MiMeDB: Showing metabocard for decan-1-ol (MMDBc0033147)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:36:38 UTC

Update Date

2024-04-30 20:01:27 UTC

Metabolite ID

MMDBc0033147

Metabolite Identification

Common Name

decan-1-ol

Description

1-Decanol, or decyl alcohol, is a straight chain fatty alcohol with ten carbon atoms and the molecular formula CH3(CH2)9OH. It is a colorless viscous liquid that is insoluble in water. 1-Decanol has a strong odour. Decanol is used in the manufacture of plasticizers, lubricants, surfactants and solvents. Decanol causes a high irritability to skin and eyes, when splashed into the eyes it can cause permanent damage. Also inhalation and ingestion can be harmful, it can also function as a narcotic. It is also harmful to the environment.

Structure

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

HMDB0011624
     RDKit          3D
Decyl alcohol
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.5118    0.1394    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    0.7368   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689    1.0032    0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6682   -0.2497    1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   -1.2792    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0870   -0.8012   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1416   -0.4124    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437    0.0629   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504    0.4432    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5419    0.9169   -0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8218   -0.1548   -1.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691    0.3408   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4194   -0.9835    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971    0.5341    1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610    0.0883   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    1.7098   -0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    1.7749    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475    1.4092   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653   -0.7105    1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048    0.0224    1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116   -2.2092    0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840   -1.5267   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467    0.0312   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -1.6269   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783    0.4668    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412   -1.2443    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043   -0.7511   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907    0.9355   -1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281    1.2744    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8059   -0.4183    0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1892    1.8080   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4421    1.1887   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7860   -0.9692   -1.1113 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  1  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
 10 32  1  0
 11 33  1  0
M  END

HMDB0011624
     RDKit          3D
Decyl alcohol
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.5118    0.1394    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    0.7368   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689    1.0032    0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6682   -0.2497    1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   -1.2792    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0870   -0.8012   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1416   -0.4124    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437    0.0629   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504    0.4432    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5419    0.9169   -0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8218   -0.1548   -1.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691    0.3408   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4194   -0.9835    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971    0.5341    1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610    0.0883   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    1.7098   -0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    1.7749    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475    1.4092   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653   -0.7105    1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048    0.0224    1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116   -2.2092    0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840   -1.5267   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467    0.0312   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -1.6269   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783    0.4668    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412   -1.2443    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043   -0.7511   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907    0.9355   -1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281    1.2744    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8059   -0.4183    0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1892    1.8080   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4421    1.1887   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7860   -0.9692   -1.1113 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  1  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
 10 32  1  0
 11 33  1  0
M  END

COMPND    HMDB0011624
HETATM    1  C1  UNL     1       4.512   0.139   0.448  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.332   0.737  -0.293  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.169   1.003   0.621  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.668  -0.250   1.290  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.204  -1.279   0.298  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.087  -0.801  -0.570  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.142  -0.412   0.226  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.244   0.063  -0.693  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.450   0.443   0.109  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.542   0.917  -0.840  1.00  0.00           C  
HETATM   11  O1  UNL     1      -4.822  -0.155  -1.697  1.00  0.00           O  
HETATM   12  H1  UNL     1       5.469   0.341  -0.075  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.419  -0.983   0.528  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.597   0.534   1.475  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.061   0.088  -1.151  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.663   1.710  -0.712  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.450   1.775   1.349  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.348   1.409  -0.001  1.00  0.00           H  
HETATM   19  H8  UNL     1       2.465  -0.710   1.922  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.805   0.022   1.925  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.912  -2.209   0.832  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.084  -1.527  -0.339  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.447   0.031  -1.205  1.00  0.00           H  
HETATM   24  H13 UNL     1      -0.226  -1.627  -1.241  1.00  0.00           H  
HETATM   25  H14 UNL     1      -0.878   0.467   0.870  1.00  0.00           H  
HETATM   26  H15 UNL     1      -1.541  -1.244   0.814  1.00  0.00           H  
HETATM   27  H16 UNL     1      -2.504  -0.751  -1.395  1.00  0.00           H  
HETATM   28  H17 UNL     1      -1.891   0.936  -1.276  1.00  0.00           H  
HETATM   29  H18 UNL     1      -3.228   1.274   0.798  1.00  0.00           H  
HETATM   30  H19 UNL     1      -3.806  -0.418   0.700  1.00  0.00           H  
HETATM   31  H20 UNL     1      -4.189   1.808  -1.387  1.00  0.00           H  
HETATM   32  H21 UNL     1      -5.442   1.189  -0.221  1.00  0.00           H  
HETATM   33  H22 UNL     1      -4.786  -0.969  -1.111  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   31   32
CONECT   11   33
END

HMDB0011624
     RDKit          3D
Decyl alcohol
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.5118    0.1394    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    0.7368   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689    1.0032    0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6682   -0.2497    1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   -1.2792    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0870   -0.8012   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1416   -0.4124    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437    0.0629   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504    0.4432    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5419    0.9169   -0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8218   -0.1548   -1.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691    0.3408   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4194   -0.9835    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971    0.5341    1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610    0.0883   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    1.7098   -0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    1.7749    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475    1.4092   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653   -0.7105    1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048    0.0224    1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116   -2.2092    0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840   -1.5267   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467    0.0312   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -1.6269   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783    0.4668    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412   -1.2443    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043   -0.7511   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907    0.9355   -1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281    1.2744    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8059   -0.4183    0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1892    1.8080   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4421    1.1887   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7860   -0.9692   -1.1113 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  1  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
 10 32  1  0
 11 33  1  0
M  END

Synonyms

Value	Source
1-Decanol	ChEBI
Capric alcohol	ChEBI
Caprinic alcohol	ChEBI
N-Decan-1-ol	ChEBI
N-Decanol	ChEBI
N-Decyl alcohol	ChEBI
Nonylcarbinol	ChEBI
1-Decanol (acd/name 4.0)	HMDB
Agent 504	HMDB
Alcohol C-10	HMDB
Alcohol C10	HMDB
Alfol 10	HMDB
Antak	HMDB
Decan-1-ol	HMDB
Decanol	HMDB
Decanol-(1)	HMDB
Decyl N- alcohol	HMDB
Decylic alcohol	HMDB
Epal 10	HMDB
Lorol C10	HMDB
N-Decatyl alcohol	HMDB
Nonyl acarbinol	HMDB
Panorama	HMDB
Paranol	HMDB
Primary decyl alcohol	HMDB
Royaltac	HMDB
Royaltac m-2	HMDB
Royaltac-85	HMDB
N-Decyl alcohol, titanium salt	HMDB
N-Decyl alcohol, sodium salt	HMDB
N-Decyl alcohol, aluminum salt	HMDB
N-Decyl alcohol, magnesium salt	HMDB
Decyl alcohol	ChEBI

Molecular Formula

C₁₀H₂₂O

Average Mass

158.2811

Monoisotopic Mass

158.167065326

IUPAC Name

decan-1-ol

Traditional Name

decanol

CAS Registry Number

112-30-1

SMILES

CCCCCCCCCCO

InChI Identifier

InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3

InChI Key

MWKFXSUHUHTGQN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty alcohol (CHEBI:28903 )
Fatty alcohols (C01633 )
Pesticides (C01633 )
Fatty alcohols (LMFA05000062 )

Functional Ontology

Not Available

Physical Properties

State

Liquid

Predicted Properties

Property	Value	Source
Water Solubility	0.049 g/L	ALOGPS
logP	4.24	ALOGPS
logP	3.47	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	49.74 m³·mol⁻¹	ChemAxon
Polarizability	21.63 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

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-014i-9550000000-f65b23bed3c7332ceee0	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-977ade63abeaf44185e1	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0006-4900000000-330dbcd21a1b1614fd5c	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-9be0ff3e4ab1ad4e0e73	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-c952708ac925d4cc26ee	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-014i-9550000000-f65b23bed3c7332ceee0	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-9300000000-4f25974761a05f07fb5b	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9300000000-a0ff161ecca9705cccf8	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-014i-0900000000-22d5c1bf7e2f98f12a5d	2012-07-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-066r-1900000000-2a2cfd23706a05662734	2012-07-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0aor-1900000000-b5a1bff81d20fca506fa	2012-07-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positive	splash10-0a4l-9000000000-94ae00dedd4b2c0e1470	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - CI-B (HITACHI M-80) , Positive	splash10-0006-4900000000-46512c8da212f02c4520	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	splash10-0a4l-9000000000-30ef9f97c51d859228de	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive	splash10-0a4l-9000000000-809358e8e81b71b6637c	2012-08-31	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052f-0900000000-1d90a5292f22c4b6647f	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-5900000000-87aff9ba820066d5eecd	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-bfa5e6b3603e54d852e6	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-8715d4ce9ae4d38e61fa	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1900000000-525584847451aad5b720	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002p-9500000000-716f14aed4e58223fa3a	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0abc-9100000000-2f897fafba3e3f2158d0	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0abc-9000000000-38aa5bf5b02583ded1cf	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-d43ed4e45d2bc52056c5	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-bd409bb26135f37b4c81	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-d4baf00602259714506d	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9200000000-ad40a15e127bab4769cb	2021-09-23	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a5c-9000000000-272f50a180ec299d0ec7	2015-03-01	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		2015-03-01	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		2015-03-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

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
MMDBp0193097	Alkyldihydroxyacetonephosphate synthase, peroxisomal	Unknown	O00116	Homo sapiens
MMDBp0194068	Fatty acyl-CoA reductase 1	Enzyme	Q8WVX9	Homo sapiens
MMDBp0194069	Fatty acyl-CoA reductase 2	Enzyme	Q96K12	Homo sapiens
MMDBp0194074	Acyl-CoA wax alcohol acyltransferase 1	Enzyme	Q58HT5	Homo sapiens
MMDBp0194075	Acyl-CoA wax alcohol acyltransferase 2	Enzyme	Q6E213	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0015986	decan-1-ol	CoA	Phthiocerol/phthiodiolone dimycocerosyl transferase	Diesterification	RHEA	34755880
MMDBr0015987	decan-1-ol	CoA	Phthiocerol/phthiodiolone dimycocerosyl transferase	Diesterification	RHEA	34755880
MMDBr0017821	decan-1-ol	Decanal	Long-chain alcohol oxidase	Oxidation	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

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

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Plant	Pericarp	Citrus limon	FooDB	31437929
Plant	Root	Arctium lappa	FooDB	31437929
Plant	Plant	Prunus cerasus	FooDB	31437929
Plant	Seed	Carum carvi	FooDB	31437929
Plant	Rhizome	Zingiber officinale	FooDB	31437929
Plant	Essential oil	Coriandrum sativum	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	17314143

External Links

HMDB ID

HMDB0011624

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

1-Decanol

METLIN ID

Not Available

PubChem Compound

8174

PDB ID

DE1

ChEBI ID

28903

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for decan-1-ol (MMDBc0033147)

MOL for #<Metabolite:0x00007fa4ee0bba68>

3D MOL for #<Metabolite:0x00007fa4ee0bba68>

3D SDF for #<Metabolite:0x00007fa4ee0bba68>

3D-SDF for #<Metabolite:0x00007fa4ee0bba68>

PDB for #<Metabolite:0x00007fa4ee0bba68>

3D PDB for #<Metabolite:0x00007fa4ee0bba68>

SMILES for #<Metabolite:0x00007fa4ee0bba68>

INCHI for #<Metabolite:0x00007fa4ee0bba68>

Structure for #<Metabolite:0x00007fa4ee0bba68>

3D Structure for #<Metabolite:0x00007fa4ee0bba68>