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Showing metabocard for trans-Octen-2-al (HMDB0302984)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 22:20:34 UTC
Update Date2021-09-23 22:20:35 UTC
HMDB IDHMDB0302984
Secondary Accession NumbersNone
Metabolite Identification
Common Nametrans-Octen-2-al
DescriptionTrans-octen-2-al, also known as (E)-2-octenal or 2-octenal, (E)-isomer, is a member of the class of compounds known as medium-chain aldehydes. Medium-chain aldehydes are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Thus, trans-octen-2-al is considered to be a fatty aldehyde lipid molecule. Trans-octen-2-al is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Trans-octen-2-al can be found in ginger and potato, which makes trans-octen-2-al a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302984 (trans-Octen-2-al)

2-Octenal, (E)-, ID: C2548870
  Mrv1652307301920042D          
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
  9  8  0  0  0  0            999 V2000
    3.5972    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7722    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
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3D MOL for HMDB0302984 (trans-Octen-2-al)

HMDB0302984
     RDKit          3D
trans-Octen-2-al
 23 22  0  0  0  0  0  0  0  0999 V2000
    3.1866    0.4029   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727   -0.7997    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -1.1543   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378    0.0251    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9984   -0.4253   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455    0.5910   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433    0.3375    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2197    1.2903    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381    2.4139   -0.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2102    0.1382   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481    1.3280   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    0.5134   -0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880   -0.6594    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472   -1.6450    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475   -2.0369    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420   -1.4190   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067    0.8586   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    0.3446    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057   -0.7348   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3051   -1.3507   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647    1.5530   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2393   -0.6261    0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0928    1.0545    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
M  END
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3D SDF for HMDB0302984 (trans-Octen-2-al)

2-Octenal, (E)-, ID: C2548870
  Mrv1652307301920042D          
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
  9  8  0  0  0  0            999 V2000
    3.5972    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7722    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302984

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C\C=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+

> <INCHI_KEY>
LVBXEMGDVWVTGY-VOTSOKGWSA-N

> <FORMULA>
C8H14O

> <MOLECULAR_WEIGHT>
126.199

> <EXACT_MASS>
126.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.850106382186206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-oct-2-enal

> <JCHEM_LOGP>
2.539240695

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.203791739384459

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
40.4435

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(E)-2-octenal

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0302984 (trans-Octen-2-al)

HMDB0302984
     RDKit          3D
trans-Octen-2-al
 23 22  0  0  0  0  0  0  0  0999 V2000
    3.1866    0.4029   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727   -0.7997    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -1.1543   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378    0.0251    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9984   -0.4253   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455    0.5910   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433    0.3375    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2197    1.2903    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381    2.4139   -0.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2102    0.1382   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481    1.3280   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    0.5134   -0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880   -0.6594    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472   -1.6450    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9475   -2.0369    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420   -1.4190   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067    0.8586   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    0.3446    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057   -0.7348   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3051   -1.3507   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647    1.5530   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2393   -0.6261    0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0928    1.0545    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
M  END
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PDB for HMDB0302984 (trans-Octen-2-al)

HEADER    PROTEIN                                 30-JUL-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 2-Octenal, (E)-, ID: C2548870                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-19         0                                  
HETATM    1  C   UNK     0       6.715   0.781   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.387   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.060   0.781   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.120   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.655   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.447   0.781   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.327   0.781   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.775   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3                                                       
CONECT    3    2    5                                                       
CONECT    4    1    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0302984 (trans-Octen-2-al)

COMPND    HMDB0302984
HETATM    1  C1  UNL     1       3.187   0.403  -0.422  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.673  -0.800   0.339  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.295  -1.154  -0.182  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.338   0.025   0.019  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.998  -0.425  -0.528  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.046   0.591  -0.417  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.143   0.338   0.286  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.220   1.290   0.441  1.00  0.00           C  
HETATM    9  O1  UNL     1      -4.138   2.414  -0.102  1.00  0.00           O  
HETATM   10  H1  UNL     1       3.210   0.138  -1.501  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.648   1.328  -0.198  1.00  0.00           H  
HETATM   12  H3  UNL     1       4.268   0.513  -0.116  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.688  -0.659   1.422  1.00  0.00           H  
HETATM   14  H5  UNL     1       3.347  -1.645   0.092  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.948  -2.037   0.393  1.00  0.00           H  
HETATM   16  H7  UNL     1       1.342  -1.419  -1.237  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.707   0.859  -0.613  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.304   0.345   1.063  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.806  -0.735  -1.591  1.00  0.00           H  
HETATM   20  H11 UNL     1      -1.305  -1.351  -0.000  1.00  0.00           H  
HETATM   21  H12 UNL     1      -1.965   1.553  -0.888  1.00  0.00           H  
HETATM   22  H13 UNL     1      -3.239  -0.626   0.765  1.00  0.00           H  
HETATM   23  H14 UNL     1      -5.093   1.054   1.015  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7    7   21
CONECT    7    8   22
CONECT    8    9    9   23
END
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SMILES for HMDB0302984 (trans-Octen-2-al)

CCCCC\C=C\C=O
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INCHI for HMDB0302984 (trans-Octen-2-al)

InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2E)-OctenalChEBI
(e)-2-OctenalChEBI
2-trans-OctenalChEBI
Octene-1-oxideChEBI
trans-2-Octen-1-alChEBI
trans-2-OctenalChEBI
trans-Oct-2-enalChEBI
trans-Octen-2-alChEBI
2-OctenalMeSH
2-Octenal, (e)-isomerMeSH
2-Octenal, (Z)-isomerMeSH
(2E)-Oct-2-enalChEBI
Chemical FormulaC8H14O
Average Molecular Weight126.199
Monoisotopic Molecular Weight126.104465071
IUPAC Name(2E)-oct-2-enal
Traditional Name(E)-2-octenal
CAS Registry NumberNot Available
SMILES
CCCCC\C=C\C=O
InChI Identifier
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+
InChI KeyLVBXEMGDVWVTGY-VOTSOKGWSA-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
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
logP2.54ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.44 m³·mol⁻¹ChemAxon
Polarizability15.85 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
AllCCS[M+H]+131.19832859911
AllCCS[M+H-H2O]+126.97332859911
AllCCS[M+Na]+136.27532859911
AllCCS[M+NH4]+135.13932859911
AllCCS[M-H]-134.67132859911
AllCCS[M+Na-2H]-137.34432859911
AllCCS[M+HCOO]-140.33732859911
DeepCCS[M+H]+135.41230932474
DeepCCS[M-H]-133.23330932474
DeepCCS[M-2H]-169.40230932474
DeepCCS[M+Na]+144.0130932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202216.4261 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.5 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2098.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid539.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid221.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid405.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid354.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid710.3 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 Acid688.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)174.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1426.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid470.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1444.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid531.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid431.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate643.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA572.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water26.1 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Octen-2-al 10V, Positive-QTOFsplash10-004i-2900000000-e4c4b6cc7653819742522016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Octen-2-al 20V, Positive-QTOFsplash10-056r-9700000000-335fefd30e81c68529a92016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Octen-2-al 40V, Positive-QTOFsplash10-052f-9000000000-73ed371c1a08e829934a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Octen-2-al 10V, Negative-QTOFsplash10-004i-0900000000-72b7ccef2ff46e9f6b702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Octen-2-al 20V, Negative-QTOFsplash10-004i-2900000000-5149378326f425f94f812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Octen-2-al 40V, Negative-QTOFsplash10-0006-9100000000-ce21b90a3e3d7177c8a92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Octen-2-al 10V, Positive-QTOFsplash10-0a4i-9000000000-f1045e2265c3de4465732021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Octen-2-al 20V, Positive-QTOFsplash10-0a4i-9000000000-21078b7553b87ca827f12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Octen-2-al 40V, Positive-QTOFsplash10-0a4u-9000000000-e5cfc9266181c46c983e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Octen-2-al 10V, Negative-QTOFsplash10-004i-0900000000-2f9d7bac98e6be4b732b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Octen-2-al 20V, Negative-QTOFsplash10-0a4i-1900000000-60c1d8a12b63d38ca1602021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Octen-2-al 40V, Negative-QTOFsplash10-014i-9000000000-c98640662ef2723a50b62021-10-21Wishart 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 IDFDB007151
KNApSAcK IDC00029316
Chemspider ID4446445
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5283324
PDB IDNot Available
ChEBI ID61748
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1005621
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available