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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:46:01 UTC

Update Date

2022-03-07 02:57:13 UTC

HMDB ID

HMDB0041885

Secondary Accession Numbers

HMDB41885

Metabolite Identification

Common Name

Ebrotidine

Description

Ebrotidine is an H2 receptor antagonist with gastroprotective activity against ethanol-, aspirin- or stress-induced gastric mucosal damage. The antisecretory properties of ebrotidine are similar to those of ranitidine, and approximately 10-fold greater than those of cimetidine. Ebrotidine has anti-Helicobacter pylori activity via inhibition of the urease enzyme and the proteolytic and mucolytic activities of the bacterium. However, its activity is synergistic with a number of antibacterial agents. Ebrotidine counteracts the inhibitory effects of H. pylori lipo-polysaccharides.

Structure

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


  Mrv0541 09131211462D          

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9454    0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3209   -0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1649   -0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.1414   -1.0611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8360   -1.6423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6129   -0.7481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9854   -0.2212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7524    0.5795    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 15 10  1  0  0  0  0
 16 13  2  0  0  0  0
 17 13  1  0  0  0  0
 18  5  1  4  0  0  0
 18  9  2  0  0  0  0
 19  9  1  0  0  0  0
 20 11  1  0  0  0  0
 20 14  2  0  0  0  0
 21 13  1  0  0  0  0
 21 14  1  0  0  0  0
 24  6  1  0  0  0  0
 24  7  1  0  0  0  0
 25  8  1  0  0  0  0
 25 14  1  0  0  0  0
 26 12  1  0  0  0  0
 26 19  1  0  0  0  0
 26 22  2  0  0  0  0
 26 23  2  0  0  0  0
M  END

HMDB0041885
     RDKit          3D
Ebrotidine
 43 44  0  0  0  0  0  0  0  0999 V2000
   -7.4185   -1.3424    1.6759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3050   -1.2807    1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1544   -0.8153    1.7216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2270   -1.6663   -0.2936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3507   -1.0184   -1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5188   -0.0087   -1.0390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8015    0.4509   -2.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8329    1.6004   -1.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129    0.9693   -1.3767 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797    0.1712    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350   -0.3175    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1765    0.7879    0.4488 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432    0.9480   -0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233    2.0462   -0.4289 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5712    1.7516   -0.8544 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.6607    1.1185   -2.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488    3.0161   -0.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2023    0.5831    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1003   -0.7621    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5932   -1.6838    0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2017   -1.2843    2.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8895   -2.5385    3.3936 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.3072    0.0742    2.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8141    0.9983    1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9491   -0.1518   -3.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1201   -1.3489   -2.9034 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3132   -1.6734    1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370   -1.5299    2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468    0.1794    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8081   -2.4466   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2330    2.3032   -1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600    2.1224   -2.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262   -0.7331    0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426    0.8429    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694   -1.0734   -0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549   -0.7222    1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    0.2499   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6570    3.0090   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215   -1.1087   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5088   -2.7396    0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874    0.3690    3.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8938    2.0617    1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4215    0.1096   -4.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
  7 25  2  0
 25 26  1  0
 26  5  1  0
 24 18  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 19 39  1  0
 20 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
M  END


  Mrv0541 09131211462D          

 26 27  0  0  0  0            999 V2000
    0.0000    0.0000    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9454    0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3209   -0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1649   -0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.1414   -1.0611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8360   -1.6423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6129   -0.7481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9854   -0.2212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7524    0.5795    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 15 10  1  0  0  0  0
 16 13  2  0  0  0  0
 17 13  1  0  0  0  0
 18  5  1  4  0  0  0
 18  9  2  0  0  0  0
 19  9  1  0  0  0  0
 20 11  1  0  0  0  0
 20 14  2  0  0  0  0
 21 13  1  0  0  0  0
 21 14  1  0  0  0  0
 24  6  1  0  0  0  0
 24  7  1  0  0  0  0
 25  8  1  0  0  0  0
 25 14  1  0  0  0  0
 26 12  1  0  0  0  0
 26 19  1  0  0  0  0
 26 22  2  0  0  0  0
 26 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041885

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=N)NC1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C14H17BrN6O2S3/c15-10-1-3-12(4-2-10)26(22,23)19-9-18-5-6-24-7-11-8-25-14(20-11)21-13(16)17/h1-4,8-9H,5-7H2,(H,18,19)(H4,16,17,20,21)

