Hmdb loader

Showing metabocard for Heptanal (HMDB0031475)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 17:43:33 UTC
Update Date2023-02-21 17:20:36 UTC
HMDB IDHMDB0031475
Secondary Accession Numbers
  • HMDB31475
Metabolite Identification
Common NameHeptanal
DescriptionHeptanal, also known as enanthal or N-heptaldehyde, 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, heptanal is considered to be a fatty aldehyde lipid molecule. It is a colourless liquid with a strong fruity odor, which is used as precursor to components in perfumes and lubricants. Heptanal is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Heptanal exists in all eukaryotes, ranging from yeast to humans. Heptanal is an aldehydic, citrus, and fat tasting compound. heptanal is found, on average, in the highest concentration in a few different foods, such as corns, tea, and sweet oranges and in a lower concentration in lemons, wild carrots, and carrots. heptanal has also been detected, but not quantified, in several different foods, such as horned melons, common beets, dills, red bell peppers, and malus (crab apple). This could make heptanal a potential biomarker for the consumption of these foods. The formation of heptanal in the fractional distillation of castor oil was already described in 1878. The large-scale production is based on the pyrolytic cleavage of ricinoleic acid ester (Arkema method) and on the hydroformylation of 1-hexene with rhodium 2-ethylhexanoate as a catalyst upon addition of some 2-ethylhexanoic acid (Oxea method):Heptanal naturally occurs in the essential oils of ylang-ylang (Cananga odorata), clary sage (Salvia sclarea), lemon (Citrus x limon), bitter orange (Citrus x aurantium), rose (Rosa) and hyacinth (Hyacinthus). Heptanal is a potentially toxic compound. Heptanal has been found to be associated with several diseases such as ulcerative colitis, crohn's disease, uremia, and nonalcoholic fatty liver disease; also heptanal has been linked to the inborn metabolic disorders including celiac disease. The compound has a flash point of 39.5 °C. The explosion range is between 1.1% by volume as the lower explosion limit (LEL) and 5.2% by volume as the upper explosion limit. Heptanal or heptanaldehyde is an alkyl aldehyde. Full hydrogenation provides the branched primary alcohol 2-pentylnonan-1-ol, also accessible from the Guerbet reaction from heptanol. A by-product of the given reaction is the unpleasant rancid smelling (Z)-2-pentyl-2-nonenal. Heptanal forms flammable vapor-air mixtures. Heptanal is a flammable, slightly volatile colorless liquid of pervasive fruity to oily-greasy odor, which is miscible with alcohols and practically insoluble in water. Heptanal reacts with benzaldehyde in a Knoevenagel reaction under basic catalysis with high yield and selectivity (> 90%) to alpha-pentylcinnamaldehyde (also called jasmine aldehyde because of the typical jasmine odor), which is mostly used in many fragrances as a cis/trans isomer mixture.
Structure
Data?1677000036
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031475 (Heptanal)


  Mrv1652303202019002D          

  8  7  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
M  END
Download

3D MOL for HMDB0031475 (Heptanal)

HMDB0031475
     RDKit          3D
Heptanal
 22 21  0  0  0  0  0  0  0  0999 V2000
    3.2406    0.5861   -0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024   -0.4480   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238    0.1402   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587   -0.9662    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530   -0.4723    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014    0.2555   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056    0.7246   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0916    1.3248   -1.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136    0.8858    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499    1.4980   -1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0296    0.1442   -1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1298   -1.1774   -1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.0114    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719    0.6781   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    0.8527    0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368   -1.7625   -0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440   -1.4685    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6081    0.2400    1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528   -1.2970    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471   -0.4264   -1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962    1.1606   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    0.5390    0.2341 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  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
M  END
Download

3D SDF for HMDB0031475 (Heptanal)


  Mrv1652303202019002D          

  8  7  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031475

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3

> <INCHI_KEY>
FXHGMKSSBGDXIY-UHFFFAOYSA-N

> <FORMULA>
C7H14O

> <MOLECULAR_WEIGHT>
114.1855

> <EXACT_MASS>
114.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.404670604899898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptanal

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.0968485403333332

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.785637178951518

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944305999438767

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
34.7492

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptanal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031475 (Heptanal)

HMDB0031475
     RDKit          3D
Heptanal
 22 21  0  0  0  0  0  0  0  0999 V2000
    3.2406    0.5861   -0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024   -0.4480   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238    0.1402   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587   -0.9662    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530   -0.4723    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014    0.2555   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056    0.7246   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0916    1.3248   -1.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136    0.8858    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499    1.4980   -1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0296    0.1442   -1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1298   -1.1774   -1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.0114    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719    0.6781   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    0.8527    0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368   -1.7625   -0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440   -1.4685    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6081    0.2400    1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528   -1.2970    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471   -0.4264   -1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962    1.1606   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    0.5390    0.2341 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  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
M  END
Download

PDB for HMDB0031475 (Heptanal)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.288   3.437   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                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
Download

3D PDB for HMDB0031475 (Heptanal)

COMPND    HMDB0031475
HETATM    1  C1  UNL     1       3.241   0.586  -0.740  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.202  -0.448  -0.446  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.824   0.140  -0.256  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.159  -0.966   0.035  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.553  -0.472   0.240  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.101   0.256  -0.969  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.506   0.725  -0.704  1.00  0.00           C  
HETATM    8  O1  UNL     1      -4.092   1.325  -1.567  1.00  0.00           O  
HETATM    9  H1  UNL     1       3.814   0.886   0.184  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.850   1.498  -1.212  1.00  0.00           H  
HETATM   11  H3  UNL     1       4.030   0.144  -1.412  1.00  0.00           H  
HETATM   12  H4  UNL     1       2.130  -1.177  -1.280  1.00  0.00           H  
HETATM   13  H5  UNL     1       2.469  -1.011   0.463  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.472   0.678  -1.159  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.777   0.853   0.587  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.137  -1.762  -0.739  1.00  0.00           H  
HETATM   17  H9  UNL     1       0.144  -1.468   0.995  1.00  0.00           H  
HETATM   18  H10 UNL     1      -1.608   0.240   1.103  1.00  0.00           H  
HETATM   19  H11 UNL     1      -2.253  -1.297   0.461  1.00  0.00           H  
HETATM   20  H12 UNL     1      -2.047  -0.426  -1.829  1.00  0.00           H  
HETATM   21  H13 UNL     1      -1.496   1.161  -1.232  1.00  0.00           H  
HETATM   22  H14 UNL     1      -4.000   0.539   0.234  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5   16   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8    8   22
END
Download

SMILES for HMDB0031475 (Heptanal)

CCCCCCC=O
Download

INCHI for HMDB0031475 (Heptanal)

InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Aldehyde C-7ChEBI
EnanthalChEBI
EnanthaldehydeChEBI
Enanthic aldehydeChEBI
HeptaldehydeChEBI
HeptanaldehydeChEBI
Heptyl aldehydeChEBI
HeptylaldehydeChEBI
N-C6H13CHOChEBI
N-HeptaldehydeChEBI
N-HeptanalChEBI
N-HeptylaldehydeChEBI
OenanthalChEBI
OenanthaldehydeChEBI
Oenanthic aldehydeChEBI
OenantholChEBI
1-HeptaldehydeHMDB
1-HeptanalHMDB
Aldehyde C7HMDB
EnantholeHMDB
FEMA 2540HMDB
Heptan-1-alHMDB
OenantholeHMDB
HeptanalMeSH
Chemical FormulaC7H14O
Average Molecular Weight114.1855
Monoisotopic Molecular Weight114.10446507
IUPAC Nameheptanal
Traditional Nameheptanal
CAS Registry Number111-71-7
SMILES
CCCCCCC=O
InChI Identifier
InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3
InChI KeyFXHGMKSSBGDXIY-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
  • Alpha-hydrogen 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
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-43.3 °CNot Available
Boiling Point152.00 to 153.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1.25 mg/mL at 25 °CNot Available
LogP2.442 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.34 g/LALOGPS
logP2.59ALOGPS
logP2.1ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)17.79ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity34.75 m³·mol⁻¹ChemAxon
Polarizability14.4 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]+125.87831661259
DarkChem[M-H]-121.88531661259
DeepCCS[M+H]+136.19830932474
DeepCCS[M-H]-134.23930932474
DeepCCS[M-2H]-169.87830932474
DeepCCS[M+Na]+144.53630932474
AllCCS[M+H]+128.932859911
AllCCS[M+H-H2O]+124.632859911
AllCCS[M+NH4]+132.832859911
AllCCS[M+Na]+134.032859911
AllCCS[M-H]-132.332859911
AllCCS[M+Na-2H]-135.532859911
AllCCS[M+HCOO]-139.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
HeptanalCCCCCCC=O1177.0Standard polar33892256
HeptanalCCCCCCC=O877.2Standard non polar33892256
HeptanalCCCCCCC=O904.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Heptanal,1TMS,isomer #1CCCCCC=CO[Si](C)(C)C1126.0Semi standard non polar33892256
Heptanal,1TMS,isomer #1CCCCCC=CO[Si](C)(C)C1064.9Standard non polar33892256
Heptanal,1TBDMS,isomer #1CCCCCC=CO[Si](C)(C)C(C)(C)C1335.8Semi standard non polar33892256
Heptanal,1TBDMS,isomer #1CCCCCC=CO[Si](C)(C)C(C)(C)C1294.3Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Heptanal EI-B (Non-derivatized)splash10-0006-9000000000-183283cb2427145b76782017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Heptanal EI-B (Non-derivatized)splash10-0006-9000000000-aedf02ade0aa5bd82d712017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Heptanal EI-B (Non-derivatized)splash10-0006-9000000000-a85809c1e2c6b74717812017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Heptanal EI-B (Non-derivatized)splash10-006x-9000000000-d026c39b0c01ca9d12ee2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Heptanal EI-B (Non-derivatized)splash10-0006-9000000000-183283cb2427145b76782018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Heptanal EI-B (Non-derivatized)splash10-0006-9000000000-aedf02ade0aa5bd82d712018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Heptanal EI-B (Non-derivatized)splash10-0006-9000000000-a85809c1e2c6b74717812018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Heptanal EI-B (Non-derivatized)splash10-006x-9000000000-d026c39b0c01ca9d12ee2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Heptanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-056u-9000000000-721c1006ed41ad91802f2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Heptanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-781fd8622d3cd4023d6f2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptanal 10V, Positive-QTOFsplash10-014i-4900000000-66f451ed07dec07dc2bd2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptanal 20V, Positive-QTOFsplash10-014j-9300000000-f683fbeaae9661c3375f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptanal 40V, Positive-QTOFsplash10-052f-9000000000-62e7748838e417c074ba2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptanal 10V, Negative-QTOFsplash10-03di-1900000000-242e518285d8711c88d32015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptanal 20V, Negative-QTOFsplash10-03di-4900000000-2b9ed46fa89f52e6874e2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptanal 40V, Negative-QTOFsplash10-0006-9000000000-614ce9045eac88449a8a2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptanal 10V, Positive-QTOFsplash10-0a4l-9000000000-e5c26cac568c7e70be7f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptanal 20V, Positive-QTOFsplash10-052f-9000000000-0497fb39284b3eae18e72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptanal 40V, Positive-QTOFsplash10-0006-9000000000-7f7db6b93b3268b348982021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptanal 10V, Negative-QTOFsplash10-03di-0900000000-87ba7764343ecec4c93f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptanal 20V, Negative-QTOFsplash10-03di-4900000000-baad9901fa250e031cb52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptanal 40V, Negative-QTOFsplash10-052f-9000000000-8ffddb005d2cb639ad092021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart 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 Locations
  • Blood
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.45 +/- 0.10 uMAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Female
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified0-11501.752 nmol/g wet fecesChildren (1-13 years old)Not Specified
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.54 +/- 0.39 uMAdult (>18 years old)Bothuremia details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Female
Nonalcoholic fatty liver disease		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothUlcerative colitis details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Crohn's disease		 details
FecesDetected and Quantified0-27878.613 nmol/g wet fecesChildren (1-13 years old)Not Specified
Treated celiac disease		 details
Associated Disorders and Diseases
Disease References
Uremia
  1. Duranton F, Cohen G, De Smet R, Rodriguez M, Jankowski J, Vanholder R, Argiles A: Normal and pathologic concentrations of uremic toxins. J Am Soc Nephrol. 2012 Jul;23(7):1258-70. doi: 10.1681/ASN.2011121175. Epub 2012 May 24. [PubMed:22626821 ]
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
  2. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Crohn's disease
  1. Ahmed I, Greenwood R, Costello Bde L, Ratcliffe NM, Probert CS: An investigation of fecal volatile organic metabolites in irritable bowel syndrome. PLoS One. 2013;8(3):e58204. doi: 10.1371/journal.pone.0058204. Epub 2013 Mar 13. [PubMed:23516449 ]
  2. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Celiac disease
  1. Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008048
KNApSAcK IDC00034880
Chemspider ID7838
KEGG Compound IDC14390
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHeptanal
METLIN IDNot Available
PubChem Compound8130
PDB IDNot Available
ChEBI ID34787
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00029877
Good Scents IDrw1014291
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Duranton F, Cohen G, De Smet R, Rodriguez M, Jankowski J, Vanholder R, Argiles A: Normal and pathologic concentrations of uremic toxins. J Am Soc Nephrol. 2012 Jul;23(7):1258-70. doi: 10.1681/ASN.2011121175. Epub 2012 May 24. [PubMed:22626821 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .