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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:33:13 UTC

Update Date

2021-09-26 23:05:19 UTC

HMDB ID

HMDB0252624

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(E)-(4R,9As)-7-[3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]-4-(3,4,5-trifluorophenyl)hexahydropyrido[2,1-c][1,4]oxazin-6-one

Description

(E)-(4R,9As)-7-[3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]-4-(3,4,5-trifluorophenyl)hexahydropyrido[2,1-c][1,4]oxazin-6-one belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond. Based on a literature review very few articles have been published on (E)-(4R,9As)-7-[3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]-4-(3,4,5-trifluorophenyl)hexahydropyrido[2,1-c][1,4]oxazin-6-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). (e)-(4r,9as)-7-[3-methoxy-4-(4-methyl-1h-imidazol-1-yl)benzylidene]-4-(3,4,5-trifluorophenyl)hexahydropyrido[2,1-c][1,4]oxazin-6-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (E)-(4R,9As)-7-[3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]-4-(3,4,5-trifluorophenyl)hexahydropyrido[2,1-c][1,4]oxazin-6-one 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


  Mrv1652309112112332D          

 35 39  0  0  0  0            999 V2000
   -0.8974   -6.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -6.2195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 33  1  0  0  0  0
  8 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END

HMDB0252624
     RDKit          3D
(E)-(4R,9As)-7-[3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]-4-(3,4,5-...
 59 63  0  0  0  0  0  0  0  0999 V2000
    2.7964    0.9702    2.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471    0.9984    1.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3502    0.8207    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900    0.6110    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283    0.4252   -1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369    0.1715   -1.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -0.6958   -0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842   -1.6117    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206   -1.3430    1.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129   -1.9184    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7387   -1.9032    1.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7982   -2.6173    1.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0376   -2.4941   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4621   -1.2274   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1172   -0.0161   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3052   -0.0533    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9351    1.1161    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1140    1.0647    1.5456 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3700    2.3258    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9926    3.4462    1.0507 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1878    2.3939   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0435   -0.8090   -1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7767    0.6584   -1.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6553    1.0491   -0.4729 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3796    2.0370   -1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0456    1.7994    2.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3068   -0.6273    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2208   -0.5236    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  4  5  1  0
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  6  7  2  3
  7  8  1  0
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 29  3  1  0
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 35 59  1  0
M  END


  Mrv1652309112112332D          

 35 39  0  0  0  0            999 V2000
   -0.8974   -6.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -6.2195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
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  8  9  1  0  0  0  0
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 23 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
 27 33  1  0  0  0  0
  8 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252624

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C=CC(C=C2CCC3COCC(N3C2=O)C2=CC(F)=C(F)C(F)=C2)=C1)N1C=NC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H24F3N3O3/c1-15-11-31(14-30-15)22-6-3-16(8-24(22)34-2)7-17-4-5-19-12-35-13-23(32(19)26(17)33)18-9-20(27)25(29)21(28)10-18/h3,6-11,14,19,23H,4-5,12-13H2,1-2H3

> <INCHI_KEY>
VHNYOQKVZQVBLC-UHFFFAOYSA-N

> <FORMULA>
C26H24F3N3O3

> <MOLECULAR_WEIGHT>
483.491

> <EXACT_MASS>
483.176976134

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
47.555054043052806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]methylidene}-4-(3,4,5-trifluorophenyl)-octahydropyrido[2,1-c][1,4]oxazin-6-one

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.933558058333333

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.274348013111811

> <JCHEM_POLAR_SURFACE_AREA>
56.59

> <JCHEM_REFRACTIVITY>
134.58179999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene}-4-(3,4,5-trifluorophenyl)-hexahydropyrido[2,1-c][1,4]oxazin-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252624
     RDKit          3D
(E)-(4R,9As)-7-[3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]-4-(3,4,5-...
 59 63  0  0  0  0  0  0  0  0999 V2000
    2.7964    0.9702    2.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471    0.9984    1.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3502    0.8207    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900    0.6110    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283    0.4252   -1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369    0.1715   -1.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -0.6958   -0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842   -1.6117    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206   -1.3430    1.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129   -1.9184    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7387   -1.9032    1.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7982   -2.6173    1.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0376   -2.4941   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4621   -1.2274   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1172   -0.0161   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3052   -0.0533    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9351    1.1161    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1140    1.0647    1.5456 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3700    2.3258    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9926    3.4462    1.0507 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1878    2.3939   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389    3.6172   -0.3079 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5634    1.2196   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398   -1.2962   -0.5014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -0.8090   -1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736   -0.4790   -2.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    0.4504   -2.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767    0.6584   -1.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592    0.8473   -0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6553    1.0491   -0.4729 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3796    2.0370   -1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6706    1.9208   -0.6580 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849    0.8585    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0050    0.3574    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149    0.3375    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456    1.7994    2.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2751    1.0780    3.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181    0.0288    2.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669    0.6066    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3075    0.7726   -2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384   -1.6092    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929   -2.6894   -0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421   -0.2848    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -1.8755    2.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3764   -3.0058    0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631   -2.3111    2.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9654   -0.8305    1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1036   -2.5212   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5855   -3.3357   -0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5936   -1.3571   -1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8341   -0.9533    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6411    1.3882   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916    0.3055   -3.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493    0.6680   -2.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    2.8284   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7911    0.1955    1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3068   -0.6273    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    1.0213    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2208   -0.5236    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  1  0
 24 25  1  0
 25 26  2  0
  5 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 29  3  1  0
 35 30  1  0
 25  7  1  0
 24 10  1  0
 23 15  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  6 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 16 51  1  0
 23 52  1  0
 27 53  1  0
 28 54  1  0
 31 55  1  0
 34 56  1  0
 34 57  1  0
 34 58  1  0
 35 59  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.675 -12.856   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770 -11.610   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.246 -10.145   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.000  -9.240   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.246 -10.145   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.770 -11.610   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   31  F   UNK     0       2.667  -7.700   0.000  0.00  0.00           F+0
HETATM   32  F   UNK     0       5.335  -9.240   0.000  0.00  0.00           F+0
HETATM   33  F   UNK     0       8.002  -7.700   0.000  0.00  0.00           F+0
HETATM   34  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    4    8   12                                                  
CONECT    8    7    9   34                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   17   23                                                  
CONECT   23   22   14   24                                                  
CONECT   24   23                                                            
CONECT   25   21   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29   32                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   25                                                       
CONECT   31   29                                                            
CONECT   32   28                                                            
CONECT   33   27                                                            
CONECT   34    8   35                                                       
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0252624
HETATM    1  C1  UNL     1       2.796   0.970   2.694  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.747   0.998   1.651  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.350   0.821   0.362  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.990   0.611   0.102  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.528   0.425  -1.175  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.137   0.171  -1.504  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.642  -0.696  -0.928  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.284  -1.612   0.180  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.321  -1.343   1.272  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.613  -1.918   0.729  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.739  -1.903   1.702  1.00  0.00           C  
HETATM   12  O2  UNL     1      -4.798  -2.617   1.204  1.00  0.00           O  
HETATM   13  C11 UNL     1      -5.038  -2.494  -0.131  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.462  -1.227  -0.737  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.117  -0.016  -0.272  1.00  0.00           C  
HETATM   16  C14 UNL     1      -6.305  -0.053   0.417  1.00  0.00           C  
HETATM   17  C15 UNL     1      -6.935   1.116   0.862  1.00  0.00           C  
HETATM   18  F1  UNL     1      -8.114   1.065   1.546  1.00  0.00           F  
HETATM   19  C16 UNL     1      -6.370   2.326   0.614  1.00  0.00           C  
HETATM   20  F2  UNL     1      -6.993   3.446   1.051  1.00  0.00           F  
HETATM   21  C17 UNL     1      -5.188   2.394  -0.070  1.00  0.00           C  
HETATM   22  F3  UNL     1      -4.639   3.617  -0.308  1.00  0.00           F  
HETATM   23  C18 UNL     1      -4.563   1.220  -0.511  1.00  0.00           C  
HETATM   24  N1  UNL     1      -3.040  -1.296  -0.501  1.00  0.00           N  
HETATM   25  C19 UNL     1      -2.043  -0.809  -1.388  1.00  0.00           C  
HETATM   26  O3  UNL     1      -2.374  -0.479  -2.563  1.00  0.00           O  
HETATM   27  C20 UNL     1       2.442   0.450  -2.214  1.00  0.00           C  
HETATM   28  C21 UNL     1       3.777   0.658  -1.940  1.00  0.00           C  
HETATM   29  C22 UNL     1       4.259   0.847  -0.649  1.00  0.00           C  
HETATM   30  N2  UNL     1       5.655   1.049  -0.473  1.00  0.00           N  
HETATM   31  C23 UNL     1       6.380   2.037  -1.045  1.00  0.00           C  
HETATM   32  N3  UNL     1       7.671   1.921  -0.658  1.00  0.00           N  
HETATM   33  C24 UNL     1       7.785   0.859   0.165  1.00  0.00           C  
HETATM   34  C25 UNL     1       9.005   0.357   0.824  1.00  0.00           C  
HETATM   35  C26 UNL     1       6.515   0.337   0.260  1.00  0.00           C  
HETATM   36  H1  UNL     1       2.046   1.799   2.532  1.00  0.00           H  
HETATM   37  H2  UNL     1       3.275   1.078   3.694  1.00  0.00           H  
HETATM   38  H3  UNL     1       2.218   0.029   2.613  1.00  0.00           H  
HETATM   39  H4  UNL     1       1.267   0.607   0.904  1.00  0.00           H  
HETATM   40  H5  UNL     1      -0.308   0.773  -2.327  1.00  0.00           H  
HETATM   41  H6  UNL     1       0.738  -1.609   0.509  1.00  0.00           H  
HETATM   42  H7  UNL     1      -0.493  -2.689  -0.120  1.00  0.00           H  
HETATM   43  H8  UNL     1      -1.442  -0.285   1.495  1.00  0.00           H  
HETATM   44  H9  UNL     1      -1.071  -1.876   2.187  1.00  0.00           H  
HETATM   45  H10 UNL     1      -2.376  -3.006   0.534  1.00  0.00           H  
HETATM   46  H11 UNL     1      -3.363  -2.311   2.672  1.00  0.00           H  
HETATM   47  H12 UNL     1      -3.965  -0.831   1.925  1.00  0.00           H  
HETATM   48  H13 UNL     1      -6.104  -2.521  -0.347  1.00  0.00           H  
HETATM   49  H14 UNL     1      -4.585  -3.336  -0.734  1.00  0.00           H  
HETATM   50  H15 UNL     1      -4.594  -1.357  -1.852  1.00  0.00           H  
HETATM   51  H16 UNL     1      -6.834  -0.953   0.667  1.00  0.00           H  
HETATM   52  H17 UNL     1      -3.641   1.388  -1.036  1.00  0.00           H  
HETATM   53  H18 UNL     1       2.092   0.305  -3.234  1.00  0.00           H  
HETATM   54  H19 UNL     1       4.449   0.668  -2.802  1.00  0.00           H  
HETATM   55  H20 UNL     1       6.050   2.828  -1.714  1.00  0.00           H  
HETATM   56  H21 UNL     1       8.791   0.195   1.896  1.00  0.00           H  
HETATM   57  H22 UNL     1       9.307  -0.627   0.369  1.00  0.00           H  
HETATM   58  H23 UNL     1       9.864   1.021   0.674  1.00  0.00           H  
HETATM   59  H24 UNL     1       6.221  -0.524   0.838  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    4   29
CONECT    4    5   39
CONECT    5    6   27   27
CONECT    6    7    7   40
CONECT    7    8   25
CONECT    8    9   41   42
CONECT    9   10   43   44
CONECT   10   11   24   45
CONECT   11   12   46   47
CONECT   12   13
CONECT   13   14   48   49
CONECT   14   15   24   50
CONECT   15   16   16   23
CONECT   16   17   51
CONECT   17   18   19   19
CONECT   19   20   21
CONECT   21   22   23   23
CONECT   23   52
CONECT   24   25
CONECT   25   26   26
CONECT   27   28   53
CONECT   28   29   29   54
CONECT   29   30
CONECT   30   31   35
CONECT   31   32   32   55
CONECT   32   33
CONECT   33   34   35   35
CONECT   34   56   57   58
CONECT   35   59
END

HMDB0252624
     RDKit          3D
(E)-(4R,9As)-7-[3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]-4-(3,4,5-...
 59 63  0  0  0  0  0  0  0  0999 V2000
    2.7964    0.9702    2.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471    0.9984    1.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3502    0.8207    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900    0.6110    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283    0.4252   -1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369    0.1715   -1.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -0.6958   -0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842   -1.6117    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206   -1.3430    1.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129   -1.9184    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7387   -1.9032    1.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7982   -2.6173    1.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0376   -2.4941   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4621   -1.2274   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1172   -0.0161   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3052   -0.0533    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9351    1.1161    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1140    1.0647    1.5456 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3700    2.3258    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9926    3.4462    1.0507 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1878    2.3939   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6389    3.6172   -0.3079 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5634    1.2196   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398   -1.2962   -0.5014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -0.8090   -1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736   -0.4790   -2.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    0.4504   -2.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767    0.6584   -1.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592    0.8473   -0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6553    1.0491   -0.4729 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3796    2.0370   -1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6706    1.9208   -0.6580 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849    0.8585    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0050    0.3574    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149    0.3375    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456    1.7994    2.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2751    1.0780    3.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181    0.0288    2.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669    0.6066    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3075    0.7726   -2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384   -1.6092    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929   -2.6894   -0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421   -0.2848    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -1.8755    2.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3764   -3.0058    0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631   -2.3111    2.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9654   -0.8305    1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1036   -2.5212   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5855   -3.3357   -0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5936   -1.3571   -1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8341   -0.9533    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6411    1.3882   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916    0.3055   -3.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493    0.6680   -2.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    2.8284   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7911    0.1955    1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3068   -0.6273    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    1.0213    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2208   -0.5236    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  1  0
 24 25  1  0
 25 26  2  0
  5 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 29  3  1  0
 35 30  1  0
 25  7  1  0
 24 10  1  0
 23 15  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  6 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 16 51  1  0
 23 52  1  0
 27 53  1  0
 28 54  1  0
 31 55  1  0
 34 56  1  0
 34 57  1  0
 34 58  1  0
 35 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₂₄F₃N₃O₃

Average Molecular Weight

483.491

Monoisotopic Molecular Weight

483.176976134

IUPAC Name

7-{[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]methylidene}-4-(3,4,5-trifluorophenyl)-octahydropyrido[2,1-c][1,4]oxazin-6-one

Traditional Name

7-{[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene}-4-(3,4,5-trifluorophenyl)-hexahydropyrido[2,1-c][1,4]oxazin-6-one

CAS Registry Number

Not Available

SMILES

COC1=C(C=CC(C=C2CCC3COCC(N3C2=O)C2=CC(F)=C(F)C(F)=C2)=C1)N1C=NC(C)=C1

InChI Identifier

InChI=1S/C26H24F3N3O3/c1-15-11-31(14-30-15)22-6-3-16(8-24(22)34-2)7-17-4-5-19-12-35-13-23(32(19)26(17)33)18-9-20(27)25(29)21(28)10-18/h3,6-11,14,19,23H,4-5,12-13H2,1-2H3

InChI Key

VHNYOQKVZQVBLC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxazinanes

Sub Class

Morpholines

Direct Parent

Phenylmorpholines

Alternative Parents

Substituents

Phenylmorpholine
1-phenylimidazole
Methoxyaniline
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Delta-lactam
Fluorobenzene
Halobenzene
Piperidinone
Aryl fluoride
Hydropyridine
N-substituted imidazole
Monocyclic benzene moiety
Benzenoid
Piperidine
Aryl halide
Azole
Tertiary carboxylic acid amide
Heteroaromatic compound
Imidazole
Carboxamide group
Lactam
Ether
Carboxylic acid derivative
Oxacycle
Azacycle
Dialkyl ether
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic oxide
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)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.58	ALOGPS
logP	3.93	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	6.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	56.59 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	134.58 m³·mol⁻¹	ChemAxon
Polarizability	47.56 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	218.461	30932474
DeepCCS	[M-H]-	215.843	30932474
DeepCCS	[M-2H]-	249.454	30932474
DeepCCS	[M+Na]+	225.958	30932474
AllCCS	[M+H]+	215.0	32859911
AllCCS	[M+H-H2O]+	212.9	32859911
AllCCS	[M+NH4]+	216.9	32859911
AllCCS	[M+Na]+	217.5	32859911
AllCCS	[M-H]-	210.0	32859911
AllCCS	[M+Na-2H]-	210.4	32859911
AllCCS	[M+HCOO]-	211.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.7723 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.33 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1505.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	198.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	192.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	174.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	118.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	433.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	450.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	318.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1000.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	371.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1194.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	301.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	342.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	283.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	399.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	33.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-(4R,9As)-7-[3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]-4-(3,4,5-trifluorophenyl)hexahydropyrido[2,1-c][1,4]oxazin-6-one	COC1=C(C=CC(C=C2CCC3COCC(N3C2=O)C2=CC(F)=C(F)C(F)=C2)=C1)N1C=NC(C)=C1	4338.2	Standard polar	33892256
(E)-(4R,9As)-7-[3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]-4-(3,4,5-trifluorophenyl)hexahydropyrido[2,1-c][1,4]oxazin-6-one	COC1=C(C=CC(C=C2CCC3COCC(N3C2=O)C2=CC(F)=C(F)C(F)=C2)=C1)N1C=NC(C)=C1	3343.9	Standard non polar	33892256
(E)-(4R,9As)-7-[3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]-4-(3,4,5-trifluorophenyl)hexahydropyrido[2,1-c][1,4]oxazin-6-one	COC1=C(C=CC(C=C2CCC3COCC(N3C2=O)C2=CC(F)=C(F)C(F)=C2)=C1)N1C=NC(C)=C1	3903.2	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 - (E)-(4R,9As)-7-[3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]-4-(3,4,5-trifluorophenyl)hexahydropyrido[2,1-c][1,4]oxazin-6-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pbc-0630900000-238f1244a098baa96029	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-(4R,9As)-7-[3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]-4-(3,4,5-trifluorophenyl)hexahydropyrido[2,1-c][1,4]oxazin-6-one 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 - (E)-(4R,9As)-7-[3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]-4-(3,4,5-trifluorophenyl)hexahydropyrido[2,1-c][1,4]oxazin-6-one 10V, Positive-QTOF	splash10-001i-0000900000-8c6e169f6c7d4e74718d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-(4R,9As)-7-[3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]-4-(3,4,5-trifluorophenyl)hexahydropyrido[2,1-c][1,4]oxazin-6-one 20V, Positive-QTOF	splash10-001i-0000900000-b95646e9e32d5fe89519	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-(4R,9As)-7-[3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]-4-(3,4,5-trifluorophenyl)hexahydropyrido[2,1-c][1,4]oxazin-6-one 40V, Positive-QTOF	splash10-053r-5161900000-b69ede5401cc87060d26	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-(4R,9As)-7-[3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]-4-(3,4,5-trifluorophenyl)hexahydropyrido[2,1-c][1,4]oxazin-6-one 10V, Negative-QTOF	splash10-001i-1000900000-d5df1979f39848aadb96	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-(4R,9As)-7-[3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]-4-(3,4,5-trifluorophenyl)hexahydropyrido[2,1-c][1,4]oxazin-6-one 20V, Negative-QTOF	splash10-001i-0000900000-6b5d388c517f927144a0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-(4R,9As)-7-[3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]-4-(3,4,5-trifluorophenyl)hexahydropyrido[2,1-c][1,4]oxazin-6-one 40V, Negative-QTOF	splash10-001i-1300900000-0cef13708193debe8b11	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

95684942

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91981564

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 (E)-(4R,9As)-7-[3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]-4-(3,4,5-trifluorophenyl)hexahydropyrido[2,1-c][1,4]oxazin-6-one (HMDB0252624)

MOL for HMDB0252624 ((E)-(4R,9As)-7-[3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]-4-(3,4,5-trifluorophenyl)hexahydropyrido[2,1-c][1,4]oxazin-6-one)

3D MOL for HMDB0252624 ((E)-(4R,9As)-7-[3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]-4-(3,4,5-trifluorophenyl)hexahydropyrido[2,1-c][1,4]oxazin-6-one)

3D SDF for HMDB0252624 ((E)-(4R,9As)-7-[3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]-4-(3,4,5-trifluorophenyl)hexahydropyrido[2,1-c][1,4]oxazin-6-one)

3D-SDF for HMDB0252624 ((E)-(4R,9As)-7-[3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]-4-(3,4,5-trifluorophenyl)hexahydropyrido[2,1-c][1,4]oxazin-6-one)

PDB for HMDB0252624 ((E)-(4R,9As)-7-[3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]-4-(3,4,5-trifluorophenyl)hexahydropyrido[2,1-c][1,4]oxazin-6-one)

3D PDB for HMDB0252624 ((E)-(4R,9As)-7-[3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]-4-(3,4,5-trifluorophenyl)hexahydropyrido[2,1-c][1,4]oxazin-6-one)

SMILES for HMDB0252624 ((E)-(4R,9As)-7-[3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]-4-(3,4,5-trifluorophenyl)hexahydropyrido[2,1-c][1,4]oxazin-6-one)

INCHI for HMDB0252624 ((E)-(4R,9As)-7-[3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]-4-(3,4,5-trifluorophenyl)hexahydropyrido[2,1-c][1,4]oxazin-6-one)

Structure for HMDB0252624 ((E)-(4R,9As)-7-[3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]-4-(3,4,5-trifluorophenyl)hexahydropyrido[2,1-c][1,4]oxazin-6-one)

3D Structure for HMDB0252624 ((E)-(4R,9As)-7-[3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]-4-(3,4,5-trifluorophenyl)hexahydropyrido[2,1-c][1,4]oxazin-6-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra