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Showing metabocard for Violet-leaf aldehyde (HMDB0033857)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:37:53 UTC
Update Date2023-02-21 17:23:42 UTC
HMDB IDHMDB0033857
Secondary Accession Numbers
  • HMDB33857
Metabolite Identification
Common NameViolet-leaf aldehyde
DescriptionViolet-leaf aldehyde, also known as (2E,6Z)-2,6-nonadienal or cucumber aldehyde, belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Thus, violet-leaf aldehyde is considered to be a fatty aldehyde. Violet-leaf aldehyde is a cucumber, dry, and fatty tasting compound. Violet-leaf aldehyde is found, on average, in the highest concentration within red wine. Violet-leaf aldehyde has also been detected, but not quantified in, several different foods, such as mollusks, muskmelons (Cucumis melo), herbal tea, red tea, and breakfast cereal. This could make violet-leaf aldehyde a potential biomarker for the consumption of these foods. Violet-leaf aldehyde is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Violet-leaf aldehyde.
Structure
Data?1677000222
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033857 (Violet-leaf aldehyde)


  Mrv0541 05061307242D          

 10  9  0  0  0  0            999 V2000
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
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3D MOL for HMDB0033857 (Violet-leaf aldehyde)

HMDB0033857
     RDKit          3D
Violet-leaf aldehyde
 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.9199   -0.0122    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810   -0.7563   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956    0.2504   -0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818    0.4702   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0290   -0.2420    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835   -0.9887    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033    0.0441   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4233    0.2138    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468    1.2175   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4757    1.3287    0.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6838   -0.7233    0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587    0.6855    1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033    0.5470   -0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745   -1.4752   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651   -1.3031    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1868    0.8501   -1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    1.2391   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5946   -0.8792    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821    0.5904    1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398   -1.6124   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244   -1.5659    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557    0.7014   -1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6651   -0.4517    1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0945    1.8717   -1.1330 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 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
  9 24  1  0
M  END
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3D SDF for HMDB0033857 (Violet-leaf aldehyde)


  Mrv0541 05061307242D          

 10  9  0  0  0  0            999 V2000
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033857

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/CC\C=C\C=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7+

> <INCHI_KEY>
HZYHMHHBBBSGHB-ODYTWBPASA-N

> <FORMULA>
C9H14O

> <MOLECULAR_WEIGHT>
138.2069

> <EXACT_MASS>
138.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.823569774179084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6Z)-nona-2,6-dienal

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.6218877033333334

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.231357459404604

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.1611

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E,Z)-2,6-nonadienal

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0033857 (Violet-leaf aldehyde)

HMDB0033857
     RDKit          3D
Violet-leaf aldehyde
 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.9199   -0.0122    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810   -0.7563   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956    0.2504   -0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818    0.4702   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0290   -0.2420    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835   -0.9887    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033    0.0441   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4233    0.2138    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468    1.2175   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4757    1.3287    0.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6838   -0.7233    0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587    0.6855    1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033    0.5470   -0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745   -1.4752   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651   -1.3031    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1868    0.8501   -1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    1.2391   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5946   -0.8792    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821    0.5904    1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398   -1.6124   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244   -1.5659    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557    0.7014   -1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6651   -0.4517    1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0945    1.8717   -1.1330 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 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
  9 24  1  0
M  END
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PDB for HMDB0033857 (Violet-leaf aldehyde)

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       8.470   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0033857 (Violet-leaf aldehyde)

COMPND    HMDB0033857
HETATM    1  C1  UNL     1      -3.920  -0.012   0.265  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.681  -0.756  -0.246  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.796   0.250  -0.861  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.582   0.470  -0.429  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.029  -0.242   0.695  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.284  -0.989   0.198  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.203   0.044  -0.337  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.423   0.214   0.183  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.347   1.217  -0.319  1.00  0.00           C  
HETATM   10  O1  UNL     1       5.476   1.329   0.209  1.00  0.00           O  
HETATM   11  H1  UNL     1      -4.684  -0.723   0.637  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.559   0.685   1.047  1.00  0.00           H  
HETATM   13  H3  UNL     1      -4.303   0.547  -0.628  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.074  -1.475  -1.040  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.265  -1.303   0.590  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.187   0.850  -1.738  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.022   1.239  -0.936  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.595  -0.879   1.299  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.482   0.590   1.348  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.940  -1.612  -0.658  1.00  0.00           H  
HETATM   21  H11 UNL     1       1.724  -1.566   1.018  1.00  0.00           H  
HETATM   22  H12 UNL     1       1.956   0.701  -1.155  1.00  0.00           H  
HETATM   23  H13 UNL     1       3.665  -0.452   1.003  1.00  0.00           H  
HETATM   24  H14 UNL     1       4.095   1.872  -1.133  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4    4   16
CONECT    4    5   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8    8   22
CONECT    8    9   23
CONECT    9   10   10   24
END
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SMILES for HMDB0033857 (Violet-leaf aldehyde)

CC\C=C/CC\C=C\C=O
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INCHI for HMDB0033857 (Violet-leaf aldehyde)

InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2E,6Z)-2,6-NonadienalChEBI
(e,Z)-2,6-NonadienalChEBI
Cucumber aldehydeChEBI
Nona-2,6-dienalChEBI
trans-2,cis-6-NonadienalChEBI
Violet leaf aldehydeChEBI
2,6-NonadienalMeSH
2,6-Nonadienal, (e,Z)-isomerMeSH
2-trans-6-cis-NonadienalMeSH
2,6-Nonadienal, (e,e)-isomerMeSH
(2E,6Z)-Nona-2,6-dien-1-alHMDB
(2E,6Z)-Nona-2,6-dienalHMDB
(2E,6Z)-NonadienalHMDB
(e)-2,(Z)-6-NonadienalHMDB
(e,Z)-Nona-2,6-dienalHMDB
2,6-(e,Z)-NonadienalHMDB
2-(trans)-6-(cis)-NonadienalHMDB
2-trans-6-cis-Nonadien-1-alHMDB
FEMA 3377HMDB
Nona-2(e),6(Z)-dienalHMDB
Nona-2,6(e,Z)-dienalHMDB
Nona-2-trans-6-cis-dienalHMDB
Nona-2t,6C-dienalHMDB
Nona-trans-2,cis-6-dienalHMDB
Nonadien-(2t.6c)-al-(1)HMDB
Nonadien-2(trans)-6-(cis)-alHMDB
T2,C6-NonadienalHMDB
trans,cis-2,6-Nonadien-1-alHMDB
trans,cis-2,6-NonadienalHMDB
trans-2-cis-6-NonadienalHMDB
Z)-2,6-NonadienalHMDB
Chemical FormulaC9H14O
Average Molecular Weight138.2069
Monoisotopic Molecular Weight138.10446507
IUPAC Name(2E,6Z)-nona-2,6-dienal
Traditional Name(E,Z)-2,6-nonadienal
CAS Registry Number557-48-2
SMILES
CC\C=C/CC\C=C\C=O
InChI Identifier
InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7+
InChI KeyHZYHMHHBBBSGHB-ODYTWBPASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point94.00 to 95.00 °C. @ 18.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP2.799 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP3.13ALOGPS
logP2.62ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity46.16 m³·mol⁻¹ChemAxon
Polarizability16.82 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+135.33331661259
DarkChem[M-H]-131.47831661259
DeepCCS[M+H]+135.18230932474
DeepCCS[M-H]-132.23630932474
DeepCCS[M-2H]-169.19330932474
DeepCCS[M+Na]+144.23230932474
AllCCS[M+H]+133.332859911
AllCCS[M+H-H2O]+129.132859911
AllCCS[M+NH4]+137.232859911
AllCCS[M+Na]+138.332859911
AllCCS[M-H]-135.832859911
AllCCS[M+Na-2H]-138.032859911
AllCCS[M+HCOO]-140.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.92 minutes32390414
Predicted by Siyang on May 30, 202215.8066 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.84 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2099.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid460.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid195.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid368.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid277.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid665.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid590.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)105.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1398.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid488.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1305.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid511.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid382.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate506.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA515.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water19.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Violet-leaf aldehydeCC\C=C/CC\C=C\C=O1613.1Standard polar33892256
Violet-leaf aldehydeCC\C=C/CC\C=C\C=O1121.9Standard non polar33892256
Violet-leaf aldehydeCC\C=C/CC\C=C\C=O1165.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Violet-leaf aldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9100000000-11eafaf48649fda71ba52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Violet-leaf aldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-92abc75329c2379279962015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Violet-leaf aldehyde 10V, Positive-QTOFsplash10-000i-2900000000-5b68984796a69b6566252016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Violet-leaf aldehyde 20V, Positive-QTOFsplash10-0079-9500000000-a06b0ff5cc696d2ad5c32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Violet-leaf aldehyde 40V, Positive-QTOFsplash10-0ktf-9000000000-fcce0a3da84424696cbc2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Violet-leaf aldehyde 10V, Negative-QTOFsplash10-000i-0900000000-fd081e72d328181ddf672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Violet-leaf aldehyde 20V, Negative-QTOFsplash10-000i-1900000000-4a10e15a630365ec45992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Violet-leaf aldehyde 40V, Negative-QTOFsplash10-0006-9200000000-88b1eef5d11911d774902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Violet-leaf aldehyde 10V, Positive-QTOFsplash10-00ou-9000000000-0ac9617c95369691b71e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Violet-leaf aldehyde 20V, Positive-QTOFsplash10-0lfu-9000000000-c30a057f252fd16973882021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Violet-leaf aldehyde 40V, Positive-QTOFsplash10-014i-9000000000-5a9e3e57912939699d8a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Violet-leaf aldehyde 10V, Negative-QTOFsplash10-000i-3900000000-19354149df8bc2d1cedc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Violet-leaf aldehyde 20V, Negative-QTOFsplash10-0a4i-1900000000-b1b6ba9146907e2f72ff2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Violet-leaf aldehyde 40V, Negative-QTOFsplash10-014i-9000000000-4f2caec2a1ecfd02dd272021-09-23Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB012040
KNApSAcK IDC00001317
Chemspider ID558840
KEGG Compound IDC08499
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound643731
PDB IDNot Available
ChEBI ID7610
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1031611
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .