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 09:27:45 UTC

Update Date

2021-09-26 23:04:05 UTC

HMDB ID

HMDB0251835

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Epanolol

Description

Epanolol, also known as visacor or ICI 141, belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review a significant number of articles have been published on Epanolol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Epanolol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Epanolol 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


  Mrv1652306231722482D          

 27 28  0  0  0  0            999 V2000
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   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
    7.8592   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   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
  5  7  1  0  0  0  0
  7  8  3  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 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
 11 27  1  0  0  0  0
M  END

HMDB0251835
     RDKit          3D
Epanolol
 50 51  0  0  0  0  0  0  0  0999 V2000
   -5.3922   -1.1870   -3.1117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0861   -1.0202   -2.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9270   -0.8197   -1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2709   -1.0947   -0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0106   -0.9192    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3191   -0.4633    1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9939   -0.1706    1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2275   -0.3155    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0151   -0.0989    0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957    0.1447   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705    1.3942    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149    2.5931   -0.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115    1.1186    0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974    1.3172    0.0274 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020    0.5261    0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693    0.8691   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620    0.0860    0.5201 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298   -0.6734    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885   -1.1410    1.8643 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -1.4183   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8979   -0.9233   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7489   -1.4967    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0256   -1.0532    1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4769    0.0490    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656    0.5358    0.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6529    0.5967   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3843    0.1684   -0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7617   -1.4754   -1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0634   -1.1790    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8760   -0.3078    2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5661    0.1640    2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4747    0.0222   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1175   -0.7162    0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6787    1.5422    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549    2.6143   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721    0.0836    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5510    1.8720    1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3070    2.3253   -0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311    0.7157    1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781   -0.5401    0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406    0.8722   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060    1.9950    0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079    0.4742    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601   -1.0691   -1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368   -2.4343   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372   -2.3076    1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6432   -1.4696    1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5120    0.1195    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0790    1.4538   -1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7450    0.6407   -1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
  8  3  1  0
 27 21  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 20 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
M  END


  Mrv1652306231722482D          

 27 28  0  0  0  0            999 V2000
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   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
    7.8592   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   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
  5  7  1  0  0  0  0
  7  8  3  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 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
 11 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251835

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CNCCNC(=O)CC1=CC=C(O)C=C1)COC1=CC=CC=C1C#N

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N3O4/c21-12-16-3-1-2-4-19(16)27-14-18(25)13-22-9-10-23-20(26)11-15-5-7-17(24)8-6-15/h1-8,18,22,24-25H,9-11,13-14H2,(H,23,26)

> <INCHI_KEY>
YARKMNAWFIMDKV-UHFFFAOYSA-N

> <FORMULA>
C20H23N3O4

> <MOLECULAR_WEIGHT>
369.421

> <EXACT_MASS>
369.168856233

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.49740123008709

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-{[3-(2-cyanophenoxy)-2-hydroxypropyl]amino}ethyl)-2-(4-hydroxyphenyl)acetamide

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
0.9069390249425807

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.05549679788922

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.575379546851453

> <JCHEM_PKA_STRONGEST_BASIC>
8.71343152794092

> <JCHEM_POLAR_SURFACE_AREA>
114.61000000000001

> <JCHEM_REFRACTIVITY>
101.0261

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epanolol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251835
     RDKit          3D
Epanolol
 50 51  0  0  0  0  0  0  0  0999 V2000
   -5.3922   -1.1870   -3.1117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0861   -1.0202   -2.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9270   -0.8197   -1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2709   -1.0947   -0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0106   -0.9192    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3191   -0.4633    1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9939   -0.1706    1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2275   -0.3155    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0151   -0.0989    0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957    0.1447   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705    1.3942    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149    2.5931   -0.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115    1.1186    0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974    1.3172    0.0274 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020    0.5261    0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693    0.8691   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620    0.0860    0.5201 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298   -0.6734    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885   -1.1410    1.8643 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -1.4183   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8979   -0.9233   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7489   -1.4967    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0256   -1.0532    1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4769    0.0490    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656    0.5358    0.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6529    0.5967   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3843    0.1684   -0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7617   -1.4754   -1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0634   -1.1790    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8760   -0.3078    2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5661    0.1640    2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4747    0.0222   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1175   -0.7162    0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6787    1.5422    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549    2.6143   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721    0.0836    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5510    1.8720    1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3070    2.3253   -0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311    0.7157    1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781   -0.5401    0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406    0.8722   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060    1.9950    0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079    0.4742    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601   -1.0691   -1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368   -2.4343   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372   -2.3076    1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6432   -1.4696    1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5120    0.1195    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0790    1.4538   -1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7450    0.6407   -1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
  8  3  1  0
 27 21  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 20 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
M  END

HEADER    PROTEIN                                 23-JUN-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JUN-17         0                                  
HETATM    1  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.667 -15.400   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      10.669 -12.320   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      14.670 -11.550   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.004 -13.860   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      22.673 -14.630   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   27                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   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                                                            
CONECT   27   11                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0251835
HETATM    1  N1  UNL     1      -5.392  -1.187  -3.112  1.00  0.00           N  
HETATM    2  C1  UNL     1      -6.086  -1.020  -2.156  1.00  0.00           C  
HETATM    3  C2  UNL     1      -6.927  -0.820  -1.035  1.00  0.00           C  
HETATM    4  C3  UNL     1      -8.271  -1.095  -0.983  1.00  0.00           C  
HETATM    5  C4  UNL     1      -9.011  -0.919   0.197  1.00  0.00           C  
HETATM    6  C5  UNL     1      -8.319  -0.463   1.269  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.994  -0.171   1.304  1.00  0.00           C  
HETATM    8  C7  UNL     1      -6.228  -0.315   0.207  1.00  0.00           C  
HETATM    9  O1  UNL     1      -5.015  -0.099   0.042  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.696   0.145  -0.101  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.071   1.394   0.368  1.00  0.00           C  
HETATM   12  O2  UNL     1      -3.315   2.593  -0.209  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.711   1.119   0.944  1.00  0.00           C  
HETATM   14  N2  UNL     1      -0.597   1.317   0.027  1.00  0.00           N  
HETATM   15  C11 UNL     1       0.502   0.526   0.583  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.869   0.869  -0.005  1.00  0.00           C  
HETATM   17  N3  UNL     1       2.862   0.086   0.520  1.00  0.00           N  
HETATM   18  C13 UNL     1       3.830  -0.673   1.061  1.00  0.00           C  
HETATM   19  O3  UNL     1       4.488  -1.141   1.864  1.00  0.00           O  
HETATM   20  C14 UNL     1       4.575  -1.418  -0.320  1.00  0.00           C  
HETATM   21  C15 UNL     1       5.898  -0.923  -0.143  1.00  0.00           C  
HETATM   22  C16 UNL     1       6.749  -1.497   0.802  1.00  0.00           C  
HETATM   23  C17 UNL     1       8.026  -1.053   1.062  1.00  0.00           C  
HETATM   24  C18 UNL     1       8.477   0.049   0.330  1.00  0.00           C  
HETATM   25  O4  UNL     1       9.766   0.536   0.592  1.00  0.00           O  
HETATM   26  C19 UNL     1       7.653   0.597  -0.595  1.00  0.00           C  
HETATM   27  C20 UNL     1       6.384   0.168  -0.870  1.00  0.00           C  
HETATM   28  H1  UNL     1      -8.762  -1.475  -1.864  1.00  0.00           H  
HETATM   29  H2  UNL     1     -10.063  -1.179   0.191  1.00  0.00           H  
HETATM   30  H3  UNL     1      -8.876  -0.308   2.185  1.00  0.00           H  
HETATM   31  H4  UNL     1      -6.566   0.164   2.302  1.00  0.00           H  
HETATM   32  H5  UNL     1      -3.475   0.022  -1.235  1.00  0.00           H  
HETATM   33  H6  UNL     1      -3.117  -0.716   0.339  1.00  0.00           H  
HETATM   34  H7  UNL     1      -3.679   1.542   1.418  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.555   2.614  -1.172  1.00  0.00           H  
HETATM   36  H9  UNL     1      -1.672   0.084   1.400  1.00  0.00           H  
HETATM   37  H10 UNL     1      -1.551   1.872   1.789  1.00  0.00           H  
HETATM   38  H11 UNL     1      -0.307   2.325  -0.045  1.00  0.00           H  
HETATM   39  H12 UNL     1       0.531   0.716   1.660  1.00  0.00           H  
HETATM   40  H13 UNL     1       0.378  -0.540   0.339  1.00  0.00           H  
HETATM   41  H14 UNL     1       1.841   0.872  -1.147  1.00  0.00           H  
HETATM   42  H15 UNL     1       2.106   1.995   0.236  1.00  0.00           H  
HETATM   43  H16 UNL     1       2.508   0.474   1.808  1.00  0.00           H  
HETATM   44  H17 UNL     1       3.960  -1.069  -1.109  1.00  0.00           H  
HETATM   45  H18 UNL     1       4.437  -2.434  -0.021  1.00  0.00           H  
HETATM   46  H19 UNL     1       6.437  -2.308   1.422  1.00  0.00           H  
HETATM   47  H20 UNL     1       8.643  -1.470   1.805  1.00  0.00           H  
HETATM   48  H21 UNL     1      10.512   0.119   0.123  1.00  0.00           H  
HETATM   49  H22 UNL     1       8.079   1.454  -1.165  1.00  0.00           H  
HETATM   50  H23 UNL     1       5.745   0.641  -1.588  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   28
CONECT    5    6    6   29
CONECT    6    7   30
CONECT    7    8    8   31
CONECT    8    9
CONECT    9   10
CONECT   10   11   32   33
CONECT   11   12   13   34
CONECT   12   35
CONECT   13   14   36   37
CONECT   14   15   38
CONECT   15   16   39   40
CONECT   16   17   41   42
CONECT   17   18   43
CONECT   18   19   19   20
CONECT   20   21   44   45
CONECT   21   22   22   27
CONECT   22   23   46
CONECT   23   24   24   47
CONECT   24   25   26
CONECT   25   48
CONECT   26   27   27   49
CONECT   27   50
END

HMDB0251835
     RDKit          3D
Epanolol
 50 51  0  0  0  0  0  0  0  0999 V2000
   -5.3922   -1.1870   -3.1117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0861   -1.0202   -2.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9270   -0.8197   -1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2709   -1.0947   -0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0106   -0.9192    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3191   -0.4633    1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9939   -0.1706    1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2275   -0.3155    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0151   -0.0989    0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957    0.1447   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0705    1.3942    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149    2.5931   -0.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115    1.1186    0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974    1.3172    0.0274 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020    0.5261    0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693    0.8691   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620    0.0860    0.5201 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298   -0.6734    1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885   -1.1410    1.8643 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -1.4183   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8979   -0.9233   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7489   -1.4967    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0256   -1.0532    1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4769    0.0490    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656    0.5358    0.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6529    0.5967   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3843    0.1684   -0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7617   -1.4754   -1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0634   -1.1790    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8760   -0.3078    2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5661    0.1640    2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4747    0.0222   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1175   -0.7162    0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6787    1.5422    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549    2.6143   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721    0.0836    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5510    1.8720    1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3070    2.3253   -0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311    0.7157    1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781   -0.5401    0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406    0.8722   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060    1.9950    0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079    0.4742    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601   -1.0691   -1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368   -2.4343   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372   -2.3076    1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6432   -1.4696    1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5120    0.1195    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0790    1.4538   -1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7450    0.6407   -1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
  8  3  1  0
 27 21  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 20 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
ICI 141	HMDB
292EPANOLOL	HMDB
N-(2-((3-(2-Cyanophenoxy)-2-hydroxypropyl)amino)ethyl)-4-hydroxyphenylacetamide	HMDB
Visacor	HMDB

Chemical Formula

C₂₀H₂₃N₃O₄

Average Molecular Weight

369.421

Monoisotopic Molecular Weight

369.168856233

IUPAC Name

N-(2-{[3-(2-cyanophenoxy)-2-hydroxypropyl]amino}ethyl)-2-(4-hydroxyphenyl)acetamide

Traditional Name

epanolol

CAS Registry Number

Not Available

SMILES

OC(CNCCNC(=O)CC1=CC=C(O)C=C1)COC1=CC=CC=C1C#N

InChI Identifier

InChI=1S/C20H23N3O4/c21-12-16-3-1-2-4-19(16)27-14-18(25)13-22-9-10-23-20(26)11-15-5-7-17(24)8-6-15/h1-8,18,22,24-25H,9-11,13-14H2,(H,23,26)

InChI Key

YARKMNAWFIMDKV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Benzonitrile
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
1,2-aminoalcohol
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Secondary aliphatic amine
Ether
Carbonitrile
Nitrile
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Organic oxygen compound
Amine
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

acetamides (CHEBI:4800 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0251835)

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	0.87	ALOGPS
logP	0.91	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.58	ChemAxon
pKa (Strongest Basic)	8.71	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	114.61 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	101.03 m³·mol⁻¹	ChemAxon
Polarizability	39.5 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]+	179.5	30932474
DeepCCS	[M-H]-	177.142	30932474
DeepCCS	[M-2H]-	210.852	30932474
DeepCCS	[M+Na]+	186.079	30932474
AllCCS	[M+H]+	187.8	32859911
AllCCS	[M+H-H2O]+	185.1	32859911
AllCCS	[M+NH4]+	190.3	32859911
AllCCS	[M+Na]+	191.0	32859911
AllCCS	[M-H]-	186.7	32859911
AllCCS	[M+Na-2H]-	187.1	32859911
AllCCS	[M+HCOO]-	187.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Epanolol	OC(CNCCNC(=O)CC1=CC=C(O)C=C1)COC1=CC=CC=C1C#N	4126.0	Standard polar	33892256
Epanolol	OC(CNCCNC(=O)CC1=CC=C(O)C=C1)COC1=CC=CC=C1C#N	2955.5	Standard non polar	33892256
Epanolol	OC(CNCCNC(=O)CC1=CC=C(O)C=C1)COC1=CC=CC=C1C#N	3559.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Epanolol,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(=O)N(CCNCC(COC2=CC=CC=C2C#N)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3414.3	Semi standard non polar	33892256
Epanolol,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(=O)N(CCNCC(COC2=CC=CC=C2C#N)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3187.5	Standard non polar	33892256
Epanolol,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(=O)N(CCNCC(COC2=CC=CC=C2C#N)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4079.0	Standard polar	33892256
Epanolol,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CC(=O)NCCN(CC(COC2=CC=CC=C2C#N)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3523.8	Semi standard non polar	33892256
Epanolol,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CC(=O)NCCN(CC(COC2=CC=CC=C2C#N)O[Si](C)(C)C)[Si](C)(C)C)C=C1	3175.3	Standard non polar	33892256
Epanolol,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CC(=O)NCCN(CC(COC2=CC=CC=C2C#N)O[Si](C)(C)C)[Si](C)(C)C)C=C1	4134.2	Standard polar	33892256
Epanolol,3TMS,isomer #3	C[Si](C)(C)OC(COC1=CC=CC=C1C#N)CN(CCN(C(=O)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	3480.9	Semi standard non polar	33892256
Epanolol,3TMS,isomer #3	C[Si](C)(C)OC(COC1=CC=CC=C1C#N)CN(CCN(C(=O)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	3300.9	Standard non polar	33892256
Epanolol,3TMS,isomer #3	C[Si](C)(C)OC(COC1=CC=CC=C1C#N)CN(CCN(C(=O)CC1=CC=C(O)C=C1)[Si](C)(C)C)[Si](C)(C)C	4307.2	Standard polar	33892256
Epanolol,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(=O)N(CCN(CC(O)COC2=CC=CC=C2C#N)[Si](C)(C)C)[Si](C)(C)C)C=C1	3479.4	Semi standard non polar	33892256
Epanolol,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(=O)N(CCN(CC(O)COC2=CC=CC=C2C#N)[Si](C)(C)C)[Si](C)(C)C)C=C1	3260.9	Standard non polar	33892256
Epanolol,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(=O)N(CCN(CC(O)COC2=CC=CC=C2C#N)[Si](C)(C)C)[Si](C)(C)C)C=C1	4222.2	Standard polar	33892256
Epanolol,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(=O)N(CCN(CC(COC2=CC=CC=C2C#N)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3464.0	Semi standard non polar	33892256
Epanolol,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(=O)N(CCN(CC(COC2=CC=CC=C2C#N)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3246.5	Standard non polar	33892256
Epanolol,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(=O)N(CCN(CC(COC2=CC=CC=C2C#N)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3947.8	Standard polar	33892256
Epanolol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)N(CCNCC(COC2=CC=CC=C2C#N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4130.4	Semi standard non polar	33892256
Epanolol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)N(CCNCC(COC2=CC=CC=C2C#N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3746.4	Standard non polar	33892256
Epanolol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)N(CCNCC(COC2=CC=CC=C2C#N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4173.4	Standard polar	33892256
Epanolol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)NCCN(CC(COC2=CC=CC=C2C#N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4248.6	Semi standard non polar	33892256
Epanolol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)NCCN(CC(COC2=CC=CC=C2C#N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3735.6	Standard non polar	33892256
Epanolol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)NCCN(CC(COC2=CC=CC=C2C#N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4229.7	Standard polar	33892256
Epanolol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(COC1=CC=CC=C1C#N)CN(CCN(C(=O)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4219.1	Semi standard non polar	33892256
Epanolol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(COC1=CC=CC=C1C#N)CN(CCN(C(=O)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3844.0	Standard non polar	33892256
Epanolol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(COC1=CC=CC=C1C#N)CN(CCN(C(=O)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4375.3	Standard polar	33892256
Epanolol,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)N(CCN(CC(O)COC2=CC=CC=C2C#N)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4242.6	Semi standard non polar	33892256
Epanolol,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)N(CCN(CC(O)COC2=CC=CC=C2C#N)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3789.2	Standard non polar	33892256
Epanolol,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)N(CCN(CC(O)COC2=CC=CC=C2C#N)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4313.6	Standard polar	33892256
Epanolol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)N(CCN(CC(COC2=CC=CC=C2C#N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4432.7	Semi standard non polar	33892256
Epanolol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)N(CCN(CC(COC2=CC=CC=C2C#N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3917.1	Standard non polar	33892256
Epanolol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)N(CCN(CC(COC2=CC=CC=C2C#N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4098.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Epanolol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1930000000-6e3417093dd2401ed9e4	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epanolol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epanolol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epanolol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epanolol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epanolol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epanolol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epanolol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epanolol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epanolol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epanolol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epanolol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epanolol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epanolol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epanolol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epanolol GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epanolol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epanolol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epanolol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epanolol GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epanolol GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epanolol GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-04	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 - Epanolol 10V, Positive-QTOF	splash10-0089-1594000000-449be0c085999e96c9d6	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epanolol 20V, Positive-QTOF	splash10-05cu-5970000000-8123d0c3f7b1fb139583	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epanolol 40V, Positive-QTOF	splash10-0ab9-7900000000-e88a407240e5ff3f5ca5	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epanolol 10V, Negative-QTOF	splash10-014i-0917000000-1a1d7f3f173dce335b11	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epanolol 20V, Negative-QTOF	splash10-014i-0900000000-a64ad755518eaaa9aebc	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epanolol 40V, Negative-QTOF	splash10-014i-7900000000-e554358cb3ef99bdcdf3	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epanolol 10V, Positive-QTOF	splash10-00dr-0339000000-9dc50d239b6474659bdd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epanolol 20V, Positive-QTOF	splash10-05o0-0951000000-a2eb2f20fa0fee8749aa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epanolol 40V, Positive-QTOF	splash10-0ab9-2900000000-46b7b1389f838ab165da	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epanolol 10V, Negative-QTOF	splash10-0002-0190000000-24b17fe9eb14f12f06a1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epanolol 20V, Negative-QTOF	splash10-053r-2950000000-3829b806e01e177950f9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epanolol 40V, Negative-QTOF	splash10-066r-5900000000-08c79046795f144ccaad	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

DB13757

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

65013

KEGG Compound ID

C11773

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Epanolol

METLIN ID

Not Available

PubChem Compound

72014

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 Epanolol (HMDB0251835)

MOL for HMDB0251835 (Epanolol)

3D MOL for HMDB0251835 (Epanolol)

3D SDF for HMDB0251835 (Epanolol)

3D-SDF for HMDB0251835 (Epanolol)

PDB for HMDB0251835 (Epanolol)

3D PDB for HMDB0251835 (Epanolol)

SMILES for HMDB0251835 (Epanolol)

INCHI for HMDB0251835 (Epanolol)

Structure for HMDB0251835 (Epanolol)

3D Structure for HMDB0251835 (Epanolol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra