Hmdb loader

Showing metabocard for Hexenal (HMDB0253154)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Read more...Show more...Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:21:47 UTC
Update Date2021-09-26 23:06:11 UTC
HMDB IDHMDB0253154
Secondary Accession NumbersNone
Metabolite Identification
Common NameHexenal
Description
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0253154 (Hexenal)

  Mrv0541 02241218292D          

  7  6  0  0  0  0            999 V2000
   -4.1545    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0253154 (Hexenal)

HMDB0253154
     RDKit          3D
Hexenal
 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.7245    0.2107    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636   -0.0952    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227   -0.0810   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746   -0.3863   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    0.4853   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227    0.2066   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724   -0.8501    0.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2384   -0.7636    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825    0.8735   -0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678    0.7878    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707    0.7395    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496   -1.0371    1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583   -0.8077   -1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096    0.9336   -1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493   -1.3310    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139    1.4114   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899    0.9333   -0.2692 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  2  3
  5  6  1  0
  6  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
M  END
Download

3D SDF for HMDB0253154 (Hexenal)

  Mrv0541 02241218292D          

  7  6  0  0  0  0            999 V2000
   -4.1545    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253154

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC=CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3

> <INCHI_KEY>
MBDOYVRWFFCFHM-UHFFFAOYSA-N

> <FORMULA>
C6H10O

> <MOLECULAR_WEIGHT>
98.143

> <EXACT_MASS>
98.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.57239313659726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hex-2-enal

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.650103365

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.201821978414376

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
31.241499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexenal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0253154 (Hexenal)

HMDB0253154
     RDKit          3D
Hexenal
 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.7245    0.2107    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636   -0.0952    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227   -0.0810   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746   -0.3863   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    0.4853   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227    0.2066   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724   -0.8501    0.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2384   -0.7636    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825    0.8735   -0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678    0.7878    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707    0.7395    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496   -1.0371    1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583   -0.8077   -1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096    0.9336   -1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493   -1.3310    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139    1.4114   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899    0.9333   -0.2692 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  2  3
  5  6  1  0
  6  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
M  END
Download

PDB for HMDB0253154 (Hexenal)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -7.755   6.930   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.421   7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.088   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.754   7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.420   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.087   7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.247   6.930   0.000  0.00  0.00           C+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                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
Download

3D PDB for HMDB0253154 (Hexenal)

COMPND    HMDB0253154
HETATM    1  C1  UNL     1      -2.724   0.211   0.319  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.264  -0.095   0.639  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.423  -0.081  -0.614  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.975  -0.386  -0.212  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.965   0.485  -0.445  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.323   0.207  -0.064  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.672  -0.850   0.503  1.00  0.00           O  
HETATM    8  H1  UNL     1      -3.238  -0.764   0.179  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.783   0.873  -0.557  1.00  0.00           H  
HETATM   10  H3  UNL     1      -3.168   0.788   1.170  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.871   0.740   1.281  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.150  -1.037   1.176  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.758  -0.808  -1.372  1.00  0.00           H  
HETATM   14  H7  UNL     1      -0.510   0.934  -1.069  1.00  0.00           H  
HETATM   15  H8  UNL     1       1.149  -1.331   0.269  1.00  0.00           H  
HETATM   16  H9  UNL     1       1.714   1.411  -0.932  1.00  0.00           H  
HETATM   17  H10 UNL     1       4.090   0.933  -0.269  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4   13   14
CONECT    4    5    5   15
CONECT    5    6   16
CONECT    6    7    7   17
END
Download

SMILES for HMDB0253154 (Hexenal)

CCCC=CC=O
Download

INCHI for HMDB0253154 (Hexenal)

InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3
Download
View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC6H10O
Average Molecular Weight98.143
Monoisotopic Molecular Weight98.073164942
IUPAC Namehex-2-enal
Traditional Namehexenal
CAS Registry NumberNot Available
SMILES
CCCC=CC=O
InChI Identifier
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3
InChI KeyMBDOYVRWFFCFHM-UHFFFAOYSA-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
Health effectOrganoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Industrial process
Role
Industrial applicationEnvironmental role
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008081
KNApSAcK IDC00035480
Chemspider ID4444608
KEGG Compound IDC08497
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCis-3-Hexenal
METLIN IDNot Available
PubChem Compound5281168
PDB IDNot Available
ChEBI ID19591
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]