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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:11:37 UTC

Update Date

2023-02-21 17:27:05 UTC

HMDB ID

HMDB0039664

Secondary Accession Numbers

HMDB39664

Metabolite Identification

Common Name

7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one

Description

7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. Based on a literature review very few articles have been published on 7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one.

Structure

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

HMDB0039664
     RDKit          3D
7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one
 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.3028    1.0494   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944    0.0105   -0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613   -0.7411    0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520   -1.7806    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434   -0.9360   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431   -0.0013    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824    0.7552    1.2571 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    0.6517    0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9005    0.8432   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -0.3616   -1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -1.1154   -1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015    0.1410    1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450    0.8582    2.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0719    1.2491   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115    2.0115    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8563    0.7268    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772   -0.6481   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347    0.5300   -1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962   -1.1614    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104   -2.4750    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793   -2.3123   -0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2874    1.4976    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902    1.3910    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759   -0.3966    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960    1.7441   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515    1.0621   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389   -0.6377   -2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716   -1.9544   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  6 12  1  0
 12 13  2  0
 12  3  1  0
 11  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
M  END

HMDB0039664
     RDKit          3D
7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one
 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.3028    1.0494   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944    0.0105   -0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613   -0.7411    0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520   -1.7806    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434   -0.9360   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431   -0.0013    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824    0.7552    1.2571 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    0.6517    0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9005    0.8432   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -0.3616   -1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -1.1154   -1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015    0.1410    1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450    0.8582    2.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0719    1.2491   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115    2.0115    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8563    0.7268    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772   -0.6481   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347    0.5300   -1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962   -1.1614    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104   -2.4750    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793   -2.3123   -0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2874    1.4976    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902    1.3910    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759   -0.3966    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960    1.7441   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515    1.0621   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389   -0.6377   -2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716   -1.9544   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  6 12  1  0
 12 13  2  0
 12  3  1  0
 11  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.429   4.696   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.659   3.362   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.956   1.975   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.624   3.362   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.454   1.632   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.956   4.750   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.786   2.116   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.881   3.362   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.250   2.592   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.250   4.132   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.786   4.608   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       4.454   5.092   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       1.310   6.073   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    8                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    9                                                       
CONECT    6    4   12                                                       
CONECT    7    8    9                                                       
CONECT    8    2    7   11                                                  
CONECT    9    5    7   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11    8   10   13                                                  
CONECT   12    6   10                                                       
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

COMPND    HMDB0039664
HETATM    1  C1  UNL     1      -3.303   1.049  -0.220  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.294   0.011  -0.673  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.861  -0.741   0.575  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.852  -1.781   0.119  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.343  -0.936  -0.096  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.343  -0.001   0.846  1.00  0.00           C  
HETATM    7  N1  UNL     1       1.482   0.755   1.257  1.00  0.00           N  
HETATM    8  C7  UNL     1       2.861   0.652   0.810  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.900   0.843  -0.691  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.408  -0.362  -1.405  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.345  -1.115  -1.171  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.002   0.141   1.404  1.00  0.00           C  
HETATM   13  O1  UNL     1      -1.345   0.858   2.376  1.00  0.00           O  
HETATM   14  H1  UNL     1      -4.072   1.249  -1.002  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.812   2.012   0.032  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.856   0.727   0.685  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.777  -0.648  -1.402  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.435   0.530  -1.142  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.696  -1.161   1.127  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.610  -2.475   0.968  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.179  -2.312  -0.782  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.287   1.498   1.995  1.00  0.00           H  
HETATM   23  H10 UNL     1       3.490   1.391   1.295  1.00  0.00           H  
HETATM   24  H11 UNL     1       3.176  -0.397   1.021  1.00  0.00           H  
HETATM   25  H12 UNL     1       2.296   1.744  -0.914  1.00  0.00           H  
HETATM   26  H13 UNL     1       3.951   1.062  -0.951  1.00  0.00           H  
HETATM   27  H14 UNL     1       3.039  -0.638  -2.239  1.00  0.00           H  
HETATM   28  H15 UNL     1       1.172  -1.954  -1.821  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   12   19
CONECT    4    5   20   21
CONECT    5    6    6   11
CONECT    6    7   12
CONECT    7    8   22
CONECT    8    9   23   24
CONECT    9   10   25   26
CONECT   10   11   11   27
CONECT   11   28
CONECT   12   13   13
END

HMDB0039664
     RDKit          3D
7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one
 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.3028    1.0494   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944    0.0105   -0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613   -0.7411    0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520   -1.7806    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434   -0.9360   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431   -0.0013    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824    0.7552    1.2571 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    0.6517    0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9005    0.8432   -0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -0.3616   -1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -1.1154   -1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015    0.1410    1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450    0.8582    2.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0719    1.2491   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115    2.0115    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8563    0.7268    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772   -0.6481   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347    0.5300   -1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962   -1.1614    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104   -2.4750    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793   -2.3123   -0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2874    1.4976    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902    1.3910    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759   -0.3966    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960    1.7441   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515    1.0621   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389   -0.6377   -2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716   -1.9544   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  6 12  1  0
 12 13  2  0
 12  3  1  0
 11  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₁₅NO

Average Molecular Weight

177.2429

Monoisotopic Molecular Weight

177.115364107

IUPAC Name

7-ethyl-1H,2H,3H,6H,7H,8H-cyclopenta[b]azepin-8-one

Traditional Name

7-ethyl-1H,2H,3H,6H,7H-cyclopenta[b]azepin-8-one

CAS Registry Number

97826-69-2

SMILES

CCC1CC2=C(NCCC=C2)C1=O

InChI Identifier

InChI=1S/C11H15NO/c1-2-8-7-9-5-3-4-6-12-10(9)11(8)13/h3,5,8,12H,2,4,6-7H2,1H3

InChI Key

PESXRLFXJXVCHS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azepines

Sub Class

Not Available

Direct Parent

Azepines

Alternative Parents

Substituents

Azepine
Ketone
Secondary aliphatic amine
Enamine
Secondary amine
Azacycle
Amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039664)
Cytoplasm (HMDB: HMDB0039664)

Source

Exogenous

Food

Food (HMDB: HMDB0039664)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039664)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.2 g/L	ALOGPS
logP	1.67	ALOGPS
logP	1.6	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	55.18 m³·mol⁻¹	ChemAxon
Polarizability	20.31 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	142.395	31661259
DarkChem	[M-H]-	139.078	31661259
DeepCCS	[M+H]+	140.263	30932474
DeepCCS	[M-H]-	136.435	30932474
DeepCCS	[M-2H]-	173.794	30932474
DeepCCS	[M+Na]+	149.333	30932474
AllCCS	[M+H]+	139.2	32859911
AllCCS	[M+H-H2O]+	134.7	32859911
AllCCS	[M+NH4]+	143.4	32859911
AllCCS	[M+Na]+	144.6	32859911
AllCCS	[M-H]-	144.9	32859911
AllCCS	[M+Na-2H]-	145.4	32859911
AllCCS	[M+HCOO]-	146.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one	CCC1CC2=C(NCCC=C2)C1=O	2479.3	Standard polar	33892256
7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one	CCC1CC2=C(NCCC=C2)C1=O	1759.7	Standard non polar	33892256
7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one	CCC1CC2=C(NCCC=C2)C1=O	1622.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one,1TMS,isomer #1	CCC1=C(O[Si](C)(C)C)C2=C(C=CCCN2)C1	1865.1	Semi standard non polar	33892256
7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one,1TMS,isomer #1	CCC1=C(O[Si](C)(C)C)C2=C(C=CCCN2)C1	1710.7	Standard non polar	33892256
7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one,1TMS,isomer #2	CCC1CC2=C(C1=O)N([Si](C)(C)C)CCC=C2	1808.1	Semi standard non polar	33892256
7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one,1TMS,isomer #2	CCC1CC2=C(C1=O)N([Si](C)(C)C)CCC=C2	1641.8	Standard non polar	33892256
7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one,2TMS,isomer #1	CCC1=C(O[Si](C)(C)C)C2=C(C=CCCN2[Si](C)(C)C)C1	1942.1	Semi standard non polar	33892256
7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one,2TMS,isomer #1	CCC1=C(O[Si](C)(C)C)C2=C(C=CCCN2[Si](C)(C)C)C1	1795.7	Standard non polar	33892256
7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one,1TBDMS,isomer #1	CCC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C=CCCN2)C1	2055.5	Semi standard non polar	33892256
7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one,1TBDMS,isomer #1	CCC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C=CCCN2)C1	1885.7	Standard non polar	33892256
7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one,1TBDMS,isomer #2	CCC1CC2=C(C1=O)N([Si](C)(C)C(C)(C)C)CCC=C2	2017.1	Semi standard non polar	33892256
7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one,1TBDMS,isomer #2	CCC1CC2=C(C1=O)N([Si](C)(C)C(C)(C)C)CCC=C2	1865.0	Standard non polar	33892256
7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one,2TBDMS,isomer #1	CCC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C=CCCN2[Si](C)(C)C(C)(C)C)C1	2316.0	Semi standard non polar	33892256
7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one,2TBDMS,isomer #1	CCC1=C(O[Si](C)(C)C(C)(C)C)C2=C(C=CCCN2[Si](C)(C)C(C)(C)C)C1	2151.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-004m-3900000000-dd0ee720a253fc93593d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-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 - 7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one 10V, Positive-QTOF	splash10-004i-0900000000-244cdd0f89a1a80fdeb3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one 20V, Positive-QTOF	splash10-06vi-2900000000-89a19e6ff428335cceaf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one 40V, Positive-QTOF	splash10-0pvl-9300000000-f3440c2fd32f67c294df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one 10V, Negative-QTOF	splash10-004i-0900000000-269430038d95a6f58a09	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one 20V, Negative-QTOF	splash10-004i-1900000000-527cb9833ee3b5c2efb6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one 40V, Negative-QTOF	splash10-0udl-9500000000-987ba47af0a9ac059925	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one 10V, Negative-QTOF	splash10-004i-0900000000-04fcceb4326c5f8f7d5c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one 20V, Negative-QTOF	splash10-004i-0900000000-5fb7eb89a435484f0e37	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one 40V, Negative-QTOF	splash10-00dm-2900000000-eecbc2055c9d5bc8d6e8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one 10V, Positive-QTOF	splash10-004i-0900000000-c062fe74bb79b745dd25	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one 20V, Positive-QTOF	splash10-01t9-0900000000-4597f7c9b76aaac67b36	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one 40V, Positive-QTOF	splash10-0abl-5900000000-a058f8d8eeaa8270916c	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019293

KNApSAcK ID

Not Available

Chemspider ID

35014850

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86131868

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one (HMDB0039664)

MOL for HMDB0039664 (7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one)

3D MOL for HMDB0039664 (7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one)

3D SDF for HMDB0039664 (7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one)

3D-SDF for HMDB0039664 (7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one)

PDB for HMDB0039664 (7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one)

3D PDB for HMDB0039664 (7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one)

SMILES for HMDB0039664 (7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one)

INCHI for HMDB0039664 (7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one)

Structure for HMDB0039664 (7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one)

3D Structure for HMDB0039664 (7-Ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1H)-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra