Showing metabocard for pentanal (MMDBc0054627)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:21:39 UTC
Update Date2022-08-27 06:11:18 UTC
Metabolite IDMMDBc0054627
Metabolite Identification
Common Namepentanal
DescriptionPentanal, also known as N-valeraldehyde or amyl aldehyde, belongs to the class of organic compounds known as alpha-hydro gen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. Pentanal is a saturated fatty aldehyde composed from five carbons in a straight chain. Thus, pentanal is considered to be a fatty aldehyde lipid molecule. Pentanal is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Pentanal is an almond, berry, and bready tasting compound. Pentanal is found, on average, in the highest concentration within a few different foods, such as black walnuts, milk (cow), and carrots and in a lower concentration in corns, tortilla, and safflowers. Pentanal has also been detected, but not quantified, in several different foods, such as crustaceans, garden tomato, herbs and spices, and guava. This could make pentanal a potential biomarker for the consumption of these foods.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f1240a7f6a8>


  Mrv1652309272007352D          

  6  5  0  0  0  0            999 V2000
   -0.1914    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f1240a7f6a8>

HMDB0031206
     RDKit          3D
Pentanal
 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.7754    0.3813    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593   -0.5306   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738   -0.9770    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460    0.1318    0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915    0.9454   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782    0.7311   -1.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958    1.2369    0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722    0.7355   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788   -0.2146    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603   -1.4360   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807   -0.0787   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753   -1.5077    1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789   -1.6933   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289    0.7935    1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8223   -0.2960    1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782    1.7785    0.3395 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  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
M  END
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3D SDF for #<Metabolite:0x00007f1240a7f6a8>


  Mrv1652309272007352D          

  6  5  0  0  0  0            999 V2000
   -0.1914    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054627

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3

> <INCHI_KEY>
HGBOYTHUEUWSSQ-UHFFFAOYSA-N

> <FORMULA>
C5H10O

> <MOLECULAR_WEIGHT>
86.1323

> <EXACT_MASS>
86.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.321567480039405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentanal

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
1.2077112103333332

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.823955584289568

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944302342827888

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
25.5472

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentanal

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f1240a7f6a8>

HMDB0031206
     RDKit          3D
Pentanal
 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.7754    0.3813    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593   -0.5306   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738   -0.9770    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460    0.1318    0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915    0.9454   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782    0.7311   -1.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958    1.2369    0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722    0.7355   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788   -0.2146    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603   -1.4360   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807   -0.0787   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753   -1.5077    1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789   -1.6933   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289    0.7935    1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8223   -0.2960    1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782    1.7785    0.3395 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  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
M  END
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PDB for #<Metabolite:0x00007f1240a7f6a8>

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.311   2.104   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                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for #<Metabolite:0x00007f1240a7f6a8>

COMPND    HMDB0031206
HETATM    1  C1  UNL     1      -1.775   0.381   0.036  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.759  -0.531  -0.645  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.274  -0.977   0.340  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.046   0.132   0.963  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.792   0.945  -0.037  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.778   0.731  -1.224  1.00  0.00           O  
HETATM    7  H1  UNL     1      -1.196   1.237   0.437  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.472   0.735  -0.737  1.00  0.00           H  
HETATM    9  H3  UNL     1      -2.279  -0.215   0.822  1.00  0.00           H  
HETATM   10  H4  UNL     1      -1.360  -1.436  -0.955  1.00  0.00           H  
HETATM   11  H5  UNL     1      -0.381  -0.079  -1.561  1.00  0.00           H  
HETATM   12  H6  UNL     1      -0.275  -1.508   1.163  1.00  0.00           H  
HETATM   13  H7  UNL     1       0.979  -1.693  -0.101  1.00  0.00           H  
HETATM   14  H8  UNL     1       0.429   0.793   1.616  1.00  0.00           H  
HETATM   15  H9  UNL     1       1.822  -0.296   1.644  1.00  0.00           H  
HETATM   16  H10 UNL     1       2.378   1.779   0.339  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4   12   13
CONECT    4    5   14   15
CONECT    5    6    6   16
END
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SMILES for #<Metabolite:0x00007f1240a7f6a8>

CCCCC=O
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INCHI for #<Metabolite:0x00007f1240a7f6a8>

InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3
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Synonyms
ValueSource
Amyl aldehydeChEBI
AmylaldehydeChEBI
N-PentanalChEBI
N-ValeraldehydeChEBI
Pentyl aldehydeChEBI
ValeralChEBI
Valeric aldehydeChEBI
Valeryl aldehydeChEBI
ValerylaldehydeChEBI
Valeric acid aldehydeMeSH
1-PentanalHMDB
Butyl formalHMDB
FEMA 3098HMDB
N-C4H9CHOHMDB
N-Valeraldehyde, 8ciHMDB
N-Valeric aldehydeHMDB
Pentan-1-alHMDB
Pentanal (valeraldehyde)HMDB
PNOHMDB
ValeraldehydeHMDB
Valerianic aldehydeHMDB
PentanalHMDB
PentylaldehydeHMDB
Molecular FormulaC5H10O
Average Mass86.1323
Monoisotopic Mass86.073164942
IUPAC Namepentanal
Traditional Namepentanal
CAS Registry NumberNot Available
SMILES
CCCCC=O
InChI Identifier
InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3
InChI KeyHGBOYTHUEUWSSQ-UHFFFAOYSA-N