MiMeDB: Showing metabocard for Decanal (MMDBc0033389)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:46:32 UTC

Update Date

2022-08-31 22:35:47 UTC

Metabolite ID

MMDBc0033389

Metabolite Identification

Common Name

Decanal

Description

Decanal, also known as 1-decyl aldehyde or capraldehyde, 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, decanal is considered to be a fatty aldehyde lipid molecule. Decanal is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Decanal exists in all eukaryotes, ranging from yeast to humans. Decanal is a sweet, aldehydic, and citrus tasting compound. Decanal is found, on average, in the highest concentration within a few different foods, such as corianders, dills, and gingers and in a lower concentration in limes, sweet oranges, and safflowers. Decanal has also been detected, but not quantified, in several different foods, such as fishes, cauliflowers, citrus, fats and oils, and lemon grass. This could make decanal a potential biomarker for the consumption of these foods. Decanal is a potentially toxic compound. Decanal, with regard to humans, has been found to be associated with several diseases such as uremia, asthma, and perillyl alcohol administration for cancer treatment; decanal has also been linked to the inborn metabolic disorder celiac disease. Decanal occurs naturally and is used in fragrances and flavoring. Chronic exposure of uremic toxins can lead to a number of conditions including renal damage, chronic kidney disease and cardiovascular disease. Uremic toxins tend to accumulate in the blood either through dietary excess or through poor filtration by the kidneys.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0011623
     RDKit          3D
Decanal
 31 30  0  0  0  0  0  0  0  0999 V2000
   -2.8201   -1.3786   -0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4003   -0.0051   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851    1.0175   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832    0.6242    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    1.6443    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.3409    1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -0.0049    1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803   -0.0725    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636   -1.3950   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847   -1.3533   -1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916   -0.3678   -2.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580   -1.3225   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6289   -2.0532   -1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3395   -1.8103    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208   -0.0026    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290    0.2437   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335    0.9703   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    2.0181   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934   -0.3888    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881    0.6075    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750    2.6768    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353    1.6871   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379    1.4863    2.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6285    2.1728    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387   -0.8013    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153   -0.2284    2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778   -0.0097   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235    0.7348    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737   -1.5831    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -2.2436   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0254   -2.2036   -1.7634 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
  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
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
M  END

HMDB0011623
     RDKit          3D
Decanal
 31 30  0  0  0  0  0  0  0  0999 V2000
   -2.8201   -1.3786   -0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4003   -0.0051   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851    1.0175   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832    0.6242    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    1.6443    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.3409    1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -0.0049    1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803   -0.0725    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636   -1.3950   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847   -1.3533   -1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916   -0.3678   -2.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580   -1.3225   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6289   -2.0532   -1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3395   -1.8103    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208   -0.0026    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290    0.2437   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335    0.9703   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    2.0181   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934   -0.3888    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881    0.6075    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750    2.6768    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353    1.6871   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379    1.4863    2.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6285    2.1728    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387   -0.8013    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153   -0.2284    2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778   -0.0097   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235    0.7348    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737   -1.5831    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -2.2436   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0254   -2.2036   -1.7634 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
  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
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
M  END

COMPND    HMDB0011623
HETATM    1  C1  UNL     1      -2.820  -1.379  -0.650  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.400  -0.005  -0.377  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.285   1.018  -0.413  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.283   0.624   0.671  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.170   1.644   0.635  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.868   1.341   1.685  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.509  -0.005   1.522  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.180  -0.073   0.183  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.864  -1.395  -0.062  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.485  -1.353  -1.394  1.00  0.00           C  
HETATM   11  O1  UNL     1       3.392  -0.368  -2.079  1.00  0.00           O  
HETATM   12  H1  UNL     1      -2.058  -1.322  -1.442  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.629  -2.053  -1.016  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.340  -1.810   0.249  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.821  -0.003   0.663  1.00  0.00           H  
HETATM   16  H5  UNL     1      -4.229   0.244  -1.044  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.834   0.970  -1.410  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.695   2.018  -0.173  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.893  -0.389   0.472  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.788   0.607   1.650  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.575   2.677   0.798  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.335   1.687  -0.342  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.438   1.486   2.701  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.628   2.173   1.598  1.00  0.00           H  
HETATM   25  H14 UNL     1       0.739  -0.801   1.558  1.00  0.00           H  
HETATM   26  H15 UNL     1       2.215  -0.228   2.354  1.00  0.00           H  
HETATM   27  H16 UNL     1       1.378  -0.010  -0.607  1.00  0.00           H  
HETATM   28  H17 UNL     1       2.924   0.735   0.108  1.00  0.00           H  
HETATM   29  H18 UNL     1       3.674  -1.583   0.698  1.00  0.00           H  
HETATM   30  H19 UNL     1       2.167  -2.244  -0.030  1.00  0.00           H  
HETATM   31  H20 UNL     1       4.025  -2.204  -1.763  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   23   24
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   10   29   30
CONECT   10   11   11   31
END

HMDB0011623
     RDKit          3D
Decanal
 31 30  0  0  0  0  0  0  0  0999 V2000
   -2.8201   -1.3786   -0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4003   -0.0051   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851    1.0175   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832    0.6242    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    1.6443    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.3409    1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -0.0049    1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803   -0.0725    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636   -1.3950   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847   -1.3533   -1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916   -0.3678   -2.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580   -1.3225   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6289   -2.0532   -1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3395   -1.8103    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208   -0.0026    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290    0.2437   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335    0.9703   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    2.0181   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934   -0.3888    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881    0.6075    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750    2.6768    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353    1.6871   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379    1.4863    2.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6285    2.1728    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387   -0.8013    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153   -0.2284    2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778   -0.0097   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235    0.7348    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737   -1.5831    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -2.2436   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0254   -2.2036   -1.7634 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
  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
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
M  END

Synonyms

Value	Source
1-Decanal	ChEBI
1-Decyl aldehyde	ChEBI
Capraldehyde	ChEBI
Caprinaldehyde	ChEBI
Decanaldehyde	ChEBI
N-Decaldehyde	ChEBI
N-Decanal	ChEBI
N-Decyl aldehyde	ChEBI
1-Decanal(mixed isomers)	HMDB
Aldehyde C10	HMDB
C-10 Aldehyde	HMDB
Capric aldehyde	HMDB
Caprinic aldehyde	HMDB
Decaldehyde	HMDB
Decanal (acd/name 4.0)	HMDB
Decyl aldehyde	HMDB
Decylic aldehyde	HMDB
N-Decanal (capric aldehyde)	HMDB
Decanal	MeSH

Molecular Formula

C₁₀H₂₀O

Average Mass

156.2652

Monoisotopic Mass

156.151415262

IUPAC Name

decanal

Traditional Name

decanal

CAS Registry Number

112-31-2

SMILES

CCCCCCCCCC=O

InChI Identifier

InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3

InChI Key

KSMVZQYAVGTKIV-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Medium-chain aldehydes

Alternative Parents

Substituents

Medium-chain aldehyde
Alpha-hydrogen aldehyde
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty aldehyde (CHEBI:31457 )
Fatty aldehydes (C12307 )
Fatty aldehydes (LMFA06000052 )
a fatty aldehyde (CPD-8490 )

Functional Ontology

Not Available

Physical Properties

State

Liquid

Predicted Properties

Property	Value	Source
Water Solubility	0.0077 g/L	ALOGPS
logP	4.44	ALOGPS
logP	3.43	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	17.79	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	48.55 m³·mol⁻¹	ChemAxon
Polarizability	20.66 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Feces
Saliva
Urine

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191876	Retinal dehydrogenase 2	Unknown	O94788	Homo_sapiens
MMDBp0195625	Aldehyde dehydrogenase family 8 member A1	Unknown	Q9H2A2	Homo_sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Uremia	Slight Increase	Association	Human Blood	HMDB	22626821

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces	Unknown
Bacteria	Proteobacteria	1
Archaea/Archaea	nah	1

Exposure Sources

Food Exposures

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Age	Sex	Health Condition	Data Source	Reference
Human	Detected and Quantified	0.15	0.06	Adult (>18 years old)	Both	uremia	HMDB	22626821
Human	Detected and Quantified	0.11	0.03	Adult (>18 years old)	Both	Normal	HMDB	22626821
Human Urine	Detected but not Quantified			Adult (>18 years old)	Both	Normal	HMDB	22284503
Human Saliva	Detected but not Quantified			Adult (>18 years old)	Not Specified	Normal	HMDB	24421258
Human Feces	Detected but not Quantified			Adult (>18 years old)	Both	Normal	HMDB	17314143
Human Feces	Detected but not Quantified			Children (1-13 years old)	Not Specified	Normal	HMDB	21970810
Human Feces	Detected but not Quantified			Adult (>18 years old)	Both	Normal	HMDB	23454028
Human Feces	Detected but not Quantified			Adult (>18 years old)	Both	Normal	HMDB	24922509

External Links

HMDB ID

HMDB0011623

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Decanal

METLIN ID

Not Available

PubChem Compound

8175

PDB ID

Not Available

ChEBI ID

31457

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Caldwell GS, Bentley MG, Olive PJ: The use of a brine shrimp (Artemia salina) bioassay to assess the toxicity of diatom extracts and short chain aldehydes. Toxicon. 2003 Sep;42(3):301-6. doi: 10.1016/s0041-0101(03)00147-8. [PubMed:14559082 ]
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 ]
Zhang Z, Zhu L, Ma Y, Huang Y, Li G: Preparation of polypyrrole composite solid-phase microextraction fiber coatings by sol-gel technique for the trace analysis of polar biological volatile organic compounds. Analyst. 2013 Feb 21;138(4):1156-66. doi: 10.1039/c2an36231g. [PubMed:23282483 ]

Showing metabocard for Decanal (MMDBc0033389)

MOL for #<Metabolite:0x0000560be1ce3770>

3D MOL for #<Metabolite:0x0000560be1ce3770>

3D SDF for #<Metabolite:0x0000560be1ce3770>

3D-SDF for #<Metabolite:0x0000560be1ce3770>

PDB for #<Metabolite:0x0000560be1ce3770>

3D PDB for #<Metabolite:0x0000560be1ce3770>

SMILES for #<Metabolite:0x0000560be1ce3770>

INCHI for #<Metabolite:0x0000560be1ce3770>

Structure for #<Metabolite:0x0000560be1ce3770>

3D Structure for #<Metabolite:0x0000560be1ce3770>