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Showing metabocard for 3-Decanol (HMDB0031408)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:58 UTC
Update Date2023-02-21 17:20:30 UTC
HMDB IDHMDB0031408
Secondary Accession Numbers
  • HMDB31408
Metabolite Identification
Common Name3-Decanol
Description3-Decanol, also known as (3R)-3-decanol or 1-ethyl-1-octanol, 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. Based on a literature review a small amount of articles have been published on 3-Decanol.
Structure
Data?1677000030
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031408 (3-Decanol)


  Mrv1652306152018082D          

 11 10  0  0  0  0            999 V2000
 9985.8501 9986.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.1364 9985.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.5653 9985.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.4208 9986.0223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9987.2802 9986.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.7051 9985.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.4208 9986.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9987.9973 9985.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.9915 9986.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.7123 9986.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.4271 9985.6105    0.0000 C   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
  4  7  1  1  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
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3D MOL for HMDB0031408 (3-Decanol)

HMDB0031408
     RDKit          3D
3-Decanol
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.6239   -0.1021    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7318   -0.9925    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982   -0.2582   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218    0.2436    0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793    0.9889    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    0.1324   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980    1.0062   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7139    0.2430   -1.3600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7787    1.0805   -1.6208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2100   -0.9953   -0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8718   -0.7242    0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325    0.9511    0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6721   -0.5100    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161   -0.1043    2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007   -1.8252    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328   -1.3792   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669    0.5896   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8797   -0.9428   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    0.8982    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542   -0.6289    1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440    1.3504    1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899    1.8549   -0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365   -0.1547   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -0.7612    0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787    1.4930    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    1.8093   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2247   -0.0784   -2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    1.1340   -2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -1.7489   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747   -1.4544   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2249   -1.6998    1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157   -0.2839    1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8050   -0.1199    0.4879 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
  8 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  6
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
M  END
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3D SDF for HMDB0031408 (3-Decanol)


  Mrv1652306152018082D          

 11 10  0  0  0  0            999 V2000
 9985.8501 9986.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.1364 9985.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.5653 9985.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.4208 9986.0223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9987.2802 9986.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.7051 9985.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.4208 9986.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9987.9973 9985.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.9915 9986.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.7123 9986.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.4271 9985.6105    0.0000 C   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
  4  7  1  1  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031408

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC[C@H](O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C10H22O/c1-3-5-6-7-8-9-10(11)4-2/h10-11H,3-9H2,1-2H3/t10-/m1/s1

> <INCHI_KEY>
ICEQLCZWZXUUIJ-SNVBAGLBSA-N

> <FORMULA>
C10H22O

> <MOLECULAR_WEIGHT>
158.285

> <EXACT_MASS>
158.167065328

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
21.352042648321607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-decan-3-ol

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.5226940256666675

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.251219554624583

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3767165668072066

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
49.4817

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-decan-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031408 (3-Decanol)

HMDB0031408
     RDKit          3D
3-Decanol
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.6239   -0.1021    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7318   -0.9925    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982   -0.2582   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218    0.2436    0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793    0.9889    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    0.1324   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980    1.0062   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7139    0.2430   -1.3600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7787    1.0805   -1.6208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2100   -0.9953   -0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8718   -0.7242    0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325    0.9511    0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6721   -0.5100    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161   -0.1043    2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007   -1.8252    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328   -1.3792   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669    0.5896   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8797   -0.9428   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    0.8982    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542   -0.6289    1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440    1.3504    1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899    1.8549   -0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365   -0.1547   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -0.7612    0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787    1.4930    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    1.8093   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2247   -0.0784   -2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    1.1340   -2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107   -1.7489   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747   -1.4544   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2249   -1.6998    1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157   -0.2839    1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8050   -0.1199    0.4879 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
  8 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  6
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
M  END
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PDB for HMDB0031408 (3-Decanol)

HEADER    PROTEIN                                 15-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUN-20         0                                  
HETATM    1  C   UNK     0    8640.2548640.575   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8638.9218639.806   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8641.5898639.806   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8637.5858640.575   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8642.9238640.575   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8636.2498639.806   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8637.5858642.116   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    8644.2628639.806   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8634.9178640.575   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8645.5968640.575   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8646.9318639.806   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6    7                                                  
CONECT    5    3    8                                                       
CONECT    6    4    9                                                       
CONECT    7    4                                                            
CONECT    8    5   10                                                       
CONECT    9    6                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0031408 (3-Decanol)

COMPND    HMDB0031408
HETATM    1  C1  UNL     1       4.624  -0.102   1.067  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.732  -0.993   0.254  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.498  -0.258  -0.244  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.722   0.244   0.948  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.479   0.989   0.560  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.479   0.132  -0.237  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.698   1.006  -0.566  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.714   0.243  -1.360  1.00  0.00           C  
HETATM    9  O1  UNL     1      -3.779   1.081  -1.621  1.00  0.00           O  
HETATM   10  C9  UNL     1      -3.210  -0.995  -0.674  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.872  -0.724   0.647  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.633   0.951   0.700  1.00  0.00           H  
HETATM   13  H2  UNL     1       5.672  -0.510   1.027  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.316  -0.104   2.121  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.401  -1.825   0.893  1.00  0.00           H  
HETATM   16  H5  UNL     1       4.333  -1.379  -0.594  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.767   0.590  -0.905  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.880  -0.943  -0.859  1.00  0.00           H  
HETATM   19  H8  UNL     1       2.398   0.898   1.523  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.454  -0.629   1.599  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.044   1.350   1.455  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.790   1.855  -0.090  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.037  -0.155  -1.190  1.00  0.00           H  
HETATM   24  H13 UNL     1      -0.794  -0.761   0.298  1.00  0.00           H  
HETATM   25  H14 UNL     1      -2.079   1.493   0.330  1.00  0.00           H  
HETATM   26  H15 UNL     1      -1.299   1.809  -1.232  1.00  0.00           H  
HETATM   27  H16 UNL     1      -2.225  -0.078  -2.303  1.00  0.00           H  
HETATM   28  H17 UNL     1      -3.912   1.134  -2.590  1.00  0.00           H  
HETATM   29  H18 UNL     1      -2.411  -1.749  -0.548  1.00  0.00           H  
HETATM   30  H19 UNL     1      -3.975  -1.454  -1.335  1.00  0.00           H  
HETATM   31  H20 UNL     1      -4.225  -1.700   1.043  1.00  0.00           H  
HETATM   32  H21 UNL     1      -3.216  -0.284   1.396  1.00  0.00           H  
HETATM   33  H22 UNL     1      -4.805  -0.120   0.488  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   10   27
CONECT    9   28
CONECT   10   11   29   30
CONECT   11   31   32   33
END
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SMILES for HMDB0031408 (3-Decanol)

CCCCCCC[C@H](O)CC
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INCHI for HMDB0031408 (3-Decanol)

InChI=1S/C10H22O/c1-3-5-6-7-8-9-10(11)4-2/h10-11H,3-9H2,1-2H3/t10-/m1/s1
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Synonyms
ValueSource
(3R)-3-DecanolHMDB
(R)-3-DecanolHMDB
1-Ethyl-1-octanolHMDB
3-HydroxydecaneHMDB
3-DecanolHMDB
Chemical FormulaC10H22O
Average Molecular Weight158.285
Monoisotopic Molecular Weight158.167065328
IUPAC Name(3R)-decan-3-ol
Traditional Name(3R)-decan-3-ol
CAS Registry Number138256-81-2
SMILES
CCCCCCC[C@H](O)CC
InChI Identifier
InChI=1S/C10H22O/c1-3-5-6-7-8-9-10(11)4-2/h10-11H,3-9H2,1-2H3/t10-/m1/s1
InChI KeyICEQLCZWZXUUIJ-SNVBAGLBSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-7.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP4.11ALOGPS
logP3.52ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)18.25ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.48 m³·mol⁻¹ChemAxon
Polarizability21.35 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
DeepCCS[M+H]+143.7230932474
DeepCCS[M-H]-139.91530932474
DeepCCS[M-2H]-177.72730932474
DeepCCS[M+Na]+153.1130932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.5 minutes32390414
Predicted by Siyang on May 30, 202216.0535 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.61 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid28.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2195.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid508.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid187.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid289.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid371.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid722.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid661.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)90.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1395.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid440.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1524.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid467.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid385.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate439.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA454.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-DecanolCCCCCCC[C@H](O)CC1609.4Standard polar33892256
3-DecanolCCCCCCC[C@H](O)CC1205.8Standard non polar33892256
3-DecanolCCCCCCC[C@H](O)CC1211.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Decanol,1TMS,isomer #1CCCCCCC[C@@H](CC)O[Si](C)(C)C1292.5Semi standard non polar33892256
3-Decanol,1TBDMS,isomer #1CCCCCCC[C@@H](CC)O[Si](C)(C)C(C)(C)C1498.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3-Decanol EI-B (Non-derivatized)splash10-0a4i-9000000000-3b5fbb368c5a3ae8d6572020-06-15HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Decanol EI-B (Non-derivatized)splash10-0a4i-9000000000-3b5fbb368c5a3ae8d6572020-06-15HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Decanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decanol 10V, Negative-QTOFsplash10-0a4i-0900000000-bd409bb26135f37b4c812021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decanol 20V, Negative-QTOFsplash10-0a4i-3900000000-99c22ab1b529315ae6b02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decanol 40V, Negative-QTOFsplash10-0a4i-9000000000-78165bb939dbd7f7beca2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decanol 10V, Positive-QTOFsplash10-0abi-9100000000-d4587f2759ab9902b7902021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decanol 20V, Positive-QTOFsplash10-0abc-9000000000-8f70bf93119cdecf5d4d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Decanol 40V, Positive-QTOFsplash10-052f-9000000000-9e00d7f49557b29d70b32021-09-25Wishart 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+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
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003482
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1-Decanol
METLIN IDNot Available
PubChem Compound12400812
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. 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. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.