> <INCHI_KEY>
ZQHFZHPUZXNPMF-UHFFFAOYSA-N

> <FORMULA>
C14H17BrN6O2S3

> <MOLECULAR_WEIGHT>
477.423

> <EXACT_MASS>
475.975848535

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
44.18010622980317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-bromobenzenesulfonyl)-N'-(2-{[(2-carbamimidamido-1,3-thiazol-4-yl)methyl]sulfanyl}ethyl)methanimidamide

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
1.9402480053524063

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.307978041356165

> <JCHEM_PKA_STRONGEST_BASIC>
8.003219070722494

> <JCHEM_POLAR_SURFACE_AREA>
133.32

> <JCHEM_REFRACTIVITY>
120.04729999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-bromobenzenesulfonyl)-N'-(2-{[(2-carbamimidamido-1,3-thiazol-4-yl)methyl]sulfanyl}ethyl)methanimidamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041885
     RDKit          3D
Ebrotidine
 43 44  0  0  0  0  0  0  0  0999 V2000
   -7.4185   -1.3424    1.6759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3050   -1.2807    1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1544   -0.8153    1.7216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2270   -1.6663   -0.2936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3507   -1.0184   -1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5188   -0.0087   -1.0390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8015    0.4509   -2.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8329    1.6004   -1.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129    0.9693   -1.3767 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797    0.1712    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350   -0.3175    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1765    0.7879    0.4488 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432    0.9480   -0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233    2.0462   -0.4289 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5712    1.7516   -0.8544 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.6607    1.1185   -2.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488    3.0161   -0.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2023    0.5831    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1003   -0.7621    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5932   -1.6838    0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2017   -1.2843    2.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8895   -2.5385    3.3936 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.3072    0.0742    2.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8141    0.9983    1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9491   -0.1518   -3.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1201   -1.3489   -2.9034 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3132   -1.6734    1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370   -1.5299    2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468    0.1794    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8081   -2.4466   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2330    2.3032   -1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600    2.1224   -2.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262   -0.7331    0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426    0.8429    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694   -1.0734   -0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549   -0.7222    1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    0.2499   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6570    3.0090   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215   -1.1087   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5088   -2.7396    0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874    0.3690    3.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8938    2.0617    1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4215    0.1096   -4.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
  7 25  2  0
 25 26  1  0
 26  5  1  0
 24 18  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 19 39  1  0
 20 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
M  END

HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.831   0.762   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.266  -1.820   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.108  -0.252   0.000  0.00  0.00           C+0
HETATM   15 Br   UNK     0      -1.334   2.310   0.000  0.00  0.00          Br+0
HETATM   16  N   UNK     0      20.797  -1.981   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      18.361  -3.066   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       8.002  -1.540   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       5.335  -1.540   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      16.077  -1.396   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      18.639  -0.413   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       3.231  -2.104   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.771   0.564   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0      12.003  -0.770   0.000  0.00  0.00           S+0
HETATM   25  S   UNK     0      16.338   1.082   0.000  0.00  0.00           S+0
HETATM   26  S   UNK     0       4.001  -0.770   0.000  0.00  0.00           S+0
CONECT    1    3   10                                                       
CONECT    2    4   10                                                       
CONECT    3    1   12                                                       
CONECT    4    2   12                                                       
CONECT    5    6   18                                                       
CONECT    6    5   24                                                       
CONECT    7   11   24                                                       
CONECT    8   11   25                                                       
CONECT    9   18   19                                                       
CONECT   10    1    2   15                                                  
CONECT   11    7    8   20                                                  
CONECT   12    3    4   26                                                  
CONECT   13   16   17   21                                                  
CONECT   14   20   21   25                                                  
CONECT   15   10                                                            
CONECT   16   13                                                            
CONECT   17   13                                                            
CONECT   18    5    9                                                       
CONECT   19    9   26                                                       
CONECT   20   11   14                                                       
CONECT   21   13   14                                                       
CONECT   22   26                                                            
CONECT   23   26                                                            
CONECT   24    6    7                                                       
CONECT   25    8   14                                                       
CONECT   26   12   19   22   23                                             
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0041885
HETATM    1  N1  UNL     1      -7.419  -1.342   1.676  1.00  0.00           N  
HETATM    2  C1  UNL     1      -6.305  -1.281   1.043  1.00  0.00           C  
HETATM    3  N2  UNL     1      -5.154  -0.815   1.722  1.00  0.00           N  
HETATM    4  N3  UNL     1      -6.227  -1.666  -0.294  1.00  0.00           N  
HETATM    5  C2  UNL     1      -5.351  -1.018  -1.246  1.00  0.00           C  
HETATM    6  N4  UNL     1      -4.519  -0.009  -1.039  1.00  0.00           N  
HETATM    7  C3  UNL     1      -3.801   0.451  -2.016  1.00  0.00           C  
HETATM    8  C4  UNL     1      -2.833   1.600  -1.820  1.00  0.00           C  
HETATM    9  S1  UNL     1      -1.213   0.969  -1.377  1.00  0.00           S  
HETATM   10  C5  UNL     1      -1.180   0.171   0.235  1.00  0.00           C  
HETATM   11  C6  UNL     1       0.235  -0.318   0.472  1.00  0.00           C  
HETATM   12  N5  UNL     1       1.177   0.788   0.449  1.00  0.00           N  
HETATM   13  C7  UNL     1       2.043   0.948  -0.476  1.00  0.00           C  
HETATM   14  N6  UNL     1       2.923   2.046  -0.429  1.00  0.00           N  
HETATM   15  S2  UNL     1       4.571   1.752  -0.854  1.00  0.00           S  
HETATM   16  O1  UNL     1       4.661   1.119  -2.221  1.00  0.00           O  
HETATM   17  O2  UNL     1       5.349   3.016  -0.872  1.00  0.00           O  
HETATM   18  C8  UNL     1       5.202   0.583   0.302  1.00  0.00           C  
HETATM   19  C9  UNL     1       5.100  -0.762   0.064  1.00  0.00           C  
HETATM   20  C10 UNL     1       5.593  -1.684   0.967  1.00  0.00           C  
HETATM   21  C11 UNL     1       6.202  -1.284   2.131  1.00  0.00           C  
HETATM   22 BR1  UNL     1       6.890  -2.539   3.394  1.00  0.00          BR  
HETATM   23  C12 UNL     1       6.307   0.074   2.376  1.00  0.00           C  
HETATM   24  C13 UNL     1       5.814   0.998   1.473  1.00  0.00           C  
HETATM   25  C14 UNL     1      -3.949  -0.152  -3.243  1.00  0.00           C  
HETATM   26  S3  UNL     1      -5.120  -1.349  -2.903  1.00  0.00           S  
HETATM   27  H1  UNL     1      -8.313  -1.673   1.251  1.00  0.00           H  
HETATM   28  H2  UNL     1      -4.637  -1.530   2.302  1.00  0.00           H  
HETATM   29  H3  UNL     1      -4.847   0.179   1.643  1.00  0.00           H  
HETATM   30  H4  UNL     1      -6.808  -2.447  -0.651  1.00  0.00           H  
HETATM   31  H5  UNL     1      -3.233   2.303  -1.060  1.00  0.00           H  
HETATM   32  H6  UNL     1      -2.760   2.122  -2.788  1.00  0.00           H  
HETATM   33  H7  UNL     1      -1.826  -0.733   0.245  1.00  0.00           H  
HETATM   34  H8  UNL     1      -1.443   0.843   1.068  1.00  0.00           H  
HETATM   35  H9  UNL     1       0.469  -1.073  -0.280  1.00  0.00           H  
HETATM   36  H10 UNL     1       0.255  -0.722   1.506  1.00  0.00           H  
HETATM   37  H11 UNL     1       2.099   0.250  -1.281  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.657   3.009  -0.160  1.00  0.00           H  
HETATM   39  H13 UNL     1       4.621  -1.109  -0.853  1.00  0.00           H  
HETATM   40  H14 UNL     1       5.509  -2.740   0.772  1.00  0.00           H  
HETATM   41  H15 UNL     1       6.787   0.369   3.294  1.00  0.00           H  
HETATM   42  H16 UNL     1       5.894   2.062   1.659  1.00  0.00           H  
HETATM   43  H17 UNL     1      -3.421   0.110  -4.179  1.00  0.00           H  
CONECT    1    2    2   27
CONECT    2    3    4
CONECT    3   28   29
CONECT    4    5   30
CONECT    5    6    6   26
CONECT    6    7
CONECT    7    8   25   25
CONECT    8    9   31   32
CONECT    9   10
CONECT   10   11   33   34
CONECT   11   12   35   36
CONECT   12   13   13
CONECT   13   14   37
CONECT   14   15   38
CONECT   15   16   16   17   17
CONECT   15   18
CONECT   18   19   19   24
CONECT   19   20   39
CONECT   20   21   21   40
CONECT   21   22   23
CONECT   23   24   24   41
CONECT   24   42
CONECT   25   26   43
END

HMDB0041885
     RDKit          3D
Ebrotidine
 43 44  0  0  0  0  0  0  0  0999 V2000
   -7.4185   -1.3424    1.6759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3050   -1.2807    1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1544   -0.8153    1.7216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2270   -1.6663   -0.2936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3507   -1.0184   -1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5188   -0.0087   -1.0390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8015    0.4509   -2.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8329    1.6004   -1.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129    0.9693   -1.3767 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797    0.1712    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350   -0.3175    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1765    0.7879    0.4488 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432    0.9480   -0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233    2.0462   -0.4289 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5712    1.7516   -0.8544 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.6607    1.1185   -2.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488    3.0161   -0.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2023    0.5831    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1003   -0.7621    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5932   -1.6838    0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2017   -1.2843    2.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8895   -2.5385    3.3936 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.3072    0.0742    2.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8141    0.9983    1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9491   -0.1518   -3.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1201   -1.3489   -2.9034 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3132   -1.6734    1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370   -1.5299    2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468    0.1794    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8081   -2.4466   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2330    2.3032   -1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600    2.1224   -2.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262   -0.7331    0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426    0.8429    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694   -1.0734   -0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549   -0.7222    1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    0.2499   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6570    3.0090   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215   -1.1087   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5088   -2.7396    0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874    0.3690    3.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8938    2.0617    1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4215    0.1096   -4.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
  7 25  2  0
 25 26  1  0
 26  5  1  0
 24 18  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 19 39  1  0
 20 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Bromo-N-(((2-(((-((diaminomethylene)amino)-4-thiazolyl)methyl)thio)ethyl)amino)methylene)benzenesulfonamide	HMDB
N-(4-Bromobenzenesulphonyl)-n'-(2-{[(2-carbamimidamido-1,3-thiazol-4-yl)methyl]sulphanyl}ethyl)methanimidamide	HMDB
Ebrotidine	MeSH

Chemical Formula

C₁₄H₁₇BrN₆O₂S₃

Average Molecular Weight

477.423

Monoisotopic Molecular Weight

475.975848535

IUPAC Name

N-(4-bromobenzenesulfonyl)-N'-(2-{[(2-carbamimidamido-1,3-thiazol-4-yl)methyl]sulfanyl}ethyl)methanimidamide

Traditional Name

N-(4-bromobenzenesulfonyl)-N'-(2-{[(2-carbamimidamido-1,3-thiazol-4-yl)methyl]sulfanyl}ethyl)methanimidamide

CAS Registry Number

100981-43-9

SMILES

NC(=N)NC1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1

InChI Identifier

InChI=1S/C14H17BrN6O2S3/c15-10-1-3-12(4-2-10)26(22,23)19-9-18-5-6-24-7-11-8-25-14(20-11)21-13(16)17/h1-4,8-9H,5-7H2,(H,18,19)(H4,16,17,20,21)

InChI Key

ZQHFZHPUZXNPMF-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
Benzenesulfonyl group
2,4-disubstituted 1,3-thiazole
Bromobenzene
Halobenzene
Aryl bromide
Aryl halide
Azole
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Thiazole
Aminosulfonyl compound
Guanidine
Thioether
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Dialkylthioether
Organoheterocyclic compound
Sulfenyl compound
Amidine
Formamidine
Azacycle
Organosulfur compound
Organohalogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organobromide
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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
Water Solubility	0.028 g/L	ALOGPS
logP	1.78	ALOGPS
logP	1.94	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.31	ChemAxon
pKa (Strongest Basic)	8	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.32 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	120.05 m³·mol⁻¹	ChemAxon
Polarizability	44.18 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]+	186.251	30932474
DeepCCS	[M-H]-	183.893	30932474
DeepCCS	[M-2H]-	217.774	30932474
DeepCCS	[M+Na]+	193.347	30932474
AllCCS	[M+H]+	195.0	32859911
AllCCS	[M+H-H2O]+	193.1	32859911
AllCCS	[M+NH4]+	196.9	32859911
AllCCS	[M+Na]+	197.4	32859911
AllCCS	[M-H]-	184.7	32859911
AllCCS	[M+Na-2H]-	185.4	32859911
AllCCS	[M+HCOO]-	186.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ebrotidine	NC(=N)NC1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1	5001.7	Standard polar	33892256
Ebrotidine	NC(=N)NC1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1	3454.9	Standard non polar	33892256
Ebrotidine	NC(=N)NC1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1	4446.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ebrotidine,1TMS,isomer #1	C[Si](C)(C)NC(=N)NC1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1	4525.1	Semi standard non polar	33892256
Ebrotidine,1TMS,isomer #1	C[Si](C)(C)NC(=N)NC1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1	3414.3	Standard non polar	33892256
Ebrotidine,1TMS,isomer #2	C[Si](C)(C)N=C(N)NC1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1	4269.4	Semi standard non polar	33892256
Ebrotidine,1TMS,isomer #2	C[Si](C)(C)N=C(N)NC1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1	3383.4	Standard non polar	33892256
Ebrotidine,1TMS,isomer #3	C[Si](C)(C)N(C(=N)N)C1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1	4239.9	Semi standard non polar	33892256
Ebrotidine,1TMS,isomer #3	C[Si](C)(C)N(C(=N)N)C1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1	3410.6	Standard non polar	33892256
Ebrotidine,1TMS,isomer #4	C[Si](C)(C)N(C=NCCSCC1=CSC(NC(=N)N)=N1)S(=O)(=O)C1=CC=C(Br)C=C1	4306.3	Semi standard non polar	33892256
Ebrotidine,1TMS,isomer #4	C[Si](C)(C)N(C=NCCSCC1=CSC(NC(=N)N)=N1)S(=O)(=O)C1=CC=C(Br)C=C1	3425.0	Standard non polar	33892256
Ebrotidine,2TMS,isomer #1	C[Si](C)(C)N(C(=N)NC1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1)[Si](C)(C)C	4406.0	Semi standard non polar	33892256
Ebrotidine,2TMS,isomer #1	C[Si](C)(C)N(C(=N)NC1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1)[Si](C)(C)C	3665.6	Standard non polar	33892256
Ebrotidine,2TMS,isomer #2	C[Si](C)(C)N=C(NC1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1)N[Si](C)(C)C	4304.8	Semi standard non polar	33892256
Ebrotidine,2TMS,isomer #2	C[Si](C)(C)N=C(NC1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1)N[Si](C)(C)C	3387.6	Standard non polar	33892256
Ebrotidine,2TMS,isomer #3	C[Si](C)(C)NC(=N)N(C1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1)[Si](C)(C)C	4237.6	Semi standard non polar	33892256
Ebrotidine,2TMS,isomer #3	C[Si](C)(C)NC(=N)N(C1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1)[Si](C)(C)C	3545.1	Standard non polar	33892256
Ebrotidine,2TMS,isomer #4	C[Si](C)(C)NC(=N)NC1=NC(CSCCN=CN([Si](C)(C)C)S(=O)(=O)C2=CC=C(Br)C=C2)=CS1	4327.1	Semi standard non polar	33892256
Ebrotidine,2TMS,isomer #4	C[Si](C)(C)NC(=N)NC1=NC(CSCCN=CN([Si](C)(C)C)S(=O)(=O)C2=CC=C(Br)C=C2)=CS1	3550.7	Standard non polar	33892256
Ebrotidine,2TMS,isomer #5	C[Si](C)(C)N=C(N)N(C1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1)[Si](C)(C)C	4076.7	Semi standard non polar	33892256
Ebrotidine,2TMS,isomer #5	C[Si](C)(C)N=C(N)N(C1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1)[Si](C)(C)C	3448.8	Standard non polar	33892256
Ebrotidine,2TMS,isomer #6	C[Si](C)(C)N=C(N)NC1=NC(CSCCN=CN([Si](C)(C)C)S(=O)(=O)C2=CC=C(Br)C=C2)=CS1	4130.0	Semi standard non polar	33892256
Ebrotidine,2TMS,isomer #6	C[Si](C)(C)N=C(N)NC1=NC(CSCCN=CN([Si](C)(C)C)S(=O)(=O)C2=CC=C(Br)C=C2)=CS1	3530.9	Standard non polar	33892256
Ebrotidine,2TMS,isomer #7	C[Si](C)(C)N(C(=N)N)C1=NC(CSCCN=CN([Si](C)(C)C)S(=O)(=O)C2=CC=C(Br)C=C2)=CS1	4060.4	Semi standard non polar	33892256
Ebrotidine,2TMS,isomer #7	C[Si](C)(C)N(C(=N)N)C1=NC(CSCCN=CN([Si](C)(C)C)S(=O)(=O)C2=CC=C(Br)C=C2)=CS1	3557.9	Standard non polar	33892256
Ebrotidine,3TMS,isomer #1	C[Si](C)(C)N=C(NC1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1)N([Si](C)(C)C)[Si](C)(C)C	4207.6	Semi standard non polar	33892256
Ebrotidine,3TMS,isomer #1	C[Si](C)(C)N=C(NC1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1)N([Si](C)(C)C)[Si](C)(C)C	3599.8	Standard non polar	33892256
Ebrotidine,3TMS,isomer #2	C[Si](C)(C)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1	4093.7	Semi standard non polar	33892256
Ebrotidine,3TMS,isomer #2	C[Si](C)(C)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1	3794.6	Standard non polar	33892256
Ebrotidine,3TMS,isomer #3	C[Si](C)(C)N(C(=N)NC1=NC(CSCCN=CN([Si](C)(C)C)S(=O)(=O)C2=CC=C(Br)C=C2)=CS1)[Si](C)(C)C	4184.2	Semi standard non polar	33892256
Ebrotidine,3TMS,isomer #3	C[Si](C)(C)N(C(=N)NC1=NC(CSCCN=CN([Si](C)(C)C)S(=O)(=O)C2=CC=C(Br)C=C2)=CS1)[Si](C)(C)C	3790.9	Standard non polar	33892256
Ebrotidine,3TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)N(C1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1)[Si](C)(C)C	4082.9	Semi standard non polar	33892256
Ebrotidine,3TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)N(C1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1)[Si](C)(C)C	3475.1	Standard non polar	33892256
Ebrotidine,3TMS,isomer #5	C[Si](C)(C)N=C(NC1=NC(CSCCN=CN([Si](C)(C)C)S(=O)(=O)C2=CC=C(Br)C=C2)=CS1)N[Si](C)(C)C	4120.9	Semi standard non polar	33892256
Ebrotidine,3TMS,isomer #5	C[Si](C)(C)N=C(NC1=NC(CSCCN=CN([Si](C)(C)C)S(=O)(=O)C2=CC=C(Br)C=C2)=CS1)N[Si](C)(C)C	3532.4	Standard non polar	33892256
Ebrotidine,3TMS,isomer #6	C[Si](C)(C)NC(=N)N(C1=NC(CSCCN=CN([Si](C)(C)C)S(=O)(=O)C2=CC=C(Br)C=C2)=CS1)[Si](C)(C)C	4039.0	Semi standard non polar	33892256
Ebrotidine,3TMS,isomer #6	C[Si](C)(C)NC(=N)N(C1=NC(CSCCN=CN([Si](C)(C)C)S(=O)(=O)C2=CC=C(Br)C=C2)=CS1)[Si](C)(C)C	3677.3	Standard non polar	33892256
Ebrotidine,3TMS,isomer #7	C[Si](C)(C)N=C(N)N(C1=NC(CSCCN=CN([Si](C)(C)C)S(=O)(=O)C2=CC=C(Br)C=C2)=CS1)[Si](C)(C)C	3917.2	Semi standard non polar	33892256
Ebrotidine,3TMS,isomer #7	C[Si](C)(C)N=C(N)N(C1=NC(CSCCN=CN([Si](C)(C)C)S(=O)(=O)C2=CC=C(Br)C=C2)=CS1)[Si](C)(C)C	3599.1	Standard non polar	33892256
Ebrotidine,4TMS,isomer #1	C[Si](C)(C)N=C(N(C1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3979.6	Semi standard non polar	33892256
Ebrotidine,4TMS,isomer #1	C[Si](C)(C)N=C(N(C1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3722.0	Standard non polar	33892256
Ebrotidine,4TMS,isomer #2	C[Si](C)(C)N=C(NC1=NC(CSCCN=CN([Si](C)(C)C)S(=O)(=O)C2=CC=C(Br)C=C2)=CS1)N([Si](C)(C)C)[Si](C)(C)C	4028.3	Semi standard non polar	33892256
Ebrotidine,4TMS,isomer #2	C[Si](C)(C)N=C(NC1=NC(CSCCN=CN([Si](C)(C)C)S(=O)(=O)C2=CC=C(Br)C=C2)=CS1)N([Si](C)(C)C)[Si](C)(C)C	3738.6	Standard non polar	33892256
Ebrotidine,4TMS,isomer #3	C[Si](C)(C)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C1=NC(CSCCN=CN([Si](C)(C)C)S(=O)(=O)C2=CC=C(Br)C=C2)=CS1	3929.1	Semi standard non polar	33892256
Ebrotidine,4TMS,isomer #3	C[Si](C)(C)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C1=NC(CSCCN=CN([Si](C)(C)C)S(=O)(=O)C2=CC=C(Br)C=C2)=CS1	3923.6	Standard non polar	33892256
Ebrotidine,4TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)N(C1=NC(CSCCN=CN([Si](C)(C)C)S(=O)(=O)C2=CC=C(Br)C=C2)=CS1)[Si](C)(C)C	3921.2	Semi standard non polar	33892256
Ebrotidine,4TMS,isomer #4	C[Si](C)(C)N=C(N[Si](C)(C)C)N(C1=NC(CSCCN=CN([Si](C)(C)C)S(=O)(=O)C2=CC=C(Br)C=C2)=CS1)[Si](C)(C)C	3636.9	Standard non polar	33892256
Ebrotidine,5TMS,isomer #1	C[Si](C)(C)N=C(N(C1=NC(CSCCN=CN([Si](C)(C)C)S(=O)(=O)C2=CC=C(Br)C=C2)=CS1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3863.6	Semi standard non polar	33892256
Ebrotidine,5TMS,isomer #1	C[Si](C)(C)N=C(N(C1=NC(CSCCN=CN([Si](C)(C)C)S(=O)(=O)C2=CC=C(Br)C=C2)=CS1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3891.8	Standard non polar	33892256
Ebrotidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)NC1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1	4721.5	Semi standard non polar	33892256
Ebrotidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)NC1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1	3651.9	Standard non polar	33892256
Ebrotidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)NC1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1	4493.8	Semi standard non polar	33892256
Ebrotidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)NC1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1	3614.8	Standard non polar	33892256
Ebrotidine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=N)N)C1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1	4436.4	Semi standard non polar	33892256
Ebrotidine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=N)N)C1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1	3639.9	Standard non polar	33892256
Ebrotidine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C=NCCSCC1=CSC(NC(=N)N)=N1)S(=O)(=O)C1=CC=C(Br)C=C1	4478.7	Semi standard non polar	33892256
Ebrotidine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C=NCCSCC1=CSC(NC(=N)N)=N1)S(=O)(=O)C1=CC=C(Br)C=C1	3645.2	Standard non polar	33892256
Ebrotidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=N)NC1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1)[Si](C)(C)C(C)(C)C	4709.1	Semi standard non polar	33892256
Ebrotidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=N)NC1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1)[Si](C)(C)C(C)(C)C	4079.1	Standard non polar	33892256
Ebrotidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NC1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1)N[Si](C)(C)C(C)(C)C	4650.3	Semi standard non polar	33892256
Ebrotidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NC1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1)N[Si](C)(C)C(C)(C)C	3844.3	Standard non polar	33892256
Ebrotidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=N)N(C1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1)[Si](C)(C)C(C)(C)C	4585.4	Semi standard non polar	33892256
Ebrotidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=N)N(C1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1)[Si](C)(C)C(C)(C)C	3993.1	Standard non polar	33892256
Ebrotidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=N)NC1=NC(CSCCN=CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(Br)C=C2)=CS1	4667.1	Semi standard non polar	33892256
Ebrotidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=N)NC1=NC(CSCCN=CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(Br)C=C2)=CS1	3991.8	Standard non polar	33892256
Ebrotidine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)N(C1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1)[Si](C)(C)C(C)(C)C	4441.0	Semi standard non polar	33892256
Ebrotidine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(N)N(C1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1)[Si](C)(C)C(C)(C)C	3880.6	Standard non polar	33892256
Ebrotidine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(N)NC1=NC(CSCCN=CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(Br)C=C2)=CS1	4482.0	Semi standard non polar	33892256
Ebrotidine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(N)NC1=NC(CSCCN=CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(Br)C=C2)=CS1	3970.9	Standard non polar	33892256
Ebrotidine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=N)N)C1=NC(CSCCN=CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(Br)C=C2)=CS1	4396.1	Semi standard non polar	33892256
Ebrotidine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=N)N)C1=NC(CSCCN=CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(Br)C=C2)=CS1	3979.6	Standard non polar	33892256
Ebrotidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(NC1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4688.9	Semi standard non polar	33892256
Ebrotidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(NC1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4229.2	Standard non polar	33892256
Ebrotidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1	4650.4	Semi standard non polar	33892256
Ebrotidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1	4374.7	Standard non polar	33892256
Ebrotidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=N)NC1=NC(CSCCN=CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(Br)C=C2)=CS1)[Si](C)(C)C(C)(C)C	4695.3	Semi standard non polar	33892256
Ebrotidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=N)NC1=NC(CSCCN=CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(Br)C=C2)=CS1)[Si](C)(C)C(C)(C)C	4410.2	Standard non polar	33892256
Ebrotidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(C1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1)[Si](C)(C)C(C)(C)C	4574.4	Semi standard non polar	33892256
Ebrotidine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(C1=NC(CSCCN=CNS(=O)(=O)C2=CC=C(Br)C=C2)=CS1)[Si](C)(C)C(C)(C)C	4116.8	Standard non polar	33892256
Ebrotidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(NC1=NC(CSCCN=CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(Br)C=C2)=CS1)N[Si](C)(C)C(C)(C)C	4665.7	Semi standard non polar	33892256
Ebrotidine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(NC1=NC(CSCCN=CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(Br)C=C2)=CS1)N[Si](C)(C)C(C)(C)C	4217.0	Standard non polar	33892256
Ebrotidine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=N)N(C1=NC(CSCCN=CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(Br)C=C2)=CS1)[Si](C)(C)C(C)(C)C	4602.8	Semi standard non polar	33892256
Ebrotidine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=N)N(C1=NC(CSCCN=CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(Br)C=C2)=CS1)[Si](C)(C)C(C)(C)C	4350.5	Standard non polar	33892256
Ebrotidine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N)N(C1=NC(CSCCN=CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(Br)C=C2)=CS1)[Si](C)(C)C(C)(C)C	4478.9	Semi standard non polar	33892256
Ebrotidine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N)N(C1=NC(CSCCN=CN([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(Br)C=C2)=CS1)[Si](C)(C)C(C)(C)C	4260.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ebrotidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0btc-6970000000-c9d97cfba3c4eb075885	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ebrotidine 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 - Ebrotidine 10V, Positive-QTOF	splash10-05r9-0490500000-899863a20d6885cf2826	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ebrotidine 20V, Positive-QTOF	splash10-02t9-3590100000-49ae0dcfd4095a7ef79a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ebrotidine 40V, Positive-QTOF	splash10-052f-4910000000-17e1f03761d54f3fd098	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ebrotidine 10V, Negative-QTOF	splash10-0239-1490700000-f323353974eeab1c8190	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ebrotidine 20V, Negative-QTOF	splash10-001l-7490400000-30eb5d8a594ce9cae020	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ebrotidine 40V, Negative-QTOF	splash10-0frx-9350000000-b13912d0821d098f7b82	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ebrotidine 10V, Positive-QTOF	splash10-004i-0000900000-d921cba608711ec94ec0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ebrotidine 20V, Positive-QTOF	splash10-002f-0280900000-89fa2e8212e2cadebbd0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ebrotidine 40V, Positive-QTOF	splash10-0a4i-0930000000-ddc875db8929504d1e69	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ebrotidine 10V, Negative-QTOF	splash10-00di-0000900000-e6792fa1076f35cf3eab	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ebrotidine 20V, Negative-QTOF	splash10-00di-0122900000-14f6c5116b67cc969cbc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ebrotidine 40V, Negative-QTOF	splash10-004i-9100000000-1509ab8dac26fd1e7358	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

59279

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ebrotidine

METLIN ID

Not Available

PubChem Compound

65869

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

Not Available

Showing metabocard for Ebrotidine (HMDB0041885)

MOL for HMDB0041885 (Ebrotidine)

3D MOL for HMDB0041885 (Ebrotidine)

3D SDF for HMDB0041885 (Ebrotidine)

3D-SDF for HMDB0041885 (Ebrotidine)

PDB for HMDB0041885 (Ebrotidine)

3D PDB for HMDB0041885 (Ebrotidine)

SMILES for HMDB0041885 (Ebrotidine)

INCHI for HMDB0041885 (Ebrotidine)

Structure for HMDB0041885 (Ebrotidine)

3D Structure for HMDB0041885 (Ebrotidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra