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Showing metabocard for Duryl aldehyde (HMDB0032015)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:13 UTC
Update Date2023-02-21 17:21:27 UTC
HMDB IDHMDB0032015
Secondary Accession Numbers
  • HMDB32015
Metabolite Identification
Common NameDuryl aldehyde
DescriptionDuryl aldehyde belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). Based on a literature review very few articles have been published on Duryl aldehyde.
Structure
Data?1677000087
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032015 (Duryl aldehyde)


  Mrv0541 05061306182D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  2  1  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  2  0  0  0  0
M  END
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3D MOL for HMDB0032015 (Duryl aldehyde)

HMDB0032015
     RDKit          3D
Duryl aldehyde
 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.2876   -1.3841    0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678   -0.6420    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882   -1.1553    0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405   -0.4766    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954   -1.0124    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594    0.7442   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800    1.4798   -0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947    2.5788   -1.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174    1.2726   -0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168    0.5786   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714    1.1393   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5784   -2.1364   -0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869   -1.9055    1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -0.7323    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060   -2.1229    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329   -1.1998   -0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -1.9426    1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301   -0.2182    1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382    1.0391   -0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731    2.2339   -1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0912    1.2428    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9411    0.4590   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839    2.1599   -1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 10  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  7 19  1  0
  9 20  1  0
 11 21  1  0
 11 22  1  0
 11 23  1  0
M  END
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3D SDF for HMDB0032015 (Duryl aldehyde)


  Mrv0541 05061306182D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  2  1  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032015

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(C)=C(C=O)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O/c1-7-4-9(3)10(6-11)5-8(7)2/h4-6H,1-3H3

> <INCHI_KEY>
LROJZZICACKNJL-UHFFFAOYSA-N

> <FORMULA>
C10H12O

> <MOLECULAR_WEIGHT>
148.2017

> <EXACT_MASS>
148.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.22858022181056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,5-trimethylbenzaldehyde

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
3.226012328666667

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.110680295990358

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
47.765600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,5-trimethylbenzaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032015 (Duryl aldehyde)

HMDB0032015
     RDKit          3D
Duryl aldehyde
 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.2876   -1.3841    0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678   -0.6420    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882   -1.1553    0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405   -0.4766    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954   -1.0124    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594    0.7442   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800    1.4798   -0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947    2.5788   -1.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174    1.2726   -0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168    0.5786   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714    1.1393   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5784   -2.1364   -0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869   -1.9055    1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -0.7323    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060   -2.1229    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329   -1.1998   -0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -1.9426    1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301   -0.2182    1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382    1.0391   -0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731    2.2339   -1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0912    1.2428    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9411    0.4590   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839    2.1599   -1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 10  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  7 19  1  0
  9 20  1  0
 11 21  1  0
 11 22  1  0
 11 23  1  0
M  END
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PDB for HMDB0032015 (Duryl 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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    7    9                                                       
CONECT    5    8   10                                                       
CONECT    6   10   11                                                       
CONECT    7    1    4    8                                                  
CONECT    8    2    5    7                                                  
CONECT    9    3    4   10                                                  
CONECT   10    5    6    9                                                  
CONECT   11    6                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0032015 (Duryl aldehyde)

COMPND    HMDB0032015
HETATM    1  C1  UNL     1      -2.288  -1.384   0.699  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.068  -0.642   0.323  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.188  -1.155   0.600  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.340  -0.477   0.257  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.695  -1.012   0.545  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.259   0.744  -0.378  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.480   1.480  -0.750  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.395   2.579  -1.321  1.00  0.00           O  
HETATM    9  C8  UNL     1       0.017   1.273  -0.662  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.117   0.579  -0.310  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.471   1.139  -0.612  1.00  0.00           C  
HETATM   12  H1  UNL     1      -2.578  -2.136  -0.068  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.087  -1.906   1.660  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.154  -0.732   0.849  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.306  -2.123   1.103  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.233  -1.200  -0.418  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.669  -1.943   1.137  1.00  0.00           H  
HETATM   18  H7  UNL     1       3.230  -0.218   1.120  1.00  0.00           H  
HETATM   19  H8  UNL     1       3.438   1.039  -0.514  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.073   2.234  -1.161  1.00  0.00           H  
HETATM   21  H10 UNL     1      -3.091   1.243   0.300  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.941   0.459  -1.341  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.384   2.160  -1.060  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   10
CONECT    3    4   15
CONECT    4    5    6    6
CONECT    5   16   17   18
CONECT    6    7    9
CONECT    7    8    8   19
CONECT    9   10   10   20
CONECT   10   11
CONECT   11   21   22   23
END
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SMILES for HMDB0032015 (Duryl aldehyde)

CC1=CC(C)=C(C=O)C=C1C
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INCHI for HMDB0032015 (Duryl aldehyde)

InChI=1S/C10H12O/c1-7-4-9(3)10(6-11)5-8(7)2/h4-6H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,4,5-Trimethyl-benzaldehydeHMDB
DuraldehydeHMDB
DurylaldehydeHMDB
Duryl aldehydeMeSH
Chemical FormulaC10H12O
Average Molecular Weight148.2017
Monoisotopic Molecular Weight148.088815006
IUPAC Name2,4,5-trimethylbenzaldehyde
Traditional Name2,4,5-trimethylbenzaldehyde
CAS Registry Number5779-72-6
SMILES
CC1=CC(C)=C(C=O)C=C1C
InChI Identifier
InChI=1S/C10H12O/c1-7-4-9(3)10(6-11)5-8(7)2/h4-6H,1-3H3
InChI KeyLROJZZICACKNJL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoyl derivatives
Direct ParentBenzoyl derivatives
Alternative Parents
Substituents
  • Benzoyl
  • Benzaldehyde
  • Aryl-aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point43.5 °CNot Available
Boiling Point244.90 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility106 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.020 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP2.61ALOGPS
logP3.23ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.77 m³·mol⁻¹ChemAxon
Polarizability17.23 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
DarkChem[M+H]+130.98631661259
DarkChem[M-H]-128.60131661259
DeepCCS[M+H]+136.58330932474
DeepCCS[M-H]-133.36830932474
DeepCCS[M-2H]-170.3330932474
DeepCCS[M+Na]+145.86830932474
AllCCS[M+H]+127.932859911
AllCCS[M+H-H2O]+123.332859911
AllCCS[M+NH4]+132.232859911
AllCCS[M+Na]+133.432859911
AllCCS[M-H]-129.632859911
AllCCS[M+Na-2H]-130.932859911
AllCCS[M+HCOO]-132.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Duryl aldehydeCC1=CC(C)=C(C=O)C=C1C1928.5Standard polar33892256
Duryl aldehydeCC1=CC(C)=C(C=O)C=C1C1261.2Standard non polar33892256
Duryl aldehydeCC1=CC(C)=C(C=O)C=C1C1355.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Duryl aldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-000t-1900000000-9e8ac37a1a58f548cdd82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Duryl aldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Duryl aldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Duryl aldehyde 10V, Positive-QTOFsplash10-0002-0900000000-3518282b78e5710baae52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Duryl aldehyde 20V, Positive-QTOFsplash10-0002-1900000000-a336c88570cfe6115a772016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Duryl aldehyde 40V, Positive-QTOFsplash10-0gbc-9400000000-5e5bd12aa8f582e98fa82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Duryl aldehyde 10V, Negative-QTOFsplash10-0002-0900000000-5b506a614078d23ba2ce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Duryl aldehyde 20V, Negative-QTOFsplash10-0002-0900000000-fab50df24a33f987b5f62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Duryl aldehyde 40V, Negative-QTOFsplash10-001j-5900000000-870284ebb27490f978632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Duryl aldehyde 10V, Positive-QTOFsplash10-0002-0900000000-cd67f16b6582daf9ccc42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Duryl aldehyde 20V, Positive-QTOFsplash10-0api-2900000000-d24e097d01cffceef0582021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Duryl aldehyde 40V, Positive-QTOFsplash10-0aou-9600000000-afa3ff775d4bb3a60e1c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Duryl aldehyde 10V, Negative-QTOFsplash10-00kb-0900000000-3cfdcc46bae5d320b7392021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Duryl aldehyde 20V, Negative-QTOFsplash10-014j-0900000000-50b4eedfc8186ef486812021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Duryl aldehyde 40V, Negative-QTOFsplash10-014i-0900000000-f43957d51eaa09a444542021-09-24Wishart 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 IDFDB008713
KNApSAcK IDC00058140
Chemspider ID21170541
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22013
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1415371
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.. .