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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (5) Show 5 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2009-01-29 15:55:51 UTC

Update Date

2022-03-07 02:51:12 UTC

HMDB ID

HMDB0011619

Secondary Accession Numbers

HMDB11619

Metabolite Identification

Common Name

Arachidyl alcohol

Description

Arachidyl alcohol, also known as 1-eicosanol or eicosyl alcohol, belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Thus, arachidyl alcohol is considered to be a fatty alcohol lipid molecule. Arachidyl alcohol is a very hydrophobic molecule, practically insoluble in water and relatively neutral.

Structure

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

HMDB0011619
     RDKit          3D
Arachidyl alcohol
 63 62  0  0  0  0  0  0  0  0999 V2000
    7.3186    1.4078   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137    0.1026   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1429   -1.0171   -0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024   -0.7672    1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   -1.8710    1.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7741   -2.0533    1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6886   -1.0810    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047    0.2517    0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592    0.9914    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295    0.2979   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245    1.0983    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915    0.3666   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484    1.1595   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5260    0.4908   -1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7935    1.3021   -0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9616    0.6538   -1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3032   -0.7015   -1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6592   -0.8325    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8311   -0.0563    0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1339   -0.3603    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1607   -0.1409   -1.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6444    2.1841   -1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5401    1.7787    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2182    1.3151   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2402   -0.1332   -1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9788    0.0344   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1610   -1.0283   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6176   -1.9892   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9584   -0.8313    1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5430    0.2551    1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6708   -2.8220    1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291   -1.8896    2.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3069   -3.0227    1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851   -2.4442    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2082   -0.9995    2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292   -1.5975    0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5156    0.9665    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0121    0.2503   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282    1.1189    1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    2.0153    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940   -0.6900    0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4926    0.1070   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882    2.0804   -0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017    1.2697    1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542   -0.6262   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399    0.3015   -1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809    1.2293    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262    2.2146   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6172   -0.5198   -0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2860    0.3751   -2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9250    1.4641    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6084    2.2722   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6872    0.5556   -2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8559    1.3087   -1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4289   -1.3966   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1156   -1.1273   -1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8112   -0.6470    1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9084   -1.9237    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6868    1.0415    0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9617   -0.3069    1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5317   -1.3660    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8849    0.3588    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3070    0.8394   -1.3729 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  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
M  END


  Mrv1652305271900032D          

 21 20  0  0  0  0            999 V2000
   17.8498   -8.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1353   -9.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4208   -8.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2748   -9.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893   -8.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7064   -9.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1327   -9.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8472   -8.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8485   -9.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9919   -8.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7038   -9.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4182   -8.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2774   -9.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906   -9.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7050   -8.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4195   -9.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1340   -8.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5617   -9.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2761   -8.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5629   -8.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603   -8.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  3  1  0  0  0  0
  5  4  1  0  0  0  0
 21  4  1  0  0  0  0
 11  5  1  0  0  0  0
 10  6  1  0  0  0  0
  8  7  1  0  0  0  0
 12  7  1  0  0  0  0
 18  8  1  0  0  0  0
 20  9  1  0  0  0  0
 17  9  1  0  0  0  0
 13 10  1  0  0  0  0
 12 11  1  0  0  0  0
 20 13  1  0  0  0  0
 15 14  1  0  0  0  0
 19 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011619

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C20H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h21H,2-20H2,1H3

> <INCHI_KEY>
BTFJIXJJCSYFAL-UHFFFAOYSA-N

> <FORMULA>
C20H42O

> <MOLECULAR_WEIGHT>
298.5469

> <EXACT_MASS>
298.323565966

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
42.9447564330946

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
icosan-1-ol

> <ALOGPS_LOGP>
8.90

> <JCHEM_LOGP>
7.918420586

> <ALOGPS_LOGS>
-7.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096606376

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
95.75089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arachidyl alcohol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011619
     RDKit          3D
Arachidyl alcohol
 63 62  0  0  0  0  0  0  0  0999 V2000
    7.3186    1.4078   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137    0.1026   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1429   -1.0171   -0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024   -0.7672    1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   -1.8710    1.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7741   -2.0533    1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6886   -1.0810    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047    0.2517    0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592    0.9914    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295    0.2979   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245    1.0983    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915    0.3666   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484    1.1595   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5260    0.4908   -1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7935    1.3021   -0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9616    0.6538   -1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3032   -0.7015   -1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6592   -0.8325    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8311   -0.0563    0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1339   -0.3603    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1607   -0.1409   -1.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6444    2.1841   -1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5401    1.7787    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2182    1.3151   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2402   -0.1332   -1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9788    0.0344   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1610   -1.0283   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6176   -1.9892   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9584   -0.8313    1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5430    0.2551    1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6708   -2.8220    1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291   -1.8896    2.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3069   -3.0227    1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851   -2.4442    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2082   -0.9995    2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292   -1.5975    0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5156    0.9665    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0121    0.2503   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282    1.1189    1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    2.0153    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940   -0.6900    0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4926    0.1070   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882    2.0804   -0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017    1.2697    1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542   -0.6262   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399    0.3015   -1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809    1.2293    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262    2.2146   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6172   -0.5198   -0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2860    0.3751   -2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9250    1.4641    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6084    2.2722   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6872    0.5556   -2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8559    1.3087   -1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4289   -1.3966   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1156   -1.1273   -1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8112   -0.6470    1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9084   -1.9237    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6868    1.0415    0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9617   -0.3069    1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5317   -1.3660    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8849    0.3588    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3070    0.8394   -1.3729 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  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  O   UNK     0      33.320 -16.636   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      31.986 -17.406   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.652 -16.636   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.980 -17.406   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.313 -16.636   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.319 -17.406   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.314 -17.406   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.648 -16.636   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.984 -17.406   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.985 -16.636   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.647 -17.406   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.981 -16.636   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.651 -17.406   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.649 -17.406   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.983 -16.636   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.316 -17.406   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.650 -16.636   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.982 -17.406   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.315 -16.636   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.317 -16.636   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.646 -16.636   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    6                                                       
CONECT    4    5   21                                                       
CONECT    5    4   11                                                       
CONECT    6    3   10                                                       
CONECT    7    8   12                                                       
CONECT    8    7   18                                                       
CONECT    9   20   17                                                       
CONECT   10    6   13                                                       
CONECT   11    5   12                                                       
CONECT   12    7   11                                                       
CONECT   13   10   20                                                       
CONECT   14   15   19                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17    9   16                                                       
CONECT   18    8   19                                                       
CONECT   19   14   18                                                       
CONECT   20    9   13                                                       
CONECT   21    4                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0011619
HETATM    1  C1  UNL     1       7.319   1.408  -0.600  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.014   0.103  -0.794  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.143  -1.017  -0.256  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.902  -0.767   1.241  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.062  -1.871   1.758  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.774  -2.053   1.118  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.689  -1.081   1.114  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.805   0.252   0.529  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.459   0.991   0.675  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.330   0.298  -0.013  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.025   1.098   0.148  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.091   0.367  -0.560  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.348   1.159  -0.392  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.526   0.491  -1.077  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.794   1.302  -0.900  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.962   0.654  -1.570  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.303  -0.702  -1.088  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.659  -0.833   0.340  1.00  0.00           C  
HETATM   19  C19 UNL     1      -7.831  -0.056   0.819  1.00  0.00           C  
HETATM   20  C20 UNL     1      -9.134  -0.360   0.164  1.00  0.00           C  
HETATM   21  O1  UNL     1      -9.161  -0.141  -1.207  1.00  0.00           O  
HETATM   22  H1  UNL     1       7.644   2.184  -1.346  1.00  0.00           H  
HETATM   23  H2  UNL     1       7.540   1.779   0.433  1.00  0.00           H  
HETATM   24  H3  UNL     1       6.218   1.315  -0.666  1.00  0.00           H  
HETATM   25  H4  UNL     1       8.240  -0.133  -1.843  1.00  0.00           H  
HETATM   26  H5  UNL     1       8.979   0.034  -0.234  1.00  0.00           H  
HETATM   27  H6  UNL     1       6.161  -1.028  -0.795  1.00  0.00           H  
HETATM   28  H7  UNL     1       7.618  -1.989  -0.438  1.00  0.00           H  
HETATM   29  H8  UNL     1       7.958  -0.831   1.714  1.00  0.00           H  
HETATM   30  H9  UNL     1       6.543   0.255   1.343  1.00  0.00           H  
HETATM   31  H10 UNL     1       6.671  -2.822   1.551  1.00  0.00           H  
HETATM   32  H11 UNL     1       6.029  -1.890   2.888  1.00  0.00           H  
HETATM   33  H12 UNL     1       4.307  -3.023   1.554  1.00  0.00           H  
HETATM   34  H13 UNL     1       4.985  -2.444   0.048  1.00  0.00           H  
HETATM   35  H14 UNL     1       3.208  -0.999   2.153  1.00  0.00           H  
HETATM   36  H15 UNL     1       2.829  -1.597   0.546  1.00  0.00           H  
HETATM   37  H16 UNL     1       4.516   0.966   0.986  1.00  0.00           H  
HETATM   38  H17 UNL     1       4.012   0.250  -0.561  1.00  0.00           H  
HETATM   39  H18 UNL     1       2.228   1.119   1.752  1.00  0.00           H  
HETATM   40  H19 UNL     1       2.546   2.015   0.259  1.00  0.00           H  
HETATM   41  H20 UNL     1       1.094  -0.690   0.480  1.00  0.00           H  
HETATM   42  H21 UNL     1       1.493   0.107  -1.070  1.00  0.00           H  
HETATM   43  H22 UNL     1       0.188   2.080  -0.322  1.00  0.00           H  
HETATM   44  H23 UNL     1      -0.202   1.270   1.217  1.00  0.00           H  
HETATM   45  H24 UNL     1      -1.254  -0.626  -0.095  1.00  0.00           H  
HETATM   46  H25 UNL     1      -0.840   0.301  -1.631  1.00  0.00           H  
HETATM   47  H26 UNL     1      -2.581   1.229   0.700  1.00  0.00           H  
HETATM   48  H27 UNL     1      -2.226   2.215  -0.731  1.00  0.00           H  
HETATM   49  H28 UNL     1      -3.617  -0.520  -0.627  1.00  0.00           H  
HETATM   50  H29 UNL     1      -3.286   0.375  -2.148  1.00  0.00           H  
HETATM   51  H30 UNL     1      -4.925   1.464   0.176  1.00  0.00           H  
HETATM   52  H31 UNL     1      -4.608   2.272  -1.434  1.00  0.00           H  
HETATM   53  H32 UNL     1      -5.687   0.556  -2.663  1.00  0.00           H  
HETATM   54  H33 UNL     1      -6.856   1.309  -1.567  1.00  0.00           H  
HETATM   55  H34 UNL     1      -5.429  -1.397  -1.265  1.00  0.00           H  
HETATM   56  H35 UNL     1      -7.116  -1.127  -1.708  1.00  0.00           H  
HETATM   57  H36 UNL     1      -5.811  -0.647   1.041  1.00  0.00           H  
HETATM   58  H37 UNL     1      -6.908  -1.924   0.512  1.00  0.00           H  
HETATM   59  H38 UNL     1      -7.687   1.041   0.797  1.00  0.00           H  
HETATM   60  H39 UNL     1      -7.962  -0.307   1.908  1.00  0.00           H  
HETATM   61  H40 UNL     1      -9.532  -1.366   0.410  1.00  0.00           H  
HETATM   62  H41 UNL     1      -9.885   0.359   0.599  1.00  0.00           H  
HETATM   63  H42 UNL     1      -9.307   0.839  -1.373  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   43   44
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   51   52
CONECT   16   17   53   54
CONECT   17   18   55   56
CONECT   18   19   57   58
CONECT   19   20   59   60
CONECT   20   21   61   62
CONECT   21   63
END

HMDB0011619
     RDKit          3D
Arachidyl alcohol
 63 62  0  0  0  0  0  0  0  0999 V2000
    7.3186    1.4078   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137    0.1026   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1429   -1.0171   -0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024   -0.7672    1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   -1.8710    1.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7741   -2.0533    1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6886   -1.0810    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047    0.2517    0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592    0.9914    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295    0.2979   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245    1.0983    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915    0.3666   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484    1.1595   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5260    0.4908   -1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7935    1.3021   -0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9616    0.6538   -1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3032   -0.7015   -1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6592   -0.8325    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8311   -0.0563    0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1339   -0.3603    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1607   -0.1409   -1.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6444    2.1841   -1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5401    1.7787    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2182    1.3151   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2402   -0.1332   -1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9788    0.0344   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1610   -1.0283   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6176   -1.9892   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9584   -0.8313    1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5430    0.2551    1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6708   -2.8220    1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291   -1.8896    2.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3069   -3.0227    1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851   -2.4442    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2082   -0.9995    2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292   -1.5975    0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5156    0.9665    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0121    0.2503   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282    1.1189    1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    2.0153    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940   -0.6900    0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4926    0.1070   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882    2.0804   -0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017    1.2697    1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542   -0.6262   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399    0.3015   -1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809    1.2293    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262    2.2146   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6172   -0.5198   -0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2860    0.3751   -2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9250    1.4641    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6084    2.2722   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6872    0.5556   -2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8559    1.3087   -1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4289   -1.3966   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1156   -1.1273   -1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8112   -0.6470    1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9084   -1.9237    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6868    1.0415    0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9617   -0.3069    1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5317   -1.3660    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8849    0.3588    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3070    0.8394   -1.3729 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  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Eicosanol	ChEBI
Arachidic alcohol	ChEBI
Eicosan-1-ol	ChEBI
Eicosyl alcohol	ChEBI
1-Icosanol	HMDB
1-Icosanol (acd/name 4.0)	HMDB
1-Prydroxyeicosane	HMDB
Arachic alcohol	HMDB
Eicosanol	HMDB
Eicosanol-(1)	HMDB
N-1-Eicosanol	HMDB
N-Eicosanol	HMDB
Arachidyl alcohol	ChEBI

Chemical Formula

C₂₀H₄₂O

Average Molecular Weight

298.5469

Monoisotopic Molecular Weight

298.323565966

IUPAC Name

icosan-1-ol

Traditional Name

arachidyl alcohol

CAS Registry Number

629-96-9

SMILES

CCCCCCCCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C20H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h21H,2-20H2,1H3

InChI Key

BTFJIXJJCSYFAL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain primary fatty alcohol (CHEBI:75627 )
fatty alcohol 20:0 (CHEBI:75627 )
Fatty alcohols (LMFA05000221 )
a long-chain alcohol (CPD-7869 )
a primary alcohol (CPD-7869 )
a fatty alcohol (CPD-7869 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0011619)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0011619)

Source

Endogenous

Endogenous (HMDB: HMDB0011619)

Plant

Plant (HMDB: HMDB0011619)

Animal

Animal (HMDB: HMDB0011619)

Exogenous

Food

Food (HMDB: HMDB0011619)

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)

Herb and spice

Oilseed crop

Flaxseed (FooDB: FOOD00101)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Fruit

Berry

Black elderberry (FooDB: FOOD00166)

Exogenous (HMDB: HMDB0011619)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0011619)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0011619)

Lipid metabolism pathway (HMDB: HMDB0011619)

Cellular process

Cell signaling (HMDB: HMDB0011619)

Biochemical process

Lipid transport (HMDB: HMDB0011619)

Role

Biological role

Energy source (HMDB: HMDB0011619)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0011619)

Pharmaceutical industry

Antineoplastic agent

Cancer preventive (HMDB: HMDB0011619)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	66.1 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.7e-05 g/L	ALOGPS
logP	8.9	ALOGPS
logP	7.92	ChemAxon
logS	-7	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	18	ChemAxon
Refractivity	95.75 m³·mol⁻¹	ChemAxon
Polarizability	42.94 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]+	180.106	31661259
DarkChem	[M-H]-	181.101	31661259
DeepCCS	[M+H]+	178.0	30932474
DeepCCS	[M-H]-	173.981	30932474
DeepCCS	[M-2H]-	211.52	30932474
DeepCCS	[M+Na]+	187.221	30932474
AllCCS	[M+H]+	190.6	32859911
AllCCS	[M+H-H2O]+	187.8	32859911
AllCCS	[M+NH4]+	193.2	32859911
AllCCS	[M+Na]+	193.9	32859911
AllCCS	[M-H]-	184.4	32859911
AllCCS	[M+Na-2H]-	185.8	32859911
AllCCS	[M+HCOO]-	187.5	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.	11.26 minutes	32390414
Predicted by Siyang on May 30, 2022	27.3503 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.98 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	43.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3421.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	807.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	301.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	412.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	638.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1160.0 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	1117.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	99.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2552.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	667.4 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	2212.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	963.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	581.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	841.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	647.5 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	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Arachidyl alcohol	CCCCCCCCCCCCCCCCCCCCO	2804.3	Standard polar	33892256
Arachidyl alcohol	CCCCCCCCCCCCCCCCCCCCO	2272.4	Standard non polar	33892256
Arachidyl alcohol	CCCCCCCCCCCCCCCCCCCCO	2295.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Arachidyl alcohol,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C	2345.2	Semi standard non polar	33892256
Arachidyl alcohol,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C(C)(C)C	2587.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Arachidyl alcohol GC-MS (1 TMS)	splash10-0a4i-5409000000-bcc2ca6cbba222bc03ed	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Arachidyl alcohol GC-MS (Non-derivatized)	splash10-0a4i-5409000000-bcc2ca6cbba222bc03ed	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arachidyl alcohol GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-4960000000-fc6270c38051629a7296	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arachidyl alcohol GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9651000000-0e70ff07652beeafeb17	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arachidyl alcohol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a5c-9100000000-f0f5bfb9ac4264e2cd89	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidyl alcohol 10V, Positive-QTOF	splash10-001j-0090000000-08798f344bb713c4c3c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidyl alcohol 20V, Positive-QTOF	splash10-001i-3490000000-4bed532a3e1541b9e4d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidyl alcohol 40V, Positive-QTOF	splash10-05mo-9750000000-a204caab6e6a6561e0a7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidyl alcohol 10V, Negative-QTOF	splash10-0002-0090000000-d3a8abd3d7e3c54c969f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidyl alcohol 20V, Negative-QTOF	splash10-0002-0090000000-f77972729fcd30226947	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidyl alcohol 40V, Negative-QTOF	splash10-00mp-8790000000-4dd3883951c290d5d68f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidyl alcohol 10V, Negative-QTOF	splash10-0002-0090000000-aa69a3c6bf82a00b7f67	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidyl alcohol 20V, Negative-QTOF	splash10-0002-0090000000-0561f174572b2a014c17	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidyl alcohol 40V, Negative-QTOF	splash10-0002-3190000000-e1a10905b13110c31e61	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidyl alcohol 10V, Positive-QTOF	splash10-0002-2090000000-60535299a7d52656e499	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidyl alcohol 20V, Positive-QTOF	splash10-052b-9150000000-a86012a909a8512a5e17	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arachidyl alcohol 40V, Positive-QTOF	splash10-0a4l-9000000000-4117c6db747a712b4c96	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, 100%_DMSO, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	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

FDB007106

KNApSAcK ID

Not Available

Chemspider ID

11898

KEGG Compound ID

Not Available

BioCyc ID

CPD-7869

BiGG ID

Not Available

Wikipedia Link

Arachidyl_alcohol

METLIN ID

Not Available

PubChem Compound

12404

PDB ID

Not Available

ChEBI ID

75627

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [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. 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. 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.

Enzymes

Enzyme Details

1. Alkyldihydroxyacetonephosphate synthase, peroxisomal

General function:: Involved in catalytic activity
Specific function:: 1-acyl-glycerone 3-phosphate + a long-chain alcohol = an alkyl-glycerone 3-phosphate + a long-chain acid anion
Gene Name:: AGPS
Uniprot ID:: O00116
Molecular weight:: 72911.2

Enzyme Details

2. Fatty acyl-CoA reductase 1

General function:: Involved in catalytic activity
Specific function:: Catalyzes the reduction of saturated fatty acyl-CoA with chain length C16 or C18 to fatty alcohols.
Gene Name:: FAR1
Uniprot ID:: Q8WVX9
Molecular weight:: 59356.25

Enzyme Details

3. Fatty acyl-CoA reductase 2

General function:: Involved in catalytic activity
Specific function:: Catalyzes the reduction of fatty acyl-CoA to fatty alcohols. The preferred substrates are C16, C18, C18:1 and C18:2 but low activity can be observed with C10-C14 substrates.
Gene Name:: FAR2
Uniprot ID:: Q96K12
Molecular weight:: 59437.92

Enzyme Details

4. Acyl-CoA wax alcohol acyltransferase 1

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Acyltransferase that predominantly esterify long chain (wax) alcohols with acyl-CoA-derived fatty acids to produce wax esters. Wax esters are enriched in sebum, suggesting that it plays a central role in lipid metabolism in skin. Has a preference for arachidyl alcohol as well as decyl alcohol, demonstrating its relatively poor activity using saturated long chain alcohols (C16, C18, and C20).
Gene Name:: AWAT1
Uniprot ID:: Q58HT5
Molecular weight:: 37758.815

Enzyme Details

5. Acyl-CoA wax alcohol acyltransferase 2

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Acyltransferase that predominantly esterify long chain (wax) alcohols with acyl-CoA-derived fatty acids to produce wax esters. Wax esters are enriched in sebum, suggesting that it plays a central role in lipid metabolism in skin. Has no activity using decyl alcohol and significantly prefers the C16 and C18 alcohols. May also have 2-acylglycerol O-acyltransferase (MGAT) and acyl-CoA:retinol acyltransferase (ARAT) activities, to catalyze the synthesis of diacylglycerols and retinyl esters; however this activity is unclear in vivo.
Gene Name:: AWAT2
Uniprot ID:: Q6E213
Molecular weight:: 38093.25

Showing metabocard for Arachidyl alcohol (HMDB0011619)

MOL for HMDB0011619 (Arachidyl alcohol)

3D MOL for HMDB0011619 (Arachidyl alcohol)

3D SDF for HMDB0011619 (Arachidyl alcohol)

3D-SDF for HMDB0011619 (Arachidyl alcohol)

PDB for HMDB0011619 (Arachidyl alcohol)

3D PDB for HMDB0011619 (Arachidyl alcohol)

SMILES for HMDB0011619 (Arachidyl alcohol)

INCHI for HMDB0011619 (Arachidyl alcohol)

Structure for HMDB0011619 (Arachidyl alcohol)

3D Structure for HMDB0011619 (Arachidyl alcohol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes