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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:32:03 UTC

Update Date

2023-02-21 17:25:48 UTC

HMDB ID

HMDB0037294

Secondary Accession Numbers

HMDB37294

Metabolite Identification

Common Name

2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one

Description

2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. 2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one is a creamy, fatty, and floral tasting compound. Based on a literature review very few articles have been published on 2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one.

Structure

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

HMDB0037294
     RDKit          3D
2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one
 28 28  0  0  0  0  0  0  0  0999 V2000
    4.0056    0.5593   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    0.6188    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486   -0.7010    0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060   -1.2467    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449   -0.5984   -0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762   -0.4493   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383    0.6866   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.0724   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844    0.4175    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1359    1.2419    0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800   -0.9879    0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384   -1.5948    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792    0.4146    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158    1.5176   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0606   -0.2861   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9271    1.2513   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477    1.1975    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5756   -1.2766    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -2.2584    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    0.3612   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776   -1.3009   -1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052    2.1153   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395    2.2906   -1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201    2.8363    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1531   -1.4766    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364   -0.9421    1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126   -2.1641   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702   -2.2981    0.7153 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  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
M  END

HMDB0037294
     RDKit          3D
2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one
 28 28  0  0  0  0  0  0  0  0999 V2000
    4.0056    0.5593   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    0.6188    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486   -0.7010    0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060   -1.2467    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449   -0.5984   -0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762   -0.4493   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383    0.6866   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.0724   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844    0.4175    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1359    1.2419    0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800   -0.9879    0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384   -1.5948    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792    0.4146    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158    1.5176   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0606   -0.2861   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9271    1.2513   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477    1.1975    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5756   -1.2766    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -2.2584    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    0.3612   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776   -1.3009   -1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052    2.1153   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395    2.2906   -1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201    2.8363    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1531   -1.4766    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364   -0.9421    1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126   -2.1641   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702   -2.2981    0.7153 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  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 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      -3.331  -5.273   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.426  -4.028   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.894  -4.188   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.011  -2.943   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    9                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   10                                                       
CONECT    7    8   10                                                       
CONECT    8    7   11                                                       
CONECT    9    2   10   11                                                  
CONECT   10    6    7    9                                                  
CONECT   11    8    9   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

COMPND    HMDB0037294
HETATM    1  C1  UNL     1       4.006   0.559  -0.055  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.565   0.619   0.446  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.049  -0.701   0.787  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.006  -1.247   0.206  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.245  -0.598  -0.847  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.176  -0.449  -0.352  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.838   0.687  -0.200  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.322   2.072  -0.487  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.184   0.418   0.299  1.00  0.00           C  
HETATM   10  O1  UNL     1      -4.136   1.242   0.300  1.00  0.00           O  
HETATM   11  C10 UNL     1      -3.180  -0.988   0.786  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.038  -1.595   0.040  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.679   0.415   0.814  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.216   1.518  -0.599  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.061  -0.286  -0.777  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.927   1.251  -0.181  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.648   1.198   1.429  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.576  -1.277   1.591  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.685  -2.258   0.533  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.574   0.361  -1.209  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.178  -1.301  -1.743  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.305   2.115  -0.043  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.340   2.291  -1.561  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.920   2.836   0.025  1.00  0.00           H  
HETATM   25  H13 UNL     1      -4.153  -1.477   0.589  1.00  0.00           H  
HETATM   26  H14 UNL     1      -2.936  -0.942   1.875  1.00  0.00           H  
HETATM   27  H15 UNL     1      -2.413  -2.164  -0.845  1.00  0.00           H  
HETATM   28  H16 UNL     1      -1.470  -2.298   0.715  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4    4   18
CONECT    4    5   19
CONECT    5    6   20   21
CONECT    6    7    7   12
CONECT    7    8    9
CONECT    8   22   23   24
CONECT    9   10   10   11
CONECT   11   12   25   26
CONECT   12   27   28
END

HMDB0037294
     RDKit          3D
2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one
 28 28  0  0  0  0  0  0  0  0999 V2000
    4.0056    0.5593   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    0.6188    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486   -0.7010    0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060   -1.2467    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449   -0.5984   -0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762   -0.4493   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383    0.6866   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.0724   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844    0.4175    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1359    1.2419    0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800   -0.9879    0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384   -1.5948    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792    0.4146    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158    1.5176   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0606   -0.2861   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9271    1.2513   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477    1.1975    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5756   -1.2766    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -2.2584    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    0.3612   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776   -1.3009   -1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052    2.1153   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395    2.2906   -1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201    2.8363    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1531   -1.4766    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364   -0.9421    1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126   -2.1641   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4702   -2.2981    0.7153 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  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methyl-3-(2-penten-1-yl)-2-cyclopenten-1-one	HMDB
2-Methyl-3-pent-2-enylcyclopent-2-enone	HMDB
FEMA 3552	HMDB
Isojasmone	HMDB

Chemical Formula

C₁₁H₁₆O

Average Molecular Weight

164.2441

Monoisotopic Molecular Weight

164.120115134

IUPAC Name

2-methyl-3-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-one

Traditional Name

2-methyl-3-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-one

CAS Registry Number

11050-62-7

SMILES

CC\C=C/CC1=C(C)C(=O)CC1

InChI Identifier

InChI=1S/C11H16O/c1-3-4-5-6-10-7-8-11(12)9(10)2/h4-5H,3,6-8H2,1-2H3/b5-4-

InChI Key

GVONPEQEUQYVNH-PLNGDYQASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclic ketones

Alternative Parents

Substituents

Cyclic ketone
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0037294)

Exogenous

Food

Food (HMDB: HMDB0037294)

Exogenous (HMDB: HMDB0037294)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0037294)

Role

Biological role

Energy source (HMDB: HMDB0037294)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037294)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037294)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	251.00 to 252.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	60.54 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.903 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.64 g/L	ALOGPS
logP	3.36	ALOGPS
logP	3.1	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	52.9 m³·mol⁻¹	ChemAxon
Polarizability	20.01 Å³	ChemAxon
Number of Rings	1	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]+	139.845	31661259
DarkChem	[M-H]-	135.245	31661259
DeepCCS	[M+H]+	143.229	30932474
DeepCCS	[M-H]-	139.597	30932474
DeepCCS	[M-2H]-	176.85	30932474
DeepCCS	[M+Na]+	152.389	30932474
AllCCS	[M+H]+	138.1	32859911
AllCCS	[M+H-H2O]+	133.9	32859911
AllCCS	[M+NH4]+	142.1	32859911
AllCCS	[M+Na]+	143.3	32859911
AllCCS	[M-H]-	142.2	32859911
AllCCS	[M+Na-2H]-	143.4	32859911
AllCCS	[M+HCOO]-	144.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one	CC\C=C/CC1=C(C)C(=O)CC1	1972.8	Standard polar	33892256
2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one	CC\C=C/CC1=C(C)C(=O)CC1	1400.4	Standard non polar	33892256
2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one	CC\C=C/CC1=C(C)C(=O)CC1	1405.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one,1TMS,isomer #1	CC/C=C\CC1=C(C)C(O[Si](C)(C)C)=CC1	1536.8	Semi standard non polar	33892256
2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one,1TMS,isomer #1	CC/C=C\CC1=C(C)C(O[Si](C)(C)C)=CC1	1511.6	Standard non polar	33892256
2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one,1TBDMS,isomer #1	CC/C=C\CC1=C(C)C(O[Si](C)(C)C(C)(C)C)=CC1	1768.8	Semi standard non polar	33892256
2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one,1TBDMS,isomer #1	CC/C=C\CC1=C(C)C(O[Si](C)(C)C(C)(C)C)=CC1	1688.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-000b-9700000000-c0ec027ad7e02075c825	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-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 - 2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one 10V, Positive-QTOF	splash10-014i-1900000000-34c231d207c3987a2ef7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one 20V, Positive-QTOF	splash10-0673-9600000000-5b2d744cbce76fe67d39	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one 40V, Positive-QTOF	splash10-0udu-9000000000-d9ab348370e249dd83e5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one 10V, Negative-QTOF	splash10-03di-0900000000-e74cabab290325e90004	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one 20V, Negative-QTOF	splash10-03di-0900000000-1bbb24a3a32d20a321f0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one 40V, Negative-QTOF	splash10-0006-8900000000-b27a0ffe1ac75bcad2b3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one 10V, Positive-QTOF	splash10-05mk-9500000000-ccdc6e85c27f7f19b2b8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one 20V, Positive-QTOF	splash10-0a5c-9400000000-69045709de29a7610176	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one 40V, Positive-QTOF	splash10-004l-9000000000-1e9571272b076898db32	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one 10V, Negative-QTOF	splash10-03di-0900000000-defd12a7f890bc945918	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one 20V, Negative-QTOF	splash10-03di-0900000000-72e29af732f111fb9fcc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one 40V, Negative-QTOF	splash10-014i-6900000000-4621c0fba638978f28d5	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+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB016313

KNApSAcK ID

Not Available

Chemspider ID

30777180

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

93481789

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1582381

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 2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one (HMDB0037294)

MOL for HMDB0037294 (2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one)

3D MOL for HMDB0037294 (2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one)

3D SDF for HMDB0037294 (2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one)

3D-SDF for HMDB0037294 (2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one)

PDB for HMDB0037294 (2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one)

3D PDB for HMDB0037294 (2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one)

SMILES for HMDB0037294 (2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one)

INCHI for HMDB0037294 (2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one)

Structure for HMDB0037294 (2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one)

3D Structure for HMDB0037294 (2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra