Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-05-22 14:17:51 UTC

Update Date

2022-03-07 02:49:15 UTC

HMDB ID

HMDB0002384

Secondary Accession Numbers

HMDB02384

Metabolite Identification

Common Name

Stearaldehyde

Description

Stearaldehyde or octadecanal is a normal long chain fatty aldehyde that can be found in total lipid extracts of muscle tissue. Stearaldehyde can also be found in the plasma of patients with Sjogren-Larsson syndrome. Sjogren-Larsson syndrome (SLS) is an autosomal recessively inherited neurocutaneous disorder caused by a deficiency of the microsomal enzyme fatty aldehyde dehydrogenase (FALDH). (PMID 14564703 , 11408337 ). Octadecanal is often used as the substrate of choice to test FALDH activity in patients suspected of having Sjogren-Larsson syndrome.

Structure

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

HMDB0002384
     RDKit          3D
Stearaldehyde
 55 54  0  0  0  0  0  0  0  0999 V2000
    7.1836    1.9668   -1.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6937    2.0660   -1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0086    0.7323   -1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356    0.9367   -1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7278   -0.3070   -1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -1.4532   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273   -1.1489    1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286   -0.8196    1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418   -1.9216    1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391   -1.5510    1.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869   -0.3470    0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6684    0.0015    1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802   -1.0858    1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0395   -0.7042    1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6274    0.5112    1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8801    0.6528   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7610    0.6780   -1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2875    0.8675   -2.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4426    0.9024   -3.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4031    1.2778   -2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6716    1.6339   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5574    2.9583   -1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3084    2.8602   -1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5432    2.4069   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4578   -0.0228   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774    0.4889   -2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905    1.3763   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825    1.6955   -1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782   -0.0788   -1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855   -0.6178   -2.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937   -2.3155   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1775   -1.7853   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857   -0.3337    1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628   -2.0628    1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -0.6014    2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373    0.1282    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198   -2.2515    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520   -2.8085    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3907   -2.4462    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436   -1.4567    2.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394    0.5312    1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2894   -0.5420   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690    0.9414    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774    0.2575    2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051   -1.5055    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3391   -2.0078    1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0845   -0.6382    2.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7284   -1.6120    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9446    1.3759    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6056    0.7053    1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4912    1.6173   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6431   -0.1357   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1346    1.6140   -1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624   -0.1452   -1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3357    0.9586   -2.9731 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
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
M  END


  Mrv0541 02231219312D          

 19 18  0  0  0  0            999 V2000
   22.8663  -12.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2967  -11.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5822  -11.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0112  -11.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8677  -11.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7257  -11.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1532  -11.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4401  -11.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4388  -11.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1547  -11.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7242  -11.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8691  -11.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0098  -11.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5836  -11.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2953  -11.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2981  -11.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5808  -11.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0126  -11.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8663  -11.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  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  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002384

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h18H,2-17H2,1H3

> <INCHI_KEY>
FWWQKRXKHIRPJY-UHFFFAOYSA-N

> <FORMULA>
C18H36O

> <MOLECULAR_WEIGHT>
268.4778

> <EXACT_MASS>
268.276615774

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
37.6525245745386

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octadecanal

> <ALOGPS_LOGP>
8.39

> <JCHEM_LOGP>
6.987103855333334

> <ALOGPS_LOGS>
-7.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.55551402037299

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944305999531455

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
85.36019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octadecanal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002384
     RDKit          3D
Stearaldehyde
 55 54  0  0  0  0  0  0  0  0999 V2000
    7.1836    1.9668   -1.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6937    2.0660   -1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0086    0.7323   -1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356    0.9367   -1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7278   -0.3070   -1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -1.4532   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273   -1.1489    1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286   -0.8196    1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418   -1.9216    1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391   -1.5510    1.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869   -0.3470    0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6684    0.0015    1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802   -1.0858    1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0395   -0.7042    1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6274    0.5112    1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8801    0.6528   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7610    0.6780   -1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2875    0.8675   -2.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4426    0.9024   -3.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4031    1.2778   -2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6716    1.6339   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5574    2.9583   -1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3084    2.8602   -1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5432    2.4069   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4578   -0.0228   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774    0.4889   -2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905    1.3763   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825    1.6955   -1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782   -0.0788   -1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855   -0.6178   -2.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937   -2.3155   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1775   -1.7853   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857   -0.3337    1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628   -2.0628    1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -0.6014    2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373    0.1282    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198   -2.2515    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520   -2.8085    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3907   -2.4462    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436   -1.4567    2.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394    0.5312    1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2894   -0.5420   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690    0.9414    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774    0.2575    2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051   -1.5055    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3391   -2.0078    1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0845   -0.6382    2.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7284   -1.6120    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9446    1.3759    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6056    0.7053    1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4912    1.6173   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6431   -0.1357   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1346    1.6140   -1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624   -0.1452   -1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3357    0.9586   -2.9731 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
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      42.684 -23.292   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      54.687 -20.982   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      53.353 -21.752   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      56.021 -21.752   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      52.020 -20.982   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      57.355 -20.982   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      50.686 -21.752   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      58.688 -21.752   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      49.352 -20.982   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      60.022 -20.982   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      48.019 -21.752   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      61.356 -21.752   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      46.685 -20.982   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      62.689 -20.982   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      45.351 -21.752   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      64.023 -21.752   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      44.017 -20.982   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      65.357 -20.982   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      42.684 -21.752   0.000  0.00  0.00           C+0
CONECT    1   19                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16                                                            
CONECT   19    1   17                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0002384
HETATM    1  C1  UNL     1       7.184   1.967  -1.311  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.694   2.066  -1.067  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.009   0.732  -1.335  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.536   0.937  -1.065  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.728  -0.307  -1.289  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.152  -1.453  -0.410  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.027  -1.149   1.052  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.629  -0.820   1.457  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.642  -1.922   1.199  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.739  -1.551   1.623  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.287  -0.347   0.923  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.668   0.002   1.365  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.680  -1.086   1.129  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.039  -0.704   1.574  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.627   0.511   1.014  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.880   0.653  -0.422  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.761   0.678  -1.385  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.288   0.868  -2.806  1.00  0.00           C  
HETATM   19  O1  UNL     1      -4.443   0.902  -3.679  1.00  0.00           O  
HETATM   20  H1  UNL     1       7.403   1.278  -2.160  1.00  0.00           H  
HETATM   21  H2  UNL     1       7.672   1.634  -0.385  1.00  0.00           H  
HETATM   22  H3  UNL     1       7.557   2.958  -1.582  1.00  0.00           H  
HETATM   23  H4  UNL     1       5.308   2.860  -1.735  1.00  0.00           H  
HETATM   24  H5  UNL     1       5.543   2.407  -0.025  1.00  0.00           H  
HETATM   25  H6  UNL     1       5.458  -0.023  -0.674  1.00  0.00           H  
HETATM   26  H7  UNL     1       5.177   0.489  -2.397  1.00  0.00           H  
HETATM   27  H8  UNL     1       3.391   1.376  -0.058  1.00  0.00           H  
HETATM   28  H9  UNL     1       3.183   1.696  -1.794  1.00  0.00           H  
HETATM   29  H10 UNL     1       1.678  -0.079  -1.078  1.00  0.00           H  
HETATM   30  H11 UNL     1       2.886  -0.618  -2.343  1.00  0.00           H  
HETATM   31  H12 UNL     1       2.494  -2.316  -0.638  1.00  0.00           H  
HETATM   32  H13 UNL     1       4.177  -1.785  -0.686  1.00  0.00           H  
HETATM   33  H14 UNL     1       3.686  -0.334   1.393  1.00  0.00           H  
HETATM   34  H15 UNL     1       3.363  -2.063   1.602  1.00  0.00           H  
HETATM   35  H16 UNL     1       1.613  -0.601   2.545  1.00  0.00           H  
HETATM   36  H17 UNL     1       1.337   0.128   0.955  1.00  0.00           H  
HETATM   37  H18 UNL     1       0.620  -2.251   0.141  1.00  0.00           H  
HETATM   38  H19 UNL     1       0.952  -2.808   1.792  1.00  0.00           H  
HETATM   39  H20 UNL     1      -1.391  -2.446   1.407  1.00  0.00           H  
HETATM   40  H21 UNL     1      -0.744  -1.457   2.731  1.00  0.00           H  
HETATM   41  H22 UNL     1      -0.639   0.531   1.195  1.00  0.00           H  
HETATM   42  H23 UNL     1      -1.289  -0.542  -0.154  1.00  0.00           H  
HETATM   43  H24 UNL     1      -2.969   0.941   0.862  1.00  0.00           H  
HETATM   44  H25 UNL     1      -2.677   0.257   2.467  1.00  0.00           H  
HETATM   45  H26 UNL     1      -3.605  -1.505   0.136  1.00  0.00           H  
HETATM   46  H27 UNL     1      -3.339  -2.008   1.781  1.00  0.00           H  
HETATM   47  H28 UNL     1      -5.085  -0.638   2.715  1.00  0.00           H  
HETATM   48  H29 UNL     1      -5.728  -1.612   1.401  1.00  0.00           H  
HETATM   49  H30 UNL     1      -4.945   1.376   1.379  1.00  0.00           H  
HETATM   50  H31 UNL     1      -6.606   0.705   1.601  1.00  0.00           H  
HETATM   51  H32 UNL     1      -6.491   1.617  -0.575  1.00  0.00           H  
HETATM   52  H33 UNL     1      -6.643  -0.136  -0.765  1.00  0.00           H  
HETATM   53  H34 UNL     1      -4.135   1.614  -1.245  1.00  0.00           H  
HETATM   54  H35 UNL     1      -4.062  -0.145  -1.400  1.00  0.00           H  
HETATM   55  H36 UNL     1      -6.336   0.959  -2.973  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   43   44
CONECT   13   14   45   46
CONECT   14   15   47   48
CONECT   15   16   49   50
CONECT   16   17   51   52
CONECT   17   18   53   54
CONECT   18   19   19   55
END

HMDB0002384
     RDKit          3D
Stearaldehyde
 55 54  0  0  0  0  0  0  0  0999 V2000
    7.1836    1.9668   -1.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6937    2.0660   -1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0086    0.7323   -1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356    0.9367   -1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7278   -0.3070   -1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -1.4532   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273   -1.1489    1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286   -0.8196    1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418   -1.9216    1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391   -1.5510    1.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869   -0.3470    0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6684    0.0015    1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802   -1.0858    1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0395   -0.7042    1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6274    0.5112    1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8801    0.6528   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7610    0.6780   -1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2875    0.8675   -2.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4426    0.9024   -3.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4031    1.2778   -2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6716    1.6339   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5574    2.9583   -1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3084    2.8602   -1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5432    2.4069   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4578   -0.0228   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774    0.4889   -2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905    1.3763   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825    1.6955   -1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782   -0.0788   -1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855   -0.6178   -2.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937   -2.3155   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1775   -1.7853   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857   -0.3337    1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628   -2.0628    1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -0.6014    2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373    0.1282    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198   -2.2515    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520   -2.8085    1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3907   -2.4462    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436   -1.4567    2.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394    0.5312    1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2894   -0.5420   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690    0.9414    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774    0.2575    2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051   -1.5055    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3391   -2.0078    1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0845   -0.6382    2.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7284   -1.6120    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9446    1.3759    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6056    0.7053    1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4912    1.6173   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6431   -0.1357   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1346    1.6140   -1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624   -0.1452   -1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3357    0.9586   -2.9731 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
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Octadecanal	HMDB
N-Octadecanal	HMDB
Octadecanal	HMDB
Octadecyl aldehyde	HMDB
Stearyl aldehyde	HMDB

Chemical Formula

C₁₈H₃₆O

Average Molecular Weight

268.4778

Monoisotopic Molecular Weight

268.276615774

IUPAC Name

octadecanal

Traditional Name

octadecanal

CAS Registry Number

638-66-4

SMILES

CCCCCCCCCCCCCCCCCC=O

InChI Identifier

InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h18H,2-17H2,1H3

InChI Key

FWWQKRXKHIRPJY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty aldehydes

Direct Parent

Fatty aldehydes

Alternative Parents

Substituents

Fatty aldehyde
Alpha-hydrogen aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alpha-CH2-containing aldehyde (CHEBI:17034 )
Fatty aldehydes (C01838 )
Fatty aldehydes (LMFA06000098 )
a small molecule (CPD-55 )

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Feces (PMID: 21494609)
Urine (HMDB: HMDB0002384)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0002384)

Source

Endogenous

Endogenous (HMDB: HMDB0002384)

Animal

Animal (HMDB: HMDB0002384)

Exogenous

Food

Food (HMDB: HMDB0002384)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Fruit

Berry

Evergreen blackberry (FooDB: FOOD00901)
Blackberry (FooDB: FOOD00906)

Exogenous (HMDB: HMDB0002384)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0002384)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0002384)

Lipid metabolism pathway (HMDB: HMDB0002384)

Cellular process

Cell signaling (HMDB: HMDB0002384)

Biochemical process

Lipid transport (HMDB: HMDB0002384)

Role

Biological role

Energy source (HMDB: HMDB0002384)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0002384)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	38.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Boiling Point	320.00 to 322.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.005 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	8.046 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.2e-05 g/L	ALOGPS
logP	8.39	ALOGPS
logP	6.99	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	15.56	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	16	ChemAxon
Refractivity	85.36 m³·mol⁻¹	ChemAxon
Polarizability	37.65 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	172.379	31661259
DarkChem	[M-H]-	172.214	31661259
DeepCCS	[M+H]+	172.114	30932474
DeepCCS	[M-H]-	168.094	30932474
DeepCCS	[M-2H]-	205.671	30932474
DeepCCS	[M+Na]+	181.334	30932474
AllCCS	[M+H]+	179.0	32859911
AllCCS	[M+H-H2O]+	175.9	32859911
AllCCS	[M+NH4]+	181.8	32859911
AllCCS	[M+Na]+	182.6	32859911
AllCCS	[M-H]-	176.5	32859911
AllCCS	[M+Na-2H]-	177.8	32859911
AllCCS	[M+HCOO]-	179.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	11.13 minutes	32390414
Predicted by Siyang on May 30, 2022	27.959 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.78 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3268.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	913.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	336.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	535.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	611.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1178.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1201.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	117.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2560.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	704.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2218.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	962.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	622.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	948.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	778.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.6 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Stearaldehyde,1TMS,isomer #1	CCCCCCCCCCCCCCCCC=CO[Si](C)(C)C	2218.1	Semi standard non polar	33892256
Stearaldehyde,1TMS,isomer #1	CCCCCCCCCCCCCCCCC=CO[Si](C)(C)C	2149.0	Standard non polar	33892256
Stearaldehyde,1TMS,isomer #1	CCCCCCCCCCCCCCCCC=CO[Si](C)(C)C	2189.0	Standard polar	33892256
Stearaldehyde,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCC=CO[Si](C)(C)C(C)(C)C	2438.7	Semi standard non polar	33892256
Stearaldehyde,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCC=CO[Si](C)(C)C(C)(C)C	2324.5	Standard non polar	33892256
Stearaldehyde,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCC=CO[Si](C)(C)C(C)(C)C	2305.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Stearaldehyde GC-MS (Non-derivatized) - 70eV, Positive	splash10-004s-7920000000-eb77cea6ff1e2f9e61d8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stearaldehyde GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stearaldehyde GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearaldehyde 10V, Positive-QTOF	splash10-014i-0090000000-30cb04aa807a84734800	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearaldehyde 20V, Positive-QTOF	splash10-014i-7590000000-6c6b80daaa3bc9199118	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearaldehyde 40V, Positive-QTOF	splash10-052f-9630000000-3fafc3f8eb8a81ab4af6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearaldehyde 10V, Negative-QTOF	splash10-014i-0090000000-ac08a0577c1a4bcdf9fa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearaldehyde 20V, Negative-QTOF	splash10-014i-1090000000-732200f51dde19b2d096	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearaldehyde 40V, Negative-QTOF	splash10-0006-9120000000-e69838e719f741422126	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearaldehyde 10V, Positive-QTOF	splash10-014i-4190000000-b83032ede5096c39cb40	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearaldehyde 20V, Positive-QTOF	splash10-0aor-9320000000-a709a5ea2f32a3eee6ef	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearaldehyde 40V, Positive-QTOF	splash10-0a4l-9000000000-b6fda74f9776755394d8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearaldehyde 10V, Negative-QTOF	splash10-014i-0090000000-f8d52a37bd931625f189	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearaldehyde 20V, Negative-QTOF	splash10-014i-0090000000-d619cf7178e25dd8c5a2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stearaldehyde 40V, Negative-QTOF	splash10-05mo-9460000000-cbe221841a0214192827	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	21494609	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12533

PDB ID

Not Available

ChEBI ID

17034

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1419411

References

Synthesis Reference

Journal of the Chemical Society [Section] C: Organic (1968), (12), 1412-19.

Material Safety Data Sheet (MSDS)

Not Available

General References

Gilbertson JR, Ferrell WJ, Gelman RA: Isolation and analysis of free fatty aldehydes from rat, dog, and bovine heart muscle. J Lipid Res. 1967 Jan;8(1):38-45. [PubMed:14564703 ]
Willemsen MA, IJlst L, Steijlen PM, Rotteveel JJ, de Jong JG, van Domburg PH, Mayatepek E, Gabreels FJ, Wanders RJ: Clinical, biochemical and molecular genetic characteristics of 19 patients with the Sjogren-Larsson syndrome. Brain. 2001 Jul;124(Pt 7):1426-37. [PubMed:11408337 ]

Showing metabocard for Stearaldehyde (HMDB0002384)

MOL for HMDB0002384 (Stearaldehyde)

3D MOL for HMDB0002384 (Stearaldehyde)

3D SDF for HMDB0002384 (Stearaldehyde)

3D-SDF for HMDB0002384 (Stearaldehyde)

PDB for HMDB0002384 (Stearaldehyde)

3D PDB for HMDB0002384 (Stearaldehyde)

SMILES for HMDB0002384 (Stearaldehyde)

INCHI for HMDB0002384 (Stearaldehyde)

Structure for HMDB0002384 (Stearaldehyde)

3D Structure for HMDB0002384 (Stearaldehyde)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra