Hmdb loader

Showing metabocard for (2E,4Z,7Z)-2,4,7-Decatrienal (HMDB0033544)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:16:56 UTC
Update Date2023-02-21 17:23:22 UTC
HMDB IDHMDB0033544
Secondary Accession Numbers
  • HMDB33544
Metabolite Identification
Common Name(2E,4Z,7Z)-2,4,7-Decatrienal
Description(2E,4Z,7Z)-2,4,7-Decatrienal 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, (2E,4Z,7Z)-2,4,7-decatrienal is considered to be a fatty aldehyde. Based on a literature review very few articles have been published on (2E,4Z,7Z)-2,4,7-Decatrienal.
Structure
Data?1677000202
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033544 ((2E,4Z,7Z)-2,4,7-Decatrienal)

  Mrv0541 05061307112D          

 11 10  0  0  0  0            999 V2000
    3.7125   -2.1434    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
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    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
    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  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
M  END
Download

3D MOL for HMDB0033544 ((2E,4Z,7Z)-2,4,7-Decatrienal)

HMDB0033544
     RDKit          3D
(2E,4Z,7Z)-2,4,7-Decatrienal
 25 24  0  0  0  0  0  0  0  0999 V2000
   -1.9828   -0.5049    1.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534   -0.9888    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4027    0.0560   -0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787    0.5532   -1.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953    0.1129   -1.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629    1.3184   -1.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006    1.3474   -0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581    0.2959    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479    0.4219    0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074   -0.6365    1.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -1.7328    1.9129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452   -1.0578    2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9874   -0.6141    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891    0.5756    1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0219   -1.4843    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743   -1.7809    0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408    0.4239   -0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923    1.3500   -2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001   -0.1409   -3.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -0.7104   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742    2.1912   -2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    2.2820   -0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342   -0.6287    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840    1.3586    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164   -0.4972    2.5911 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  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
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
M  END
Download

3D SDF for HMDB0033544 ((2E,4Z,7Z)-2,4,7-Decatrienal)

  Mrv0541 05061307112D          

 11 10  0  0  0  0            999 V2000
    3.7125   -2.1434    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
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    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
    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  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033544

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-2-3-4-5-6-7-8-9-10-11/h3-4,6-10H,2,5H2,1H3/b4-3-,7-6-,9-8+

> <INCHI_KEY>
KEXCNWISTVJVBV-OORNVTMFSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.2176

> <EXACT_MASS>
150.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.17244910250504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4Z,7Z)-deca-2,4,7-trienal

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
2.7045347116666667

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.147747753736331

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
51.8787

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4Z,7Z)-deca-2,4,7-trienal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033544 ((2E,4Z,7Z)-2,4,7-Decatrienal)

HMDB0033544
     RDKit          3D
(2E,4Z,7Z)-2,4,7-Decatrienal
 25 24  0  0  0  0  0  0  0  0999 V2000
   -1.9828   -0.5049    1.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534   -0.9888    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4027    0.0560   -0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787    0.5532   -1.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953    0.1129   -1.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629    1.3184   -1.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006    1.3474   -0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581    0.2959    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479    0.4219    0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074   -0.6365    1.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -1.7328    1.9129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452   -1.0578    2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9874   -0.6141    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891    0.5756    1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0219   -1.4843    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743   -1.7809    0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408    0.4239   -0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923    1.3500   -2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001   -0.1409   -3.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -0.7104   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742    2.1912   -2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    2.2820   -0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342   -0.6287    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840    1.3586    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164   -0.4972    2.5911 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  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
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
M  END
Download

PDB for HMDB0033544 ((2E,4Z,7Z)-2,4,7-Decatrienal)

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       6.930  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.160   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   11  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   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
Download

3D PDB for HMDB0033544 ((2E,4Z,7Z)-2,4,7-Decatrienal)

COMPND    HMDB0033544
HETATM    1  C1  UNL     1      -1.983  -0.505   1.706  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.953  -0.989   0.255  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.403   0.056  -0.660  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.679   0.553  -1.611  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.295   0.113  -1.881  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.563   1.318  -1.720  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.501   1.347  -0.835  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.858   0.296   0.087  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.848   0.422   0.965  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.207  -0.636   1.893  1.00  0.00           C  
HETATM   11  O1  UNL     1       2.597  -1.733   1.913  1.00  0.00           O  
HETATM   12  H1  UNL     1      -1.245  -1.058   2.323  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.987  -0.614   2.155  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.689   0.576   1.734  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.022  -1.484   0.040  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.774  -1.781   0.237  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.441   0.424  -0.500  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.092   1.350  -2.272  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.300  -0.141  -3.007  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.086  -0.710  -1.316  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.374   2.191  -2.380  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.095   2.282  -0.779  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.334  -0.629   0.099  1.00  0.00           H  
HETATM   24  H13 UNL     1       3.384   1.359   0.962  1.00  0.00           H  
HETATM   25  H14 UNL     1       4.016  -0.497   2.591  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4    4   17
CONECT    4    5   18
CONECT    5    6   19   20
CONECT    6    7    7   21
CONECT    7    8   22
CONECT    8    9    9   23
CONECT    9   10   24
CONECT   10   11   11   25
END
Download

SMILES for HMDB0033544 ((2E,4Z,7Z)-2,4,7-Decatrienal)

CC\C=C/C\C=C/C=C/C=O
Download

INCHI for HMDB0033544 ((2E,4Z,7Z)-2,4,7-Decatrienal)

InChI=1S/C10H14O/c1-2-3-4-5-6-7-8-9-10-11/h3-4,6-10H,2,5H2,1H3/b4-3-,7-6-,9-8+
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H14O
Average Molecular Weight150.2176
Monoisotopic Molecular Weight150.10446507
IUPAC Name(2E,4Z,7Z)-deca-2,4,7-trienal
Traditional Name(2E,4Z,7Z)-deca-2,4,7-trienal
CAS Registry Number43108-49-2
SMILES
CC\C=C/C\C=C/C=C/C=O
InChI Identifier
InChI=1S/C10H14O/c1-2-3-4-5-6-7-8-9-10-11/h3-4,6-10H,2,5H2,1H3/b4-3-,7-6-,9-8+
InChI KeyKEXCNWISTVJVBV-OORNVTMFSA-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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility164.6 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB011606
KNApSAcK IDNot Available
Chemspider ID4946703
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6442636
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1128131
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.. .