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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:08:40 UTC

Update Date

2022-03-07 02:54:24 UTC

HMDB ID

HMDB0035195

Secondary Accession Numbers

HMDB35195

Metabolite Identification

Common Name

cis-6-Nitro-p-mentha-1(7),2-diene

Description

cis-6-Nitro-p-mentha-1(7),2-diene belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Based on a literature review a small amount of articles have been published on cis-6-Nitro-p-mentha-1(7),2-diene.

Structure

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

HMDB0035195
     RDKit          3D
cis-6-Nitro-p-mentha-1(7),2-diene
 28 28  0  0  0  0  0  0  0  0999 V2000
    3.1840    0.9276   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943    0.1556   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611    0.0474   -1.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252    0.0293   -1.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414    0.1214   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880   -0.3785   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3412   -0.2545    1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9039    0.5365   -0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403   -0.5539    0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -0.6347    0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -0.2424    1.5678 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.3452   -1.0575    2.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477    1.0412    2.0297 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.4369    1.5088   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8438    0.9738    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -0.0063   -2.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8070   -0.0522   -2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063    1.2057    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126   -1.4167   -0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586    0.5616    1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4370   -0.1103    1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751   -1.1957    1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183    0.9358   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3960   -0.1083   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3864    1.3971   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -0.1066    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -1.6085    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360   -1.7155    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10  2  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
M  CHG  2  11   1  13  -1
M  END

HMDB0035195
     RDKit          3D
cis-6-Nitro-p-mentha-1(7),2-diene
 28 28  0  0  0  0  0  0  0  0999 V2000
    3.1840    0.9276   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943    0.1556   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611    0.0474   -1.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252    0.0293   -1.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414    0.1214   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880   -0.3785   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3412   -0.2545    1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9039    0.5365   -0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403   -0.5539    0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -0.6347    0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -0.2424    1.5678 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.3452   -1.0575    2.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477    1.0412    2.0297 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.4369    1.5088   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8438    0.9738    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -0.0063   -2.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8070   -0.0522   -2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063    1.2057    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126   -1.4167   -0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586    0.5616    1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4370   -0.1103    1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751   -1.1957    1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183    0.9358   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3960   -0.1083   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3864    1.3971   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -0.1066    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -1.6085    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360   -1.7155    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10  2  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
M  CHG  2  11   1  13  -1
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.001  -0.384   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.001   1.154   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.615   1.924   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.769   1.154   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.769  -0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.615  -1.154   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.615  -2.694   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       1.847  -3.464   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.387   1.154   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.001   1.924   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.001   3.464   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.387  -1.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.769  -3.464   0.000  0.00  0.00           O+0
CONECT    1    2    6   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    4    9   11                                                  
CONECT   11   10                                                            
CONECT   12    1                                                            
CONECT   13    7                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0035195
HETATM    1  C1  UNL     1       3.184   0.928  -0.843  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.094   0.156  -0.770  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.161   0.047  -1.880  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.125   0.029  -1.614  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.541   0.121  -0.204  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.988  -0.378  -0.058  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.341  -0.255   1.405  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.904   0.536  -0.853  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.340  -0.554   0.781  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.788  -0.635   0.452  1.00  0.00           C  
HETATM   11  N1  UNL     1       2.599  -0.242   1.568  1.00  0.00           N1+
HETATM   12  O1  UNL     1       3.345  -1.058   2.116  1.00  0.00           O  
HETATM   13  O2  UNL     1       2.548   1.041   2.030  1.00  0.00           O1-
HETATM   14  H1  UNL     1       3.437   1.509  -1.713  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.844   0.974   0.006  1.00  0.00           H  
HETATM   16  H3  UNL     1       1.570  -0.006  -2.885  1.00  0.00           H  
HETATM   17  H4  UNL     1      -0.807  -0.052  -2.447  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.606   1.206   0.112  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.013  -1.417  -0.405  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.759   0.562   1.895  1.00  0.00           H  
HETATM   21  H8  UNL     1      -3.437  -0.110   1.546  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.075  -1.196   1.920  1.00  0.00           H  
HETATM   23  H10 UNL     1      -3.718   0.936  -0.193  1.00  0.00           H  
HETATM   24  H11 UNL     1      -3.396  -0.108  -1.627  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.386   1.397  -1.281  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.192  -0.107   1.809  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.041  -1.608   0.923  1.00  0.00           H  
HETATM   28  H15 UNL     1       2.036  -1.715   0.211  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3   10
CONECT    3    4    4   16
CONECT    4    5   17
CONECT    5    6    9   18
CONECT    6    7    8   19
CONECT    7   20   21   22
CONECT    8   23   24   25
CONECT    9   10   26   27
CONECT   10   11   28
CONECT   11   12   12   13
END

HMDB0035195
     RDKit          3D
cis-6-Nitro-p-mentha-1(7),2-diene
 28 28  0  0  0  0  0  0  0  0999 V2000
    3.1840    0.9276   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943    0.1556   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611    0.0474   -1.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252    0.0293   -1.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414    0.1214   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880   -0.3785   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3412   -0.2545    1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9039    0.5365   -0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403   -0.5539    0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -0.6347    0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -0.2424    1.5678 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.3452   -1.0575    2.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477    1.0412    2.0297 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.4369    1.5088   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8438    0.9738    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -0.0063   -2.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8070   -0.0522   -2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063    1.2057    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126   -1.4167   -0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586    0.5616    1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4370   -0.1103    1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751   -1.1957    1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183    0.9358   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3960   -0.1083   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3864    1.3971   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -0.1066    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -1.6085    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360   -1.7155    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10  2  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
M  CHG  2  11   1  13  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(4R-cis)-3-Methylene-6-(1-methylethyl)-4-nitrocyclohexene	HMDB

Chemical Formula

C₁₀H₁₅NO₂

Average Molecular Weight

181.2316

Monoisotopic Molecular Weight

181.110278729

IUPAC Name

3-methylidene-4-nitro-6-(propan-2-yl)cyclohex-1-ene

Traditional Name

6-isopropyl-3-methylidene-4-nitrocyclohex-1-ene

CAS Registry Number

73069-40-6

SMILES

CC(C)C1CC(C(=C)C=C1)N(=O)=O

InChI Identifier

InChI=1S/C10H15NO2/c1-7(2)9-5-4-8(3)10(6-9)11(12)13/h4-5,7,9-10H,3,6H2,1-2H3

InChI Key

VJPVONZUZIQQIH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Menthane monoterpenoids

Alternative Parents

Substituents

P-menthane monoterpenoid
Monocyclic monoterpenoid
Organic nitro compound
C-nitro compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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	0.21 g/L	ALOGPS
logP	2.72	ALOGPS
logP	2.57	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	10.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	45.82 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	52.59 m³·mol⁻¹	ChemAxon
Polarizability	19.66 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	143.225	31661259
DarkChem	[M-H]-	139.744	31661259
DeepCCS	[M+H]+	141.507	30932474
DeepCCS	[M-H]-	137.679	30932474
DeepCCS	[M-2H]-	175.026	30932474
DeepCCS	[M+Na]+	150.594	30932474
AllCCS	[M+H]+	139.6	32859911
AllCCS	[M+H-H2O]+	135.4	32859911
AllCCS	[M+NH4]+	143.6	32859911
AllCCS	[M+Na]+	144.7	32859911
AllCCS	[M-H]-	141.6	32859911
AllCCS	[M+Na-2H]-	142.6	32859911
AllCCS	[M+HCOO]-	143.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
cis-6-Nitro-p-mentha-1(7),2-diene	CC(C)C1CC(C(=C)C=C1)N(=O)=O	1905.0	Standard polar	33892256
cis-6-Nitro-p-mentha-1(7),2-diene	CC(C)C1CC(C(=C)C=C1)N(=O)=O	1374.1	Standard non polar	33892256
cis-6-Nitro-p-mentha-1(7),2-diene	CC(C)C1CC(C(=C)C=C1)N(=O)=O	1385.4	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 - cis-6-Nitro-p-mentha-1(7),2-diene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9400000000-ebadf050c3f54f5c274d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis-6-Nitro-p-mentha-1(7),2-diene 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 - cis-6-Nitro-p-mentha-1(7),2-diene 10V, Positive-QTOF	splash10-001i-0900000000-f50cfeefd0014f16a71b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-6-Nitro-p-mentha-1(7),2-diene 20V, Positive-QTOF	splash10-0ul0-1900000000-e15f7ac509e5c80743d9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-6-Nitro-p-mentha-1(7),2-diene 40V, Positive-QTOF	splash10-0zgi-9400000000-c175ae2a13db02a6da05	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-6-Nitro-p-mentha-1(7),2-diene 10V, Negative-QTOF	splash10-001i-0900000000-c0f0e268d30116a88504	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-6-Nitro-p-mentha-1(7),2-diene 20V, Negative-QTOF	splash10-001i-0900000000-abcf5481b789e0581069	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-6-Nitro-p-mentha-1(7),2-diene 40V, Negative-QTOF	splash10-0v59-7900000000-e8e35f96cc3759daee23	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-6-Nitro-p-mentha-1(7),2-diene 10V, Positive-QTOF	splash10-001i-2900000000-aa5902a84d314def26c1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-6-Nitro-p-mentha-1(7),2-diene 20V, Positive-QTOF	splash10-0006-9400000000-c21a5ff71bfdd79aff08	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-6-Nitro-p-mentha-1(7),2-diene 40V, Positive-QTOF	splash10-004l-9000000000-cc139abe8c079acbfd72	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-6-Nitro-p-mentha-1(7),2-diene 10V, Negative-QTOF	splash10-001i-0900000000-dfcf7668ff8c59c7d7a2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-6-Nitro-p-mentha-1(7),2-diene 20V, Negative-QTOF	splash10-0532-6900000000-5d549ceb093ef8ddd943	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis-6-Nitro-p-mentha-1(7),2-diene 40V, Negative-QTOF	splash10-0002-9000000000-3041c3214c0be5986ff4	2021-09-22	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

FDB013841

KNApSAcK ID

C00010952

Chemspider ID

35013871

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101412043

PDB ID

Not Available

ChEBI ID

173511

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 cis-6-Nitro-p-mentha-1(7),2-diene (HMDB0035195)

MOL for HMDB0035195 (cis-6-Nitro-p-mentha-1(7),2-diene)

3D MOL for HMDB0035195 (cis-6-Nitro-p-mentha-1(7),2-diene)

3D SDF for HMDB0035195 (cis-6-Nitro-p-mentha-1(7),2-diene)

3D-SDF for HMDB0035195 (cis-6-Nitro-p-mentha-1(7),2-diene)

PDB for HMDB0035195 (cis-6-Nitro-p-mentha-1(7),2-diene)

3D PDB for HMDB0035195 (cis-6-Nitro-p-mentha-1(7),2-diene)

SMILES for HMDB0035195 (cis-6-Nitro-p-mentha-1(7),2-diene)

INCHI for HMDB0035195 (cis-6-Nitro-p-mentha-1(7),2-diene)

Structure for HMDB0035195 (cis-6-Nitro-p-mentha-1(7),2-diene)

3D Structure for HMDB0035195 (cis-6-Nitro-p-mentha-1(7),2-diene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra