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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:05:07 UTC

Update Date

2022-03-07 02:54:22 UTC

HMDB ID

HMDB0035141

Secondary Accession Numbers

HMDB35141

Metabolite Identification

Common Name

1-Isopropyl-2,3-dimethylcyclopentane

Description

1-Isopropyl-2,3-dimethylcyclopentane belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. Based on a literature review a small amount of articles have been published on 1-Isopropyl-2,3-dimethylcyclopentane.

Structure

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

HMDB0035141
     RDKit          3D
1-Isopropyl-2,3-dimethylcyclopentane
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.7436   -0.4434   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589    0.2913    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    0.0888    1.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833   -0.1904   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420    0.0244   -1.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326    0.3370   -1.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9960    0.2239   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287   -1.2303   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953    0.6729    0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676    0.7219    1.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515   -0.5872    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180   -1.4607   -0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0518    0.1924   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    1.3793    0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    0.0628    1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513    0.8933    2.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552   -0.9335    2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2094   -1.2564    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    0.9286   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406   -0.8789   -2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091    1.3857   -2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482   -0.3369   -2.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8820    0.8425   -0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526   -1.9017   -0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607   -1.5248    0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3453   -1.4023   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797    1.7178    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913    1.6893    2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835    0.7876    2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286   -0.0928    2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
M  END

HMDB0035141
     RDKit          3D
1-Isopropyl-2,3-dimethylcyclopentane
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.7436   -0.4434   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589    0.2913    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    0.0888    1.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833   -0.1904   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420    0.0244   -1.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326    0.3370   -1.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9960    0.2239   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287   -1.2303   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953    0.6729    0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676    0.7219    1.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515   -0.5872    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180   -1.4607   -0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0518    0.1924   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    1.3793    0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    0.0628    1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513    0.8933    2.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552   -0.9335    2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2094   -1.2564    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    0.9286   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406   -0.8789   -2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091    1.3857   -2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482   -0.3369   -2.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8820    0.8425   -0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526   -1.9017   -0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607   -1.5248    0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3453   -1.4023   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797    1.7178    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913    1.6893    2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835    0.7876    2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286   -0.0928    2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
M  END

COMPND    HMDB0035141
HETATM    1  C1  UNL     1       2.744  -0.443  -0.516  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.659   0.291   0.248  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.973   0.089   1.713  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.283  -0.190  -0.135  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.042   0.024  -1.640  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.433   0.337  -1.776  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.996   0.224  -0.371  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.329  -1.230  -0.159  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.795   0.673   0.419  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.968   0.722   1.871  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.651  -0.587   0.106  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.418  -1.461  -0.832  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.052   0.192  -1.368  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.705   1.379   0.050  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.101   0.063   1.821  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.651   0.893   2.371  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.655  -0.933   2.011  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.209  -1.256   0.137  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.616   0.929  -1.899  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.341  -0.879  -2.181  1.00  0.00           H  
HETATM   21  H11 UNL     1      -1.609   1.386  -2.103  1.00  0.00           H  
HETATM   22  H12 UNL     1      -1.948  -0.337  -2.479  1.00  0.00           H  
HETATM   23  H13 UNL     1      -2.882   0.842  -0.228  1.00  0.00           H  
HETATM   24  H14 UNL     1      -1.653  -1.902  -0.761  1.00  0.00           H  
HETATM   25  H15 UNL     1      -2.361  -1.525   0.900  1.00  0.00           H  
HETATM   26  H16 UNL     1      -3.345  -1.402  -0.571  1.00  0.00           H  
HETATM   27  H17 UNL     1      -0.580   1.718   0.042  1.00  0.00           H  
HETATM   28  H18 UNL     1      -0.591   1.689   2.264  1.00  0.00           H  
HETATM   29  H19 UNL     1      -2.083   0.788   2.068  1.00  0.00           H  
HETATM   30  H20 UNL     1      -0.529  -0.093   2.468  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    4   14
CONECT    3   15   16   17
CONECT    4    5    9   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8    9   23
CONECT    8   24   25   26
CONECT    9   10   27
CONECT   10   28   29   30
END

HMDB0035141
     RDKit          3D
1-Isopropyl-2,3-dimethylcyclopentane
 30 30  0  0  0  0  0  0  0  0999 V2000
    2.7436   -0.4434   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589    0.2913    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    0.0888    1.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833   -0.1904   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420    0.0244   -1.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326    0.3370   -1.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9960    0.2239   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287   -1.2303   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953    0.6729    0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676    0.7219    1.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515   -0.5872    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180   -1.4607   -0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0518    0.1924   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    1.3793    0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    0.0628    1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513    0.8933    2.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552   -0.9335    2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2094   -1.2564    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    0.9286   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406   -0.8789   -2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091    1.3857   -2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482   -0.3369   -2.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8820    0.8425   -0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526   -1.9017   -0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607   -1.5248    0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3453   -1.4023   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797    1.7178    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913    1.6893    2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835    0.7876    2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286   -0.0928    2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2-Dimethyl-3-(1-methylethyl)cyclopentane, 9ci	HMDB
Iridane	HMDB
Nepetane	HMDB
Oseltamivir	HMDB
Oseltamivir acid	HMDB
Oseltamivir carboxylate	HMDB
Osmane	HMDB

Chemical Formula

C₁₀H₂₀

Average Molecular Weight

140.2658

Monoisotopic Molecular Weight

140.15650064

IUPAC Name

1,2-dimethyl-3-(propan-2-yl)cyclopentane

Traditional Name

1-isopropyl-2,3-dimethylcyclopentane

CAS Registry Number

489-20-3

SMILES

CC(C)C1CCC(C)C1C

InChI Identifier

InChI=1S/C10H20/c1-7(2)10-6-5-8(3)9(10)4/h7-10H,5-6H2,1-4H3

InChI Key

MKEWIKKSNRXXFU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monocyclic monoterpenoids

Alternative Parents

Cycloalkanes

Substituents

Monocyclic monoterpenoid
Cycloalkane
Saturated hydrocarbon
Hydrocarbon
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0035141)
Cell membrane (HMDB: HMDB0035141)

Cellular substructure

Extracellular (HMDB: HMDB0035141)
Membrane (HMDB: HMDB0035141)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035141)

Source

Endogenous

Endogenous (HMDB: HMDB0035141)

Plant

Plant (HMDB: HMDB0035141)

Animal

Animal (HMDB: HMDB0035141)

Exogenous

Food

Food (HMDB: HMDB0035141)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035141)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035141)

Cellular process

Cell signaling (HMDB: HMDB0035141)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035141)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035141)

Nutrient

Nutrient (HMDB: HMDB0035141)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035141)

Emulsifier (HMDB: HMDB0035141)

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	0.0031 g/L	ALOGPS
logP	3.51	ALOGPS
logP	3.82	ChemAxon
logS	-4.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	45.8 m³·mol⁻¹	ChemAxon
Polarizability	18.71 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	130.612	31661259
DarkChem	[M-H]-	127.814	31661259
DeepCCS	[M+H]+	138.548	30932474
DeepCCS	[M-H]-	135.949	30932474
DeepCCS	[M-2H]-	172.365	30932474
DeepCCS	[M+Na]+	147.658	30932474
AllCCS	[M+H]+	130.0	32859911
AllCCS	[M+H-H2O]+	125.6	32859911
AllCCS	[M+NH4]+	134.1	32859911
AllCCS	[M+Na]+	135.3	32859911
AllCCS	[M-H]-	137.8	32859911
AllCCS	[M+Na-2H]-	139.9	32859911
AllCCS	[M+HCOO]-	142.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Isopropyl-2,3-dimethylcyclopentane	CC(C)C1CCC(C)C1C	1022.2	Standard polar	33892256
1-Isopropyl-2,3-dimethylcyclopentane	CC(C)C1CCC(C)C1C	944.9	Standard non polar	33892256
1-Isopropyl-2,3-dimethylcyclopentane	CC(C)C1CCC(C)C1C	922.4	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 - 1-Isopropyl-2,3-dimethylcyclopentane GC-MS (Non-derivatized) - 70eV, Positive	splash10-002g-9400000000-024a195672c03a17b650	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Isopropyl-2,3-dimethylcyclopentane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Isopropyl-2,3-dimethylcyclopentane 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 - 1-Isopropyl-2,3-dimethylcyclopentane 10V, Positive-QTOF	splash10-0006-1900000000-0f8505eb27520742ae56	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isopropyl-2,3-dimethylcyclopentane 20V, Positive-QTOF	splash10-0006-7900000000-a5efbd3e881a621cc8e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isopropyl-2,3-dimethylcyclopentane 40V, Positive-QTOF	splash10-0a4i-9100000000-a551893edc08297eef1a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isopropyl-2,3-dimethylcyclopentane 10V, Negative-QTOF	splash10-000i-0900000000-d4ef88096c30a28f8b65	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isopropyl-2,3-dimethylcyclopentane 20V, Negative-QTOF	splash10-000i-0900000000-39672d156e2717ed6827	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isopropyl-2,3-dimethylcyclopentane 40V, Negative-QTOF	splash10-05g1-6900000000-6445320acccf29cc1b94	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isopropyl-2,3-dimethylcyclopentane 10V, Positive-QTOF	splash10-0540-9100000000-712043690e8eca3b80a0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isopropyl-2,3-dimethylcyclopentane 20V, Positive-QTOF	splash10-0a4i-9000000000-8f9cdaa58efc7edc82af	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isopropyl-2,3-dimethylcyclopentane 40V, Positive-QTOF	splash10-0a4l-9000000000-2e571f447acb6cbec66d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isopropyl-2,3-dimethylcyclopentane 10V, Negative-QTOF	splash10-000i-0900000000-61228056f9f6f21ecfb6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isopropyl-2,3-dimethylcyclopentane 20V, Negative-QTOF	splash10-000i-0900000000-61228056f9f6f21ecfb6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Isopropyl-2,3-dimethylcyclopentane 40V, Negative-QTOF	splash10-00di-0900000000-b5831652f5259784f780	2021-09-23	Wishart 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

FDB013777

KNApSAcK ID

C00057409

Chemspider ID

473682

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

544190

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 1-Isopropyl-2,3-dimethylcyclopentane (HMDB0035141)

MOL for HMDB0035141 (1-Isopropyl-2,3-dimethylcyclopentane)

3D MOL for HMDB0035141 (1-Isopropyl-2,3-dimethylcyclopentane)

3D SDF for HMDB0035141 (1-Isopropyl-2,3-dimethylcyclopentane)

3D-SDF for HMDB0035141 (1-Isopropyl-2,3-dimethylcyclopentane)

PDB for HMDB0035141 (1-Isopropyl-2,3-dimethylcyclopentane)

3D PDB for HMDB0035141 (1-Isopropyl-2,3-dimethylcyclopentane)

SMILES for HMDB0035141 (1-Isopropyl-2,3-dimethylcyclopentane)

INCHI for HMDB0035141 (1-Isopropyl-2,3-dimethylcyclopentane)

Structure for HMDB0035141 (1-Isopropyl-2,3-dimethylcyclopentane)

3D Structure for HMDB0035141 (1-Isopropyl-2,3-dimethylcyclopentane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra