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Showing metabocard for (+/-)-cis- and trans-1,2-Dihydroperillaldehyde (HMDB0303218)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 00:16:41 UTC
Update Date2021-09-24 00:16:41 UTC
HMDB IDHMDB0303218
Secondary Accession NumbersNone
Metabolite Identification
Common Name(+/-)-cis- and trans-1,2-Dihydroperillaldehyde
Description4-(prop-1-en-2-yl)cyclohexane-1-carbaldehyde 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 very few articles have been published on 4-(prop-1-en-2-yl)cyclohexane-1-carbaldehyde.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303218 ((+/-)-cis- and trans-1,2-Dihydroperillaldehyde)


  Mrv0541 02241212472D          

 11 11  0  0  0  0            999 V2000
   -0.5893    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252    2.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  2  0  0  0  0
M  END
Download

3D MOL for HMDB0303218 ((+/-)-cis- and trans-1,2-Dihydroperillaldehyde)

HMDB0303218
     RDKit          3D
(+/-)-cis- and trans-1,2-Dihydroperillaldehyde
 27 27  0  0  0  0  0  0  0  0999 V2000
   -2.8788   -0.9850   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618    0.0558   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774    1.4222   -0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976   -0.0037   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055   -1.3694   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505   -1.3557   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202    0.0174   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862    0.0315   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923   -0.4640   -1.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3561    1.0407    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943    0.6451    0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532   -0.8654   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047   -1.9928   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632    1.7938    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380    2.1323   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7071    1.4076   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477    0.6383   -1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677   -2.1306   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264   -1.6514   -1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088   -1.6381    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894   -2.1249   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552    0.2819   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312    0.4932    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312    2.0455    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8404    1.1207    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695   -0.1084    1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215    1.5630    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  1  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
M  END
Download

3D SDF for HMDB0303218 ((+/-)-cis- and trans-1,2-Dihydroperillaldehyde)


  Mrv0541 02241212472D          

 11 11  0  0  0  0            999 V2000
   -0.5893    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252    2.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303218

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C1CCC(CC1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h7,9-10H,1,3-6H2,2H3

> <INCHI_KEY>
AOVAKEPXEOVCEW-UHFFFAOYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.26066977100537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(prop-1-en-2-yl)cyclohexane-1-carbaldehyde

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
2.4025012976666673

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.356083618845798

> <JCHEM_PKA_STRONGEST_BASIC>
-7.020512974988015

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.3962

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(prop-1-en-2-yl)cyclohexane-1-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303218 ((+/-)-cis- and trans-1,2-Dihydroperillaldehyde)

HMDB0303218
     RDKit          3D
(+/-)-cis- and trans-1,2-Dihydroperillaldehyde
 27 27  0  0  0  0  0  0  0  0999 V2000
   -2.8788   -0.9850   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618    0.0558   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774    1.4222   -0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976   -0.0037   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055   -1.3694   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505   -1.3557   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202    0.0174   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862    0.0315   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923   -0.4640   -1.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3561    1.0407    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943    0.6451    0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532   -0.8654   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047   -1.9928   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632    1.7938    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380    2.1323   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7071    1.4076   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477    0.6383   -1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677   -2.1306   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264   -1.6514   -1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088   -1.6381    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894   -2.1249   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552    0.2819   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312    0.4932    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312    2.0455    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8404    1.1207    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695   -0.1084    1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215    1.5630    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  1  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
M  END
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PDB for HMDB0303218 ((+/-)-cis- and trans-1,2-Dihydroperillaldehyde)

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      -1.100   1.650   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.434   0.880   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.434  -0.660   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.100  -1.430   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.234  -0.660   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.234   0.880   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.100   3.190   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.100  -2.970   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.234  -3.740   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.434  -3.740   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.234   3.960   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    1   11                                                       
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0303218 ((+/-)-cis- and trans-1,2-Dihydroperillaldehyde)

COMPND    HMDB0303218
HETATM    1  C1  UNL     1      -2.879  -0.985  -0.560  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.062   0.056  -0.512  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.677   1.422  -0.455  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.598  -0.004  -0.509  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.005  -1.369  -0.608  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.451  -1.356  -0.128  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.020   0.017  -0.390  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.486   0.031  -0.267  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.192  -0.464  -1.126  1.00  0.00           O  
HETATM   10  C9  UNL     1       1.356   1.041   0.497  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.094   0.645   0.766  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.953  -0.865  -0.558  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.505  -1.993  -0.604  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.763   1.794   0.572  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.038   2.132  -1.027  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.707   1.408  -0.882  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.248   0.638  -1.370  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.568  -2.131  -0.038  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.026  -1.651  -1.679  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.509  -1.638   0.942  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.989  -2.125  -0.689  1.00  0.00           H  
HETATM   22  H11 UNL     1       1.755   0.282  -1.446  1.00  0.00           H  
HETATM   23  H12 UNL     1       3.931   0.493   0.606  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.331   2.045   0.019  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.840   1.121   1.490  1.00  0.00           H  
HETATM   26  H15 UNL     1      -0.169  -0.108   1.564  1.00  0.00           H  
HETATM   27  H16 UNL     1      -0.621   1.563   1.031  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3    4
CONECT    3   14   15   16
CONECT    4    5   11   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8   10   22
CONECT    8    9    9   23
CONECT   10   11   24   25
CONECT   11   26   27
END
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SMILES for HMDB0303218 ((+/-)-cis- and trans-1,2-Dihydroperillaldehyde)

CC(=C)C1CCC(CC1)C=O
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INCHI for HMDB0303218 ((+/-)-cis- and trans-1,2-Dihydroperillaldehyde)

InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h7,9-10H,1,3-6H2,2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H16O
Average Molecular Weight152.2334
Monoisotopic Molecular Weight152.120115134
IUPAC Name4-(prop-1-en-2-yl)cyclohexane-1-carbaldehyde
Traditional Name4-(prop-1-en-2-yl)cyclohexane-1-carbaldehyde
CAS Registry NumberNot Available
SMILES
CC(=C)C1CCC(CC1)C=O
InChI Identifier
InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h7,9-10H,1,3-6H2,2H3
InChI KeyAOVAKEPXEOVCEW-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMenthane monoterpenoids
Alternative Parents
Substituents
  • P-menthane monoterpenoid
  • Monocyclic monoterpenoid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.12ALOGPS
logP2.4ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)16.36ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.4 m³·mol⁻¹ChemAxon
Polarizability18.26 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+134.05632859911
AllCCS[M+H-H2O]+129.63532859911
AllCCS[M+Na]+139.36732859911
AllCCS[M+NH4]+138.17832859911
AllCCS[M-H]-137.49932859911
AllCCS[M+Na-2H]-139.00332859911
AllCCS[M+HCOO]-140.72732859911
DeepCCS[M+H]+136.48330932474
DeepCCS[M-H]-133.30330932474
DeepCCS[M-2H]-170.29730932474
DeepCCS[M+Na]+145.64830932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(+/-)-cis- and trans-1,2-Dihydroperillaldehyde,1TMS,isomer #1C=C(C)C1CCC(=CO[Si](C)(C)C)CC11389.1Semi standard non polar33892256
(+/-)-cis- and trans-1,2-Dihydroperillaldehyde,1TMS,isomer #1C=C(C)C1CCC(=CO[Si](C)(C)C)CC11359.0Standard non polar33892256
(+/-)-cis- and trans-1,2-Dihydroperillaldehyde,1TMS,isomer #1C=C(C)C1CCC(=CO[Si](C)(C)C)CC11589.7Standard polar33892256
(+/-)-cis- and trans-1,2-Dihydroperillaldehyde,1TBDMS,isomer #1C=C(C)C1CCC(=CO[Si](C)(C)C(C)(C)C)CC11636.1Semi standard non polar33892256
(+/-)-cis- and trans-1,2-Dihydroperillaldehyde,1TBDMS,isomer #1C=C(C)C1CCC(=CO[Si](C)(C)C(C)(C)C)CC11538.6Standard non polar33892256
(+/-)-cis- and trans-1,2-Dihydroperillaldehyde,1TBDMS,isomer #1C=C(C)C1CCC(=CO[Si](C)(C)C(C)(C)C)CC11771.0Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-cis- and trans-1,2-Dihydroperillaldehyde 10V, Positive-QTOFsplash10-0udi-0900000000-78589371a039500f06d92016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-cis- and trans-1,2-Dihydroperillaldehyde 20V, Positive-QTOFsplash10-0udi-6900000000-83c1eb1894d6f9cda96b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-cis- and trans-1,2-Dihydroperillaldehyde 40V, Positive-QTOFsplash10-0le9-9100000000-b7fffcb1db645311447f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-cis- and trans-1,2-Dihydroperillaldehyde 10V, Negative-QTOFsplash10-0udi-0900000000-7940f071713486ff79522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-cis- and trans-1,2-Dihydroperillaldehyde 20V, Negative-QTOFsplash10-0udi-0900000000-12f656c4a045cff430eb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-cis- and trans-1,2-Dihydroperillaldehyde 40V, Negative-QTOFsplash10-0zgu-9800000000-53a5bd651e5e3e47e7e92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-cis- and trans-1,2-Dihydroperillaldehyde 10V, Positive-QTOFsplash10-0089-9500000000-7e0d983e044b147944a12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-cis- and trans-1,2-Dihydroperillaldehyde 20V, Positive-QTOFsplash10-001l-9200000000-e9078693073436e098e02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-cis- and trans-1,2-Dihydroperillaldehyde 40V, Positive-QTOFsplash10-00ou-9000000000-bdcb5400b5af60fc7d662021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-cis- and trans-1,2-Dihydroperillaldehyde 10V, Negative-QTOFsplash10-0udi-0900000000-c373c9eea3cebf186f532021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-cis- and trans-1,2-Dihydroperillaldehyde 20V, Negative-QTOFsplash10-0udi-0900000000-7bb91a2523d53be03cc52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-cis- and trans-1,2-Dihydroperillaldehyde 40V, Negative-QTOFsplash10-06di-9500000000-c5112967236b3461f0772021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009291
KNApSAcK IDC00054241
Chemspider ID459468
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound527108
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available