Jump To Section:

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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:20:08 UTC

Update Date

2021-09-26 23:03:56 UTC

HMDB ID

HMDB0251742

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Eleclazine

Description

Eleclazine belongs to the class of organic compounds known as benzoxazepines. These are organic compounds containing a benzene fused to an oxazepine ring (a seven-membered ring with four carbon atoms, one oxygen atom, and a nitrogen atom). Eleclazine is an extremely weak basic (essentially neutral) compound (based on its pKa). Eleclazine has been used in trials studying the treatment of LQT2 Syndrome, Long QT Syndrome, Ischemic Heart Disease, Ventricular Arrhythmia, and Long QT Syndrome Type 3, among others. This compound has been identified in human blood as reported by (PMID: 31557052 ). Eleclazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Eleclazine 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


  Mrv1652310211600122D          

 30 33  0  0  0  0            999 V2000
    7.3976    2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8832    1.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    1.5915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660    2.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2804    3.0045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0961    2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    2.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    1.8374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479    2.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859    2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286    3.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003    3.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148    2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293    2.3316    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4273    3.4586    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023    2.0297    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END

HMDB0251742
     RDKit          3D
Eleclazine
 46 49  0  0  0  0  0  0  0  0999 V2000
   -1.2084    1.3131    0.3505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878    0.1722    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841   -0.8558    0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490   -0.3412    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171   -1.1651   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303   -0.6569   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532    0.5055   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4944    0.9685   -1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6635    0.3007   -1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919    0.8178   -1.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4973    1.7236   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7014    2.1940   -1.0858 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6373    2.8242   -0.5247 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5621    1.1442    0.5970 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193   -0.8648   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2824   -1.3506   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115   -2.5230    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657   -3.0414    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885   -2.2186    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712   -2.8855    1.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1682   -2.2687    1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575   -1.1716    2.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158    0.0505    1.5362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297    1.2838    1.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3659    1.5645    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714    2.2590   -0.4923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8114    2.5340   -1.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1226    2.1003   -1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5170    1.3881   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6472    1.1363    0.6315 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662    0.7196    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844    1.0642   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886    1.8975   -2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4488   -1.3787   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156   -2.2705    0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519   -3.1609   -0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474   -4.1141    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049   -3.0512    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4447   -1.9342    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612   -1.4861    2.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2646   -1.0488    2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9273    1.2781    2.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6585    2.1057    1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5066    3.0928   -2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8164    2.3056   -2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5486    1.0438   -0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  9 15  1  0
 15 16  2  0
  5 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 23  2  1  0
 30 25  1  0
 19  3  1  0
 16  6  1  0
  4 31  1  0
  7 32  1  0
  8 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 24 42  1  0
 24 43  1  0
 27 44  1  0
 28 45  1  0
 29 46  1  0
M  END


  Mrv1652310211600122D          

 30 33  0  0  0  0            999 V2000
    7.3976    2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8832    1.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    1.5915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660    2.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2804    3.0045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0961    2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    2.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    1.8374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479    2.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859    2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286    3.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003    3.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148    2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293    2.3316    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4273    3.4586    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023    2.0297    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251742

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(F)(F)OC1=CC=C(C=C1)C1=CC=C2OCCN(CC3=NC=CC=N3)C(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16F3N3O3/c22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19/h1-9,12H,10-11,13H2

> <INCHI_KEY>
YNUAEEJQYHYLMS-UHFFFAOYSA-N

> <FORMULA>
C21H16F3N3O3

> <MOLECULAR_WEIGHT>
415.372

> <EXACT_MASS>
415.114375876

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.474527351756095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(pyrimidin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-5-one

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
4.353348338333333

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.6014870131929768

> <JCHEM_POLAR_SURFACE_AREA>
64.55

> <JCHEM_REFRACTIVITY>
98.4181

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251742
     RDKit          3D
Eleclazine
 46 49  0  0  0  0  0  0  0  0999 V2000
   -1.2084    1.3131    0.3505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878    0.1722    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841   -0.8558    0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490   -0.3412    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171   -1.1651   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303   -0.6569   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532    0.5055   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4944    0.9685   -1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6635    0.3007   -1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919    0.8178   -1.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4973    1.7236   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7014    2.1940   -1.0858 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6373    2.8242   -0.5247 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5621    1.1442    0.5970 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193   -0.8648   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2824   -1.3506   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115   -2.5230    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657   -3.0414    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885   -2.2186    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712   -2.8855    1.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1682   -2.2687    1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575   -1.1716    2.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158    0.0505    1.5362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297    1.2838    1.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3659    1.5645    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714    2.2590   -0.4923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8114    2.5340   -1.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1226    2.1003   -1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5170    1.3881   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6472    1.1363    0.6315 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662    0.7196    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844    1.0642   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886    1.8975   -2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4488   -1.3787   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156   -2.2705    0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519   -3.1609   -0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474   -4.1141    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049   -3.0512    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4447   -1.9342    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612   -1.4861    2.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2646   -1.0488    2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9273    1.2781    2.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6585    2.1057    1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5066    3.0928   -2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8164    2.3056   -2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5486    1.0438   -0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  9 15  1  0
 15 16  2  0
  5 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 23  2  1  0
 30 25  1  0
 19  3  1  0
 16  6  1  0
  4 31  1  0
  7 32  1  0
  8 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 24 42  1  0
 24 43  1  0
 27 44  1  0
 28 45  1  0
 29 46  1  0
M  END

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0      13.809   3.945   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.849   2.741   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      11.326   2.971   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      10.763   4.404   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      11.723   5.608   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      13.246   5.379   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.240   4.634   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       8.280   3.430   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       8.948   2.042   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.280   0.655   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.779   0.312   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.575   1.272   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.241   0.502   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.907   1.272   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.907   2.812   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.241   3.582   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.575   2.812   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.779   3.773   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.436   5.274   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.574   3.582   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.240   2.812   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.094   3.582   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.094   5.122   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.240   5.892   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.574   5.122   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.427   5.892   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.761   5.122   0.000  0.00  0.00           C+0
HETATM   28  F   UNK     0      -5.095   4.352   0.000  0.00  0.00           F+0
HETATM   29  F   UNK     0      -4.531   6.456   0.000  0.00  0.00           F+0
HETATM   30  F   UNK     0      -2.991   3.789   0.000  0.00  0.00           F+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17    8   19                                                  
CONECT   19   18                                                            
CONECT   20   15   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0251742
HETATM    1  O1  UNL     1      -1.208   1.313   0.350  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.488   0.172   0.831  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.484  -0.856   0.579  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.749  -0.341   0.212  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.817  -1.165  -0.063  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.130  -0.657  -0.453  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.253   0.506  -1.173  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.494   0.969  -1.529  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.663   0.301  -1.187  1.00  0.00           C  
HETATM   10  O2  UNL     1       6.892   0.818  -1.576  1.00  0.00           O  
HETATM   11  C9  UNL     1       7.497   1.724  -0.642  1.00  0.00           C  
HETATM   12  F1  UNL     1       8.701   2.194  -1.086  1.00  0.00           F  
HETATM   13  F2  UNL     1       6.637   2.824  -0.525  1.00  0.00           F  
HETATM   14  F3  UNL     1       7.562   1.144   0.597  1.00  0.00           F  
HETATM   15  C10 UNL     1       5.519  -0.865  -0.464  1.00  0.00           C  
HETATM   16  C11 UNL     1       4.282  -1.351  -0.094  1.00  0.00           C  
HETATM   17  C12 UNL     1       1.611  -2.523   0.041  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.366  -3.041   0.412  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.688  -2.219   0.683  1.00  0.00           C  
HETATM   20  O3  UNL     1      -1.871  -2.885   1.042  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.168  -2.269   1.044  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.257  -1.172   2.084  1.00  0.00           C  
HETATM   23  N1  UNL     1      -2.716   0.050   1.536  1.00  0.00           N  
HETATM   24  C17 UNL     1      -3.430   1.284   1.682  1.00  0.00           C  
HETATM   25  C18 UNL     1      -4.366   1.565   0.588  1.00  0.00           C  
HETATM   26  N2  UNL     1      -3.971   2.259  -0.492  1.00  0.00           N  
HETATM   27  C19 UNL     1      -4.811   2.534  -1.518  1.00  0.00           C  
HETATM   28  C20 UNL     1      -6.123   2.100  -1.483  1.00  0.00           C  
HETATM   29  C21 UNL     1      -6.517   1.388  -0.368  1.00  0.00           C  
HETATM   30  N3  UNL     1      -5.647   1.136   0.631  1.00  0.00           N  
HETATM   31  H1  UNL     1       0.866   0.720   0.142  1.00  0.00           H  
HETATM   32  H2  UNL     1       2.384   1.064  -1.465  1.00  0.00           H  
HETATM   33  H3  UNL     1       4.589   1.898  -2.105  1.00  0.00           H  
HETATM   34  H4  UNL     1       6.449  -1.379  -0.203  1.00  0.00           H  
HETATM   35  H5  UNL     1       4.216  -2.271   0.474  1.00  0.00           H  
HETATM   36  H6  UNL     1       2.452  -3.161  -0.177  1.00  0.00           H  
HETATM   37  H7  UNL     1       0.247  -4.114   0.482  1.00  0.00           H  
HETATM   38  H8  UNL     1      -3.905  -3.051   1.353  1.00  0.00           H  
HETATM   39  H9  UNL     1      -3.445  -1.934   0.042  1.00  0.00           H  
HETATM   40  H10 UNL     1      -2.561  -1.486   2.914  1.00  0.00           H  
HETATM   41  H11 UNL     1      -4.265  -1.049   2.490  1.00  0.00           H  
HETATM   42  H12 UNL     1      -3.927   1.278   2.686  1.00  0.00           H  
HETATM   43  H13 UNL     1      -2.659   2.106   1.759  1.00  0.00           H  
HETATM   44  H14 UNL     1      -4.507   3.093  -2.395  1.00  0.00           H  
HETATM   45  H15 UNL     1      -6.816   2.306  -2.289  1.00  0.00           H  
HETATM   46  H16 UNL     1      -7.549   1.044  -0.334  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   23
CONECT    3    4    4   19
CONECT    4    5   31
CONECT    5    6   17   17
CONECT    6    7    7   16
CONECT    7    8   32
CONECT    8    9    9   33
CONECT    9   10   15
CONECT   10   11
CONECT   11   12   13   14
CONECT   15   16   16   34
CONECT   16   35
CONECT   17   18   36
CONECT   18   19   19   37
CONECT   19   20
CONECT   20   21
CONECT   21   22   38   39
CONECT   22   23   40   41
CONECT   23   24
CONECT   24   25   42   43
CONECT   25   26   26   30
CONECT   26   27
CONECT   27   28   28   44
CONECT   28   29   45
CONECT   29   30   30   46
END

HMDB0251742
     RDKit          3D
Eleclazine
 46 49  0  0  0  0  0  0  0  0999 V2000
   -1.2084    1.3131    0.3505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878    0.1722    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841   -0.8558    0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490   -0.3412    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171   -1.1651   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303   -0.6569   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532    0.5055   -1.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4944    0.9685   -1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6635    0.3007   -1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919    0.8178   -1.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4973    1.7236   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7014    2.1940   -1.0858 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6373    2.8242   -0.5247 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5621    1.1442    0.5970 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193   -0.8648   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2824   -1.3506   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115   -2.5230    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657   -3.0414    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885   -2.2186    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712   -2.8855    1.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1682   -2.2687    1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575   -1.1716    2.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158    0.0505    1.5362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297    1.2838    1.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3659    1.5645    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714    2.2590   -0.4923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8114    2.5340   -1.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1226    2.1003   -1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5170    1.3881   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6472    1.1363    0.6315 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662    0.7196    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844    1.0642   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886    1.8975   -2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4488   -1.3787   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156   -2.2705    0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519   -3.1609   -0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474   -4.1141    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049   -3.0512    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4447   -1.9342    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612   -1.4861    2.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2646   -1.0488    2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9273    1.2781    2.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6585    2.1057    1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5066    3.0928   -2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8164    2.3056   -2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5486    1.0438   -0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  9 15  1  0
 15 16  2  0
  5 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 23  2  1  0
 30 25  1  0
 19  3  1  0
 16  6  1  0
  4 31  1  0
  7 32  1  0
  8 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 24 42  1  0
 24 43  1  0
 27 44  1  0
 28 45  1  0
 29 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₁₆F₃N₃O₃

Average Molecular Weight

415.372

Monoisotopic Molecular Weight

415.114375876

IUPAC Name

4-[(pyrimidin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-5-one

Traditional Name

4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

CAS Registry Number

Not Available

SMILES

FC(F)(F)OC1=CC=C(C=C1)C1=CC=C2OCCN(CC3=NC=CC=N3)C(=O)C2=C1

InChI Identifier

InChI=1S/C21H16F3N3O3/c22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19/h1-9,12H,10-11,13H2

InChI Key

YNUAEEJQYHYLMS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoxazepines. These are organic compounds containing a benzene fused to an oxazepine ring (a seven-membered ring with four carbon atoms, one oxygen atom, and a nitrogen atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxazepines

Sub Class

Not Available

Direct Parent

Benzoxazepines

Alternative Parents

Substituents

Benzoxazepine
Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Pyrimidine
Benzenoid
Heteroaromatic compound
Tertiary carboxylic acid amide
Trihalomethane
Carboxamide group
Lactam
Carboxylic acid derivative
Ether
Oxacycle
Azacycle
Organofluoride
Organohalogen compound
Hydrocarbon derivative
Alkyl fluoride
Organic nitrogen compound
Halomethane
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Alkyl halide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.29	ALOGPS
logP	4.35	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	0.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	64.55 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	98.42 m³·mol⁻¹	ChemAxon
Polarizability	39.47 Å³	ChemAxon
Number of Rings	4	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]+	195.912	30932474
DeepCCS	[M-H]-	193.554	30932474
DeepCCS	[M-2H]-	227.386	30932474
DeepCCS	[M+Na]+	202.613	30932474
AllCCS	[M+H]+	194.9	32859911
AllCCS	[M+H-H2O]+	192.2	32859911
AllCCS	[M+NH4]+	197.3	32859911
AllCCS	[M+Na]+	198.0	32859911
AllCCS	[M-H]-	190.6	32859911
AllCCS	[M+Na-2H]-	189.8	32859911
AllCCS	[M+HCOO]-	189.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Eleclazine	FC(F)(F)OC1=CC=C(C=C1)C1=CC=C2OCCN(CC3=NC=CC=N3)C(=O)C2=C1	3730.2	Standard polar	33892256
Eleclazine	FC(F)(F)OC1=CC=C(C=C1)C1=CC=C2OCCN(CC3=NC=CC=N3)C(=O)C2=C1	3046.8	Standard non polar	33892256
Eleclazine	FC(F)(F)OC1=CC=C(C=C1)C1=CC=C2OCCN(CC3=NC=CC=N3)C(=O)C2=C1	2951.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Eleclazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9017000000-9b49b800ddff11e04869	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eleclazine 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 - Eleclazine 10V, Positive-QTOF	splash10-014i-1005900000-b7e3dddbceddb1ff3f93	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eleclazine 20V, Positive-QTOF	splash10-000i-3029200000-8a160f7bf549224d42df	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eleclazine 40V, Positive-QTOF	splash10-0udl-8191000000-808f6100fc34a90fae9f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eleclazine 10V, Negative-QTOF	splash10-03di-0001900000-4e197e0eca4290a5a008	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eleclazine 20V, Negative-QTOF	splash10-03di-0109200000-f4445098850fa176469a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eleclazine 40V, Negative-QTOF	splash10-001i-9660000000-62ffe9d471b7447bc840	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eleclazine 10V, Positive-QTOF	splash10-014i-0000900000-60f43999150ae815733c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eleclazine 20V, Positive-QTOF	splash10-014i-3001900000-415f9c08f1855799b1a3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eleclazine 40V, Positive-QTOF	splash10-0006-9456000000-77052c8ed130e32a71aa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eleclazine 10V, Negative-QTOF	splash10-03di-0000900000-99d4fb9a690629703632	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eleclazine 20V, Negative-QTOF	splash10-03di-1009500000-cb2212a66bf93894afdd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eleclazine 40V, Negative-QTOF	splash10-03dl-9388400000-b776cea3689b095fd1f3	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

DB12394

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71183216

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 Eleclazine (HMDB0251742)

MOL for HMDB0251742 (Eleclazine)

3D MOL for HMDB0251742 (Eleclazine)

3D SDF for HMDB0251742 (Eleclazine)

3D-SDF for HMDB0251742 (Eleclazine)

PDB for HMDB0251742 (Eleclazine)

3D PDB for HMDB0251742 (Eleclazine)

SMILES for HMDB0251742 (Eleclazine)

INCHI for HMDB0251742 (Eleclazine)

Structure for HMDB0251742 (Eleclazine)

3D Structure for HMDB0251742 (Eleclazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra