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Showing metabocard for 3,4-Epoxynonanal (HMDB0060286)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-09 21:16:02 UTC
Update Date2022-03-07 03:17:42 UTC
HMDB IDHMDB0060286
Secondary Accession Numbers
  • HMDB60286
Metabolite Identification
Common Name3,4-Epoxynonanal
DescriptionThis compound belongs to the family of Epoxides. These are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms)Volume 18, Issue 17, 4 September 2007, Pages 2001-2010) ; [2] A. Trabocchi, D. Scarpi, and A. Guarna. 2007. Structural diversity of bicyclic amino acids. Amino Acids (2008) 34: 1-24. DOI 10.1007/s00726-007-0588-y
Structure
Data?1563866039
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060286 (3,4-Epoxynonanal)


  Mrv0541 05091314162D          

 11 11  0  0  0  0            999 V2000
   -3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -0.3020    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  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0060286 (3,4-Epoxynonanal)

HMDB0060286
     RDKit          3D
3,4-Epoxynonanal
 27 27  0  0  0  0  0  0  0  0999 V2000
    3.5268   -1.0030    0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6239   -0.3970   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177    0.8252    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572    1.3853   -0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319    0.3816   -1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085    0.0493   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950    1.1006    0.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2765    0.2513   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1440   -0.7642    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667   -0.4191    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8976    0.5455   -0.3947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9713   -0.2415    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9723   -1.7816    1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421   -1.5312    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782   -1.1788   -0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544   -0.1337   -1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    0.5047    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237    1.5892    0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5208    2.3140   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571    1.6743   -1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038   -0.5463   -1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    0.9044   -2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016   -0.7059    0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6620    0.7005   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8806   -0.7623    1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590   -1.7465    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3659   -1.0148    0.7026 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  8  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
M  END
Download

3D SDF for HMDB0060286 (3,4-Epoxynonanal)


  Mrv0541 05091314162D          

 11 11  0  0  0  0            999 V2000
   -3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -0.3020    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  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060286

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC1OC1CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c1-2-3-4-5-8-9(11-8)6-7-10/h7-9H,2-6H2,1H3

> <INCHI_KEY>
HEXGZHJMMROIQO-UHFFFAOYSA-N

> <FORMULA>
C9H16O2

> <MOLECULAR_WEIGHT>
156.2221

> <EXACT_MASS>
156.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.551448756694505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-pentyloxiran-2-yl)acetaldehyde

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
1.8419747686666672

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.807138625316119

> <JCHEM_PKA_STRONGEST_BASIC>
-4.204988255000907

> <JCHEM_POLAR_SURFACE_AREA>
29.6

> <JCHEM_REFRACTIVITY>
43.3181

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-pentyloxiran-2-yl)acetaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0060286 (3,4-Epoxynonanal)

HMDB0060286
     RDKit          3D
3,4-Epoxynonanal
 27 27  0  0  0  0  0  0  0  0999 V2000
    3.5268   -1.0030    0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6239   -0.3970   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177    0.8252    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572    1.3853   -0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319    0.3816   -1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085    0.0493   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950    1.1006    0.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2765    0.2513   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1440   -0.7642    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667   -0.4191    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8976    0.5455   -0.3947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9713   -0.2415    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9723   -1.7816    1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421   -1.5312    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782   -1.1788   -0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544   -0.1337   -1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    0.5047    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237    1.5892    0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5208    2.3140   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571    1.6743   -1.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038   -0.5463   -1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    0.9044   -2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016   -0.7059    0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6620    0.7005   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8806   -0.7623    1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590   -1.7465    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3659   -1.0148    0.7026 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  8  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
M  END
Download

PDB for HMDB0060286 (3,4-Epoxynonanal)

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0      -5.747  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.795  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.795  -4.207   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.921  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.461  -1.897   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.128  -4.977   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.691  -0.564   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    8                                                       
CONECT    6    7    9                                                       
CONECT    7    6   10                                                       
CONECT    8    5    9   11                                                  
CONECT    9    6    8   11                                                  
CONECT   10    7                                                            
CONECT   11    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0060286 (3,4-Epoxynonanal)

COMPND    HMDB0060286
HETATM    1  C1  UNL     1       3.527  -1.003   0.826  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.624  -0.397  -0.238  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.918   0.825   0.266  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.057   1.385  -0.823  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.032   0.382  -1.253  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.809   0.049  -0.017  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.495   1.101   0.589  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.276   0.251  -0.170  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.144  -0.764   0.541  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.567  -0.419   0.288  1.00  0.00           C  
HETATM   11  O2  UNL     1      -4.898   0.546  -0.395  1.00  0.00           O  
HETATM   12  H1  UNL     1       3.971  -0.241   1.488  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.972  -1.782   1.403  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.342  -1.531   0.301  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.878  -1.179  -0.491  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.254  -0.134  -1.095  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.303   0.505   1.140  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.624   1.589   0.658  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.521   2.314  -0.508  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.657   1.674  -1.722  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.404  -0.546  -1.673  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.626   0.904  -2.018  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.402  -0.706   0.655  1.00  0.00           H  
HETATM   24  H13 UNL     1      -2.662   0.700  -1.098  1.00  0.00           H  
HETATM   25  H14 UNL     1      -2.881  -0.762   1.612  1.00  0.00           H  
HETATM   26  H15 UNL     1      -2.959  -1.747   0.061  1.00  0.00           H  
HETATM   27  H16 UNL     1      -5.366  -1.015   0.703  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7    8   23
CONECT    7    8
CONECT    8    9   24
CONECT    9   10   25   26
CONECT   10   11   11   27
END
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SMILES for HMDB0060286 (3,4-Epoxynonanal)

CCCCCC1OC1CC=O
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INCHI for HMDB0060286 (3,4-Epoxynonanal)

InChI=1S/C9H16O2/c1-2-3-4-5-8-9(11-8)6-7-10/h7-9H,2-6H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H16O2
Average Molecular Weight156.2221
Monoisotopic Molecular Weight156.115029756
IUPAC Name2-(3-pentyloxiran-2-yl)acetaldehyde
Traditional Name2-(3-pentyloxiran-2-yl)acetaldehyde
CAS Registry NumberNot Available
SMILES
CCCCCC1OC1CC=O
InChI Identifier
InChI=1S/C9H16O2/c1-2-3-4-5-8-9(11-8)6-7-10/h7-9H,2-6H2,1H3
InChI KeyHEXGZHJMMROIQO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-hydrogen aldehydes
Alternative Parents
Substituents
  • Alpha-hydrogen aldehyde
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
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
Water Solubility0.56 g/LALOGPS
logP2.41ALOGPS
logP1.84ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)11.81ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.6 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity43.32 m³·mol⁻¹ChemAxon
Polarizability18.55 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]+136.48531661259
DarkChem[M-H]-133.96331661259
DeepCCS[M+H]+138.05630932474
DeepCCS[M-H]-135.09330932474
DeepCCS[M-2H]-171.99930932474
DeepCCS[M+Na]+147.01130932474
AllCCS[M+H]+138.632859911
AllCCS[M+H-H2O]+134.432859911
AllCCS[M+NH4]+142.532859911
AllCCS[M+Na]+143.632859911
AllCCS[M-H]-139.932859911
AllCCS[M+Na-2H]-141.432859911
AllCCS[M+HCOO]-143.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,4-EpoxynonanalCCCCCC1OC1CC=O1883.8Standard polar33892256
3,4-EpoxynonanalCCCCCC1OC1CC=O1146.1Standard non polar33892256
3,4-EpoxynonanalCCCCCC1OC1CC=O1256.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3,4-Epoxynonanal,1TMS,isomer #1CCCCCC1OC1C=CO[Si](C)(C)C1382.3Semi standard non polar33892256
3,4-Epoxynonanal,1TMS,isomer #1CCCCCC1OC1C=CO[Si](C)(C)C1335.8Standard non polar33892256
3,4-Epoxynonanal,1TMS,isomer #1CCCCCC1OC1C=CO[Si](C)(C)C1574.1Standard polar33892256
3,4-Epoxynonanal,1TBDMS,isomer #1CCCCCC1OC1C=CO[Si](C)(C)C(C)(C)C1591.7Semi standard non polar33892256
3,4-Epoxynonanal,1TBDMS,isomer #1CCCCCC1OC1C=CO[Si](C)(C)C(C)(C)C1565.7Standard non polar33892256
3,4-Epoxynonanal,1TBDMS,isomer #1CCCCCC1OC1C=CO[Si](C)(C)C(C)(C)C1728.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Epoxynonanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a70-9100000000-8ef874189396939dacd42017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Epoxynonanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Epoxynonanal 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 - 3,4-Epoxynonanal 10V, Positive-QTOFsplash10-0a4i-2900000000-e75c466f617aeb8a3f282017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Epoxynonanal 20V, Positive-QTOFsplash10-0a5i-9100000000-0753be9bde924a8df6b32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Epoxynonanal 40V, Positive-QTOFsplash10-052f-9000000000-a79ab39ada73c31635972017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Epoxynonanal 10V, Negative-QTOFsplash10-0a4i-1900000000-0818afdb2b4b3a00b4e72017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Epoxynonanal 20V, Negative-QTOFsplash10-052f-7900000000-38bebd64ad7474a71eaf2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Epoxynonanal 40V, Negative-QTOFsplash10-0006-9000000000-c6dc9edb055ba862a43e2017-10-06Wishart 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71328509
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 References
  1. Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]