Showing metabocard for Octanal (MMDBc0033145)

Plant
Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:36:33 UTC
Update Date2022-08-31 22:26:41 UTC
Metabolite IDMMDBc0033145
Metabolite Identification
Common NameOctanal
DescriptionOctanal, also known as 1-caprylaldehyde or aldehyde C-8, 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, octanal is considered to be a fatty aldehyde lipid molecule. A saturated fatty aldehyde formally arising from reduction of the carboxy group of caprylic acid (octanoic acid). Octanal is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Octanal exists in all eukaryotes, ranging from yeast to humans. Octanal is an aldehydic, citrus, and fat tasting compound. Octanal is commonly found in high concentrations in limes, caraway, and mandarin orange (clementine, tangerine) and in lower concentrations in wild carrots and carrots. Octanal has also been detected, but not quantified in several different foods, such as cherry tomato, brussel sprouts, alaska wild rhubarbs, sweet marjorams, and sunflowers.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000560be21f7518>


  Mrv1652303202019012D          

  9  8  0  0  0  0            999 V2000
    0.0000   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161    0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551    0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1517    0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8677   -0.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000560be21f7518>

HMDB0001140
     RDKit          3D
Octanal
 25 24  0  0  0  0  0  0  0  0999 V2000
   -3.6951   -0.8019   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616    0.3043    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394   -0.2272    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989    0.8807    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349    0.4058    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687   -0.1177   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917   -0.5710   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351    0.5017   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5457    1.6469    0.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8111   -0.8420   -1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7236   -0.6619    0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268   -1.8082   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564    0.6467    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    1.1213   -0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -0.5714   -0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394   -1.0577    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172    1.7746   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962    1.1727    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183   -0.4362    1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6558    1.1766    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071   -0.9756   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    0.6403   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508   -1.1022   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0813   -1.3764    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9985    0.2778    0.1685 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  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
M  END
Download

3D SDF for #<Metabolite:0x0000560be21f7518>


  Mrv1652303202019012D          

  9  8  0  0  0  0            999 V2000
    0.0000   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161    0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551    0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1517    0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8677   -0.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033145

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3

> <INCHI_KEY>
NUJGJRNETVAIRJ-UHFFFAOYSA-N

> <FORMULA>
C8H16O

> <MOLECULAR_WEIGHT>
128.212

> <EXACT_MASS>
128.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.4514327113307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octanal

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.5414172053333326

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.785516056058132

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944305999531319

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
39.3502

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octanal

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x0000560be21f7518>

HMDB0001140
     RDKit          3D
Octanal
 25 24  0  0  0  0  0  0  0  0999 V2000
   -3.6951   -0.8019   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616    0.3043    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394   -0.2272    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989    0.8807    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349    0.4058    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687   -0.1177   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917   -0.5710   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351    0.5017   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5457    1.6469    0.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8111   -0.8420   -1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7236   -0.6619    0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268   -1.8082   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564    0.6467    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    1.1213   -0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -0.5714   -0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394   -1.0577    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172    1.7746   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962    1.1727    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183   -0.4362    1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6558    1.1766    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071   -0.9756   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    0.6403   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508   -1.1022   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0813   -1.3764    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9985    0.2778    0.1685 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  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
M  END
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PDB for #<Metabolite:0x0000560be21f7518>

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       0.000  -0.341   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.330   0.424   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.337   0.424   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.680  -0.341   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.680  -0.341   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.023   0.424   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.017   0.424   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.353  -0.341   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.353  -0.341   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for #<Metabolite:0x0000560be21f7518>

COMPND    HMDB0001140
HETATM    1  C1  UNL     1      -3.695  -0.802  -0.309  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.762   0.304   0.109  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.339  -0.227   0.185  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.399   0.881   0.604  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.035   0.406   0.699  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.569  -0.118  -0.581  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.992  -0.571  -0.424  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.935   0.502  -0.046  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.546   1.647   0.033  1.00  0.00           O  
HETATM   10  H1  UNL     1      -3.811  -0.842  -1.424  1.00  0.00           H  
HETATM   11  H2  UNL     1      -4.724  -0.662   0.104  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.327  -1.808  -0.007  1.00  0.00           H  
HETATM   13  H4  UNL     1      -3.056   0.647   1.108  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.867   1.121  -0.631  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.080  -0.571  -0.825  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.339  -1.058   0.903  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.517   1.775  -0.025  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.696   1.173   1.643  1.00  0.00           H  
HETATM   19  H10 UNL     1       1.018  -0.436   1.438  1.00  0.00           H  
HETATM   20  H11 UNL     1       1.656   1.177   1.143  1.00  0.00           H  
HETATM   21  H12 UNL     1       0.907  -0.976  -0.891  1.00  0.00           H  
HETATM   22  H13 UNL     1       1.525   0.640  -1.399  1.00  0.00           H  
HETATM   23  H14 UNL     1       3.351  -1.102  -1.357  1.00  0.00           H  
HETATM   24  H15 UNL     1       3.081  -1.376   0.363  1.00  0.00           H  
HETATM   25  H16 UNL     1       4.999   0.278   0.169  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9    9   25
END
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SMILES for #<Metabolite:0x0000560be21f7518>

CCCCCCCC=O
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INCHI for #<Metabolite:0x0000560be21f7518>

InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3
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Synonyms
ValueSource
1-CaprylaldehydeChEBI
1-OctaldehydeChEBI
1-OctanalChEBI
1-OctylaldehydeChEBI
Aldehyde C-8ChEBI
C-8 AldehydeChEBI
CaprylaldehydChEBI
CaprylaldehydeChEBI
Caprylic aldehydeChEBI
KaprylaldehydChEBI
N-CaprylaldehydeChEBI
N-OctaldehydeChEBI
N-OctanalChEBI
N-Octyl aldehydeChEBI
N-OctylalChEBI
Octan-1-alChEBI
OctanaldehydeChEBI
Octanoic aldehydeChEBI
OctylaldehydChEBI
OctylaldehydeChEBI
OktanalChEBI
OktylaldehydChEBI
Aldehyde C8HMDB
Antifoam-LFHMDB
OctaldehydeHMDB
OctanalMeSH
Molecular FormulaC8H16O
Average Mass128.212
Monoisotopic Mass128.120115134
IUPAC Nameoctanal
Traditional Nameoctanal
CAS Registry Number124-13-0
SMILES
CCCCCCCC=O
InChI Identifier
InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3
InChI KeyNUJGJRNETVAIRJ-UHFFFAOYSA-N