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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 00:13:36 UTC

Update Date

2021-09-24 00:13:36 UTC

HMDB ID

HMDB0303211

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde

Description

3,7-dimethyl-2,3-methylene-6-octen-1-al belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group. Based on a literature review very few articles have been published on 3,7-dimethyl-2,3-methylene-6-octen-1-al.

Structure

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

HMDB0303211
     RDKit          3D
(+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.0359   -1.1712    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363    0.1757    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820    0.8052   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112    0.8371    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    0.2943    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580    0.2181   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007   -0.2969   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314   -0.3477   -1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600   -1.1445    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    0.3210    0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8568    0.7982    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    1.7303    1.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793   -1.0774    1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777   -1.8805    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0207   -1.6366    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8521    0.9608    0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9830    1.7672   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7447    0.1350   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549    1.8299   -0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697    0.8822    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6944   -0.7389    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163   -0.3761   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701    1.2588   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427   -0.8806   -2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325    0.6890   -1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463   -0.9376   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699   -1.7781    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231   -1.5833    1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452    0.8633    1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999    0.2835    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 10  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
M  END

HMDB0303211
     RDKit          3D
(+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.0359   -1.1712    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363    0.1757    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820    0.8052   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112    0.8371    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    0.2943    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580    0.2181   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007   -0.2969   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314   -0.3477   -1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600   -1.1445    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    0.3210    0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8568    0.7982    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    1.7303    1.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793   -1.0774    1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777   -1.8805    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0207   -1.6366    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8521    0.9608    0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9830    1.7672   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7447    0.1350   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549    1.8299   -0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697    0.8822    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6944   -0.7389    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163   -0.3761   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701    1.2588   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427   -0.8806   -2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325    0.6890   -1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463   -0.9376   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699   -1.7781    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231   -1.5833    1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452    0.8633    1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999    0.2835    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 10  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
M  END

HEADER    PROTEIN                                 15-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUL-15         0                                  
HETATM    1  C   UNK     0       5.163   5.619   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.251   3.112   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.735   2.649   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.357   4.166   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.537   5.156   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.624   2.649   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.325   0.325   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.548  -0.445   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.984   4.629   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.215   0.325   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.882   0.325   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   11                                                            
CONECT    4    5    6                                                       
CONECT    5    4    9                                                       
CONECT    6    4   11                                                       
CONECT    7   10   11                                                       
CONECT    8   10   12                                                       
CONECT    9    1    2    5                                                  
CONECT   10    7    8   11                                                  
CONECT   11    3    6    7   10                                             
CONECT   12    8                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

COMPND    HMDB0303211
HETATM    1  C1  UNL     1      -3.036  -1.171   0.712  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.936   0.176   0.128  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.182   0.805  -0.391  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.811   0.837   0.047  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.500   0.294   0.539  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.458   0.218  -0.601  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.801  -0.297  -0.293  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.731  -0.348  -1.514  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.160  -1.145   0.840  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.460   0.321   0.957  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.857   0.798   0.812  1.00  0.00           C  
HETATM   12  O1  UNL     1       4.329   1.730   1.428  1.00  0.00           O  
HETATM   13  H1  UNL     1      -2.979  -1.077   1.826  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.278  -1.880   0.320  1.00  0.00           H  
HETATM   15  H3  UNL     1      -4.021  -1.637   0.503  1.00  0.00           H  
HETATM   16  H4  UNL     1      -4.852   0.961   0.495  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.983   1.767  -0.889  1.00  0.00           H  
HETATM   18  H6  UNL     1      -4.745   0.135  -1.073  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.755   1.830  -0.387  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.170   0.882   1.389  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.694  -0.739   0.908  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.016  -0.376  -1.427  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.570   1.259  -1.028  1.00  0.00           H  
HETATM   24  H12 UNL     1       2.143  -0.881  -2.310  1.00  0.00           H  
HETATM   25  H13 UNL     1       2.933   0.689  -1.803  1.00  0.00           H  
HETATM   26  H14 UNL     1       3.646  -0.938  -1.283  1.00  0.00           H  
HETATM   27  H15 UNL     1       3.070  -1.778   0.737  1.00  0.00           H  
HETATM   28  H16 UNL     1       1.423  -1.583   1.538  1.00  0.00           H  
HETATM   29  H17 UNL     1       1.845   0.863   1.670  1.00  0.00           H  
HETATM   30  H18 UNL     1       4.500   0.284   0.111  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4    4
CONECT    3   16   17   18
CONECT    4    5   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8    9   10
CONECT    8   24   25   26
CONECT    9   10   27   28
CONECT   10   11   29
CONECT   11   12   12   30
END

HMDB0303211
     RDKit          3D
(+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.0359   -1.1712    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363    0.1757    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820    0.8052   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112    0.8371    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    0.2943    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580    0.2181   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007   -0.2969   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314   -0.3477   -1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600   -1.1445    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    0.3210    0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8568    0.7982    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    1.7303    1.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793   -1.0774    1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777   -1.8805    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0207   -1.6366    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8521    0.9608    0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9830    1.7672   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7447    0.1350   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549    1.8299   -0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697    0.8822    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6944   -0.7389    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163   -0.3761   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701    1.2588   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427   -0.8806   -2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325    0.6890   -1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463   -0.9376   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699   -1.7781    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231   -1.5833    1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452    0.8633    1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999    0.2835    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 10  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₁₈O

Average Molecular Weight

166.264

Monoisotopic Molecular Weight

166.1357652

IUPAC Name

2-methyl-2-(4-methylpent-3-en-1-yl)cyclopropane-1-carbaldehyde

Traditional Name

2-methyl-2-(4-methylpent-3-en-1-yl)cyclopropane-1-carbaldehyde

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC1(C)CC1C=O

InChI Identifier

InChI=1S/C11H18O/c1-9(2)5-4-6-11(3)7-10(11)8-12/h5,8,10H,4,6-7H2,1-3H3

InChI Key

HVRSGXFUZOKZNT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organic oxides

Sub Class

Not Available

Direct Parent

Organic oxides

Alternative Parents

Substituents

Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Odor

Lemon

Disposition

Source

Exogenous

Exogenous (HMDB: HMDB0303211)

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	3.17	ALOGPS
logP	2.64	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	19.03	ChemAxon
pKa (Strongest Basic)	-7	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	4	ChemAxon
Refractivity	51.94 m³·mol⁻¹	ChemAxon
Polarizability	20.27 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
AllCCS	[M+H]+	138.118	32859911
AllCCS	[M+H-H2O]+	134.057	32859911
AllCCS	[M+Na]+	142.989	32859911
AllCCS	[M+NH4]+	141.899	32859911
AllCCS	[M-H]-	142.359	32859911
AllCCS	[M+Na-2H]-	143.652	32859911
AllCCS	[M+HCOO]-	145.155	32859911
DeepCCS	[M+H]+	142.613	30932474
DeepCCS	[M-H]-	140.015	30932474
DeepCCS	[M-2H]-	176.295	30932474
DeepCCS	[M+Na]+	151.621	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	15.6794 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.06 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2145.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	345.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	150.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	227.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	261.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	574.5 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	473.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	74.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1160.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	472.7 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	1366.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	342.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	407.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	418.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	256.6 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	42.7 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde,1TMS,isomer #1	CC(C)=CCCC1(C)CC1=CO[Si](C)(C)C	1351.5	Semi standard non polar	33892256
(+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde,1TMS,isomer #1	CC(C)=CCCC1(C)CC1=CO[Si](C)(C)C	1344.6	Standard non polar	33892256
(+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde,1TMS,isomer #1	CC(C)=CCCC1(C)CC1=CO[Si](C)(C)C	1504.0	Standard polar	33892256
(+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde,1TBDMS,isomer #1	CC(C)=CCCC1(C)CC1=CO[Si](C)(C)C(C)(C)C	1577.0	Semi standard non polar	33892256
(+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde,1TBDMS,isomer #1	CC(C)=CCCC1(C)CC1=CO[Si](C)(C)C(C)(C)C	1557.9	Standard non polar	33892256
(+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde,1TBDMS,isomer #1	CC(C)=CCCC1(C)CC1=CO[Si](C)(C)C(C)(C)C	1661.6	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde 10V, Positive-QTOF	splash10-014i-1900000000-c9abf5c5cb2905209df4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde 20V, Positive-QTOF	splash10-014i-6900000000-f0d24a9ce1bdf9668e97	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde 40V, Positive-QTOF	splash10-0gc0-9100000000-0d803872d84ca36831f0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde 10V, Negative-QTOF	splash10-014i-0900000000-b213f1de0624ebfaa6b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde 20V, Negative-QTOF	splash10-014i-0900000000-d65f3b3e5dd54c8d7e30	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde 40V, Negative-QTOF	splash10-0aov-9300000000-46c5575a71a899a6162f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde 10V, Positive-QTOF	splash10-00lr-9100000000-865f0fb68a8aeaf991de	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde 20V, Positive-QTOF	splash10-00kf-9000000000-956c508d1f10bcff88e6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde 40V, Positive-QTOF	splash10-0ap3-9000000000-34b6921533d989413e9e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde 10V, Negative-QTOF	splash10-014i-0900000000-fbb93b76d846fd947b24	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde 20V, Negative-QTOF	splash10-0159-0900000000-205c3cae048b67d76bb3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde 40V, Negative-QTOF	splash10-00r2-9600000000-6c560e3d4a84e40ee007	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB009187

KNApSAcK ID

Not Available

Chemspider ID

478173

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

549586

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

Not Available

Showing metabocard for (+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde (HMDB0303211)

MOL for HMDB0303211 ((+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde)

3D MOL for HMDB0303211 ((+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde)

3D SDF for HMDB0303211 ((+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde)

3D-SDF for HMDB0303211 ((+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde)

PDB for HMDB0303211 ((+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde)

3D PDB for HMDB0303211 ((+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde)

SMILES for HMDB0303211 ((+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde)

INCHI for HMDB0303211 ((+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde)

Structure for HMDB0303211 ((+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde)

3D Structure for HMDB0303211 ((+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra