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Showing metabocard for Isocitral (HMDB0030893)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:39:39 UTC
Update Date2023-02-21 17:19:44 UTC
HMDB IDHMDB0030893
Secondary Accession Numbers
  • HMDB30893
Metabolite Identification
Common NameIsocitral
DescriptionIsocitral belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review a small amount of articles have been published on Isocitral.
Structure
Data?1676999984
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030893 (Isocitral)


  Mrv0541 05061305342D          

 11 10  0  0  0  0            999 V2000
    3.3000    0.0000    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
   -0.4125    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
    2.0625    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
   -0.4125   -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
    2.4750    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
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
M  END
Download

3D MOL for HMDB0030893 (Isocitral)

HMDB0030893
     RDKit          3D
Isocitral
 27 26  0  0  0  0  0  0  0  0999 V2000
    3.6320    0.0896   -0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653   -0.0166    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844    0.3739    1.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.4516   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346   -0.5969    0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933    0.2725    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691   -0.2204   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675   -1.7294    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652    0.4984   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1608    1.9485   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2237    2.6780   -0.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    1.1652   -1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -0.0470   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758   -0.5825   -1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795    1.4116    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9818    0.4384    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -0.3406    2.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191   -0.7185   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717   -1.6576    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392   -0.3393    1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000    1.3147    0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176   -1.9965   -0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0032   -2.0183    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410   -2.2596   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1703    0.2236    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842    0.0512   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653    2.5091   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  8 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 HMDB0030893 (Isocitral)


  Mrv0541 05061305342D          

 11 10  0  0  0  0            999 V2000
    3.3000    0.0000    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
   -0.4125    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
    2.0625    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
   -0.4125   -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
    2.4750    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
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030893

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5-6,8H,4,7H2,1-3H3/b10-6+

> <INCHI_KEY>
OJLMARCQPSGYNE-UXBLZVDNSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.568457990407552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-3,7-dimethylocta-3,6-dienal

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
2.3042964353333333

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.434171419994804

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042069545007957

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
50.147400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-3,7-dimethylocta-3,6-dienal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0030893 (Isocitral)

HMDB0030893
     RDKit          3D
Isocitral
 27 26  0  0  0  0  0  0  0  0999 V2000
    3.6320    0.0896   -0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653   -0.0166    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844    0.3739    1.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.4516   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346   -0.5969    0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933    0.2725    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691   -0.2204   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675   -1.7294    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652    0.4984   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1608    1.9485   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2237    2.6780   -0.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    1.1652   -1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -0.0470   -0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758   -0.5825   -1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795    1.4116    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9818    0.4384    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -0.3406    2.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191   -0.7185   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717   -1.6576    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392   -0.3393    1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000    1.3147    0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176   -1.9965   -0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0032   -2.0183    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410   -2.2596   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1703    0.2236    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842    0.0512   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653    2.5091   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
M  END
Download

PDB for HMDB0030893 (Isocitral)

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       6.160   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.080  -2.667   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    5    6                                                       
CONECT    5    4    9                                                       
CONECT    6    4   10                                                       
CONECT    7    8   10                                                       
CONECT    8    7   11                                                       
CONECT    9    1    2    5                                                  
CONECT   10    3    6    7                                                  
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0030893 (Isocitral)

COMPND    HMDB0030893
HETATM    1  C1  UNL     1       3.632   0.090  -0.884  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.565  -0.017   0.138  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.884   0.374   1.531  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.380  -0.452  -0.230  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.235  -0.597   0.719  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.893   0.272   0.253  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.069  -0.220  -0.055  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.167  -1.729   0.107  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.265   0.498  -0.524  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.161   1.948  -0.678  1.00  0.00           C  
HETATM   11  O1  UNL     1      -2.224   2.678  -0.476  1.00  0.00           O  
HETATM   12  H1  UNL     1       3.627   1.165  -1.226  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.612  -0.047  -0.388  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.476  -0.582  -1.740  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.480   1.412   1.687  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.982   0.438   1.661  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.502  -0.341   2.286  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.219  -0.718  -1.264  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.072  -1.658   0.661  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.539  -0.339   1.745  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.700   1.315   0.181  1.00  0.00           H  
HETATM   22  H11 UNL     1      -3.218  -1.997  -0.106  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.003  -2.018   1.171  1.00  0.00           H  
HETATM   24  H13 UNL     1      -1.541  -2.260  -0.608  1.00  0.00           H  
HETATM   25  H14 UNL     1      -4.170   0.224   0.119  1.00  0.00           H  
HETATM   26  H15 UNL     1      -3.584   0.051  -1.531  1.00  0.00           H  
HETATM   27  H16 UNL     1      -4.065   2.509  -1.035  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4    4
CONECT    3   15   16   17
CONECT    4    5   18
CONECT    5    6   19   20
CONECT    6    7    7   21
CONECT    7    8    9
CONECT    8   22   23   24
CONECT    9   10   25   26
CONECT   10   11   11   27
END
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SMILES for HMDB0030893 (Isocitral)

CC(C)=CC\C=C(/C)CC=O
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INCHI for HMDB0030893 (Isocitral)

InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5-6,8H,4,7H2,1-3H3/b10-6+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
b-IsogeranialHMDB
Chemical FormulaC10H16O
Average Molecular Weight152.2334
Monoisotopic Molecular Weight152.120115134
IUPAC Name(3E)-3,7-dimethylocta-3,6-dienal
Traditional Name(3E)-3,7-dimethylocta-3,6-dienal
CAS Registry Number1754-00-3
SMILES
CC(C)=CC\C=C(/C)CC=O
InChI Identifier
InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5-6,8H,4,7H2,1-3H3/b10-6+
InChI KeyOJLMARCQPSGYNE-UXBLZVDNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • Medium-chain aldehyde
  • Alpha-hydrogen aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
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
Water Solubility0.71 g/LALOGPS
logP3.23ALOGPS
logP2.3ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)16.43ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.15 m³·mol⁻¹ChemAxon
Polarizability18.57 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]+136.46431661259
DarkChem[M-H]-132.68131661259
DeepCCS[M+H]+136.66230932474
DeepCCS[M-H]-133.40830932474
DeepCCS[M-2H]-170.32730932474
DeepCCS[M+Na]+145.81930932474
AllCCS[M+H]+136.032859911
AllCCS[M+H-H2O]+131.932859911
AllCCS[M+NH4]+139.832859911
AllCCS[M+Na]+140.932859911
AllCCS[M-H]-136.032859911
AllCCS[M+Na-2H]-137.932859911
AllCCS[M+HCOO]-140.132859911

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, 2022.6.85 minutes32390414
Predicted by Siyang on May 30, 202215.1002 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.22 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid24.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2167.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid490.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid199.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid313.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid74.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid502.3 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 Acid581.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)66.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1235.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid483.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid957.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid451.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid370.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate369.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA502.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water9.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IsocitralCC(C)=CC\C=C(/C)CC=O1556.8Standard polar33892256
IsocitralCC(C)=CC\C=C(/C)CC=O1146.5Standard non polar33892256
IsocitralCC(C)=CC\C=C(/C)CC=O1186.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Isocitral,1TMS,isomer #1CC(C)=CC/C=C(\C)C=CO[Si](C)(C)C1424.4Semi standard non polar33892256
Isocitral,1TMS,isomer #1CC(C)=CC/C=C(\C)C=CO[Si](C)(C)C1410.9Standard non polar33892256
Isocitral,1TBDMS,isomer #1CC(C)=CC/C=C(\C)C=CO[Si](C)(C)C(C)(C)C1655.8Semi standard non polar33892256
Isocitral,1TBDMS,isomer #1CC(C)=CC/C=C(\C)C=CO[Si](C)(C)C(C)(C)C1600.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isocitral GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a59-9600000000-71fea49427450f219ef62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isocitral 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 - Isocitral 10V, Positive-QTOFsplash10-0udi-2900000000-a12a78eccd2b204acca22016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isocitral 20V, Positive-QTOFsplash10-1010-9600000000-54647bc2b346f5ea228c2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isocitral 40V, Positive-QTOFsplash10-0gb9-9000000000-aa071c379ed6676723c12016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isocitral 10V, Negative-QTOFsplash10-0udi-0900000000-3e250359b1b884f762c62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isocitral 20V, Negative-QTOFsplash10-0udi-2900000000-fe88af7a87292c2654432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isocitral 40V, Negative-QTOFsplash10-0006-9200000000-7fb385856ab0c0ce1a4b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isocitral 10V, Positive-QTOFsplash10-0apl-9300000000-ca75d2d7c91f505d48992021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isocitral 20V, Positive-QTOFsplash10-0api-9200000000-4d2874d5bdf63349cc392021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isocitral 40V, Positive-QTOFsplash10-014l-9000000000-482539e5518ee17c12d72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isocitral 10V, Negative-QTOFsplash10-0udi-0900000000-6dffe1bff0aeeb02c5f42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isocitral 20V, Negative-QTOFsplash10-00di-0900000000-967ddf8105642e78ccbf2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isocitral 40V, Negative-QTOFsplash10-00kf-9200000000-334c641d406c083577d72021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB006015
KNApSAcK IDNot Available
Chemspider ID4934306
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6428928
PDB IDNot Available
ChEBI ID171914
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.