C(C)(C)C)C=C1	3559.8	Standard non polar	33892256
Glisentide,1TBDMS,isomer #3	COC1=CC=CC=C1C(=O)NCCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCC2)[Si](C)(C)C(C)(C)C)C=C1	5069.8	Standard polar	33892256
Glisentide,2TBDMS,isomer #1	COC1=CC=CC=C1C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCC2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4257.0	Semi standard non polar	33892256
Glisentide,2TBDMS,isomer #1	COC1=CC=CC=C1C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCC2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3820.0	Standard non polar	33892256
Glisentide,2TBDMS,isomer #1	COC1=CC=CC=C1C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCC2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4975.9	Standard polar	33892256
Glisentide,2TBDMS,isomer #2	COC1=CC=CC=C1C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCC2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4249.8	Semi standard non polar	33892256
Glisentide,2TBDMS,isomer #2	COC1=CC=CC=C1C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCC2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3866.7	Standard non polar	33892256
Glisentide,2TBDMS,isomer #2	COC1=CC=CC=C1C(=O)N(CCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCC2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4845.7	Standard polar	33892256
Glisentide,2TBDMS,isomer #3	COC1=CC=CC=C1C(=O)NCCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCC2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4308.7	Semi standard non polar	33892256
Glisentide,2TBDMS,isomer #3	COC1=CC=CC=C1C(=O)NCCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCC2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3914.4	Standard non polar	33892256
Glisentide,2TBDMS,isomer #3	COC1=CC=CC=C1C(=O)NCCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCC2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4811.3	Standard polar	33892256
Glisentide,3TBDMS,isomer #1	COC1=CC=CC=C1C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCC2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4402.9	Semi standard non polar	33892256
Glisentide,3TBDMS,isomer #1	COC1=CC=CC=C1C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCC2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4237.3	Standard non polar	33892256
Glisentide,3TBDMS,isomer #1	COC1=CC=CC=C1C(=O)N(CCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCC2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4640.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glisentide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0i0r-9553200000-f030ce45cc56888782d5	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glisentide 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 - Glisentide 10V, Positive-QTOF	splash10-000j-0609700000-1371197a0d56001673d3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glisentide 20V, Positive-QTOF	splash10-000i-0729000000-510121c02d6359d61ae0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glisentide 40V, Positive-QTOF	splash10-000i-0900000000-712588f2fab395fd221c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glisentide 10V, Negative-QTOF	splash10-0006-0000900000-de2947cc7523b75020e1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glisentide 20V, Negative-QTOF	splash10-0006-3306900000-69d6b51abd7879c3b536	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glisentide 40V, Negative-QTOF	splash10-0006-9245500000-20592ab1a963943c35eb	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

59199

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65779

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 Glisentide (HMDB0252748)

MOL for HMDB0252748 (Glisentide)

3D MOL for HMDB0252748 (Glisentide)

3D SDF for HMDB0252748 (Glisentide)

3D-SDF for HMDB0252748 (Glisentide)

PDB for HMDB0252748 (Glisentide)

3D PDB for HMDB0252748 (Glisentide)

SMILES for HMDB0252748 (Glisentide)

INCHI for HMDB0252748 (Glisentide)

Structure for HMDB0252748 (Glisentide)

3D Structure for HMDB0252748 (Glisentide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra