Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:36:52 UTC

Update Date

2022-03-07 02:56:49 UTC

HMDB ID

HMDB0040982

Secondary Accession Numbers

HMDB40982

Metabolite Identification

Common Name

1,20-Eicosanediol

Description

1,20-Eicosanediol 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, 1,20-eicosanediol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on 1,20-Eicosanediol.

Structure

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

HMDB0040982
     RDKit          3D
1,20-Eicosanediol
 64 63  0  0  0  0  0  0  0  0999 V2000
   -8.1990   -0.9230    2.1969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5512   -2.1544    2.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0751   -1.9115    2.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5716   -0.9911    1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1188   -0.7930    1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4780    0.1511    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126   -0.4577   -0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888    0.1325   -2.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215    0.4476   -2.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414    1.4318   -1.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450    1.4962   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2840    0.4110    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711   -0.0921   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574   -0.7228   -1.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523   -1.2497   -2.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421   -0.3266   -2.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177    0.5456   -1.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0477   -0.1567   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907    0.8993    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1402    0.2514    1.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6762    1.3252    2.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    2.2186    3.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8026   -0.7986    1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7129   -2.5979    1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9044   -2.7926    2.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8554   -1.4610    3.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5748   -2.8925    2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0717   -0.0100    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8409   -1.4691    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932   -1.7738    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   -0.4188    2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0201    1.1270    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793    0.3540    0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7272   -0.7266   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029   -1.5339   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5604   -0.5615   -3.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8910    1.0340   -2.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338    0.7170   -3.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2881   -0.6038   -2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352    1.7901   -2.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980    2.4428   -1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634    2.3692   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950    2.0123    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366    0.7745    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346   -0.5007    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3010    0.7333   -0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093   -0.9097    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528   -1.6140   -1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    0.0269   -2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6276   -1.8730   -3.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454   -2.0452   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140    0.3531   -3.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310   -0.9272   -2.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428    1.4830   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5143    0.9310   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000   -0.7633    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8711   -0.8256   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4189    1.4690    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7872    1.6157    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9404   -0.4493    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106   -0.3053    2.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1296    0.8257    3.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4536    1.8901    2.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4725    2.0690    4.1808 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
 21 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
M  END


  Mrv0541 05061312182D          

 22 21  0  0  0  0            999 V2000
    7.2552    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8276    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2565    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9710    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3999    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040982

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCCCCCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C20H42O2/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22/h21-22H,1-20H2

> <INCHI_KEY>
PGMMMHFNKZSYEP-UHFFFAOYSA-N

> <FORMULA>
C20H42O2

> <MOLECULAR_WEIGHT>
314.5463

> <EXACT_MASS>
314.318480588

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
43.998525686468255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
icosane-1,20-diol

> <ALOGPS_LOGP>
7.81

> <JCHEM_LOGP>
6.481741969333333

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.84394282199214

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6912294139966564

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
97.67959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
icosane-1,20-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040982
     RDKit          3D
1,20-Eicosanediol
 64 63  0  0  0  0  0  0  0  0999 V2000
   -8.1990   -0.9230    2.1969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5512   -2.1544    2.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0751   -1.9115    2.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5716   -0.9911    1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1188   -0.7930    1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4780    0.1511    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126   -0.4577   -0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888    0.1325   -2.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215    0.4476   -2.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414    1.4318   -1.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450    1.4962   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2840    0.4110    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711   -0.0921   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574   -0.7228   -1.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523   -1.2497   -2.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421   -0.3266   -2.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177    0.5456   -1.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0477   -0.1567   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907    0.8993    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1402    0.2514    1.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6762    1.3252    2.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    2.2186    3.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8026   -0.7986    1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7129   -2.5979    1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9044   -2.7926    2.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8554   -1.4610    3.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5748   -2.8925    2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0717   -0.0100    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8409   -1.4691    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932   -1.7738    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   -0.4188    2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0201    1.1270    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793    0.3540    0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7272   -0.7266   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029   -1.5339   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5604   -0.5615   -3.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8910    1.0340   -2.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338    0.7170   -3.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2881   -0.6038   -2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352    1.7901   -2.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980    2.4428   -1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634    2.3692   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950    2.0123    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366    0.7745    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346   -0.5007    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3010    0.7333   -0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093   -0.9097    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528   -1.6140   -1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    0.0269   -2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6276   -1.8730   -3.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454   -2.0452   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140    0.3531   -3.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310   -0.9272   -2.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428    1.4830   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5143    0.9310   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000   -0.7633    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8711   -0.8256   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4189    1.4690    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7872    1.6157    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9404   -0.4493    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106   -0.3053    2.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1296    0.8257    3.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4536    1.8901    2.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4725    2.0690    4.1808 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
 21 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      13.543   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.209   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.877   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.876   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.211   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.542   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.544   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.208   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.878   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.212   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.545   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.879   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.213   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.546   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      26.880   0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.127   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   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   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0040982
HETATM    1  O1  UNL     1      -8.199  -0.923   2.197  1.00  0.00           O  
HETATM    2  C1  UNL     1      -7.551  -2.154   2.161  1.00  0.00           C  
HETATM    3  C2  UNL     1      -6.075  -1.911   2.366  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.572  -0.991   1.226  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.119  -0.793   1.488  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.478   0.151   0.436  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.613  -0.458  -0.876  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.189   0.133  -2.135  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.821   0.448  -2.463  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.941   1.432  -1.882  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.445   1.496  -0.531  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.284   0.411   0.121  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.571  -0.092  -0.429  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.557  -0.723  -1.756  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.852  -1.250  -2.231  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.942  -0.327  -2.513  1.00  0.00           C  
HETATM   17  C16 UNL     1       4.518   0.546  -1.477  1.00  0.00           C  
HETATM   18  C17 UNL     1       5.048  -0.157  -0.249  1.00  0.00           C  
HETATM   19  C18 UNL     1       5.591   0.899   0.687  1.00  0.00           C  
HETATM   20  C19 UNL     1       6.140   0.251   1.946  1.00  0.00           C  
HETATM   21  C20 UNL     1       6.676   1.325   2.865  1.00  0.00           C  
HETATM   22  O2  UNL     1       5.666   2.219   3.217  1.00  0.00           O  
HETATM   23  H1  UNL     1      -8.803  -0.799   1.436  1.00  0.00           H  
HETATM   24  H2  UNL     1      -7.713  -2.598   1.171  1.00  0.00           H  
HETATM   25  H3  UNL     1      -7.904  -2.793   2.994  1.00  0.00           H  
HETATM   26  H4  UNL     1      -5.855  -1.461   3.334  1.00  0.00           H  
HETATM   27  H5  UNL     1      -5.575  -2.892   2.296  1.00  0.00           H  
HETATM   28  H6  UNL     1      -6.072  -0.010   1.292  1.00  0.00           H  
HETATM   29  H7  UNL     1      -5.841  -1.469   0.282  1.00  0.00           H  
HETATM   30  H8  UNL     1      -3.593  -1.774   1.303  1.00  0.00           H  
HETATM   31  H9  UNL     1      -3.899  -0.419   2.493  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.020   1.127   0.456  1.00  0.00           H  
HETATM   33  H11 UNL     1      -2.479   0.354   0.834  1.00  0.00           H  
HETATM   34  H12 UNL     1      -4.727  -0.727  -1.042  1.00  0.00           H  
HETATM   35  H13 UNL     1      -3.203  -1.534  -0.758  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.560  -0.561  -3.021  1.00  0.00           H  
HETATM   37  H15 UNL     1      -3.891   1.034  -2.398  1.00  0.00           H  
HETATM   38  H16 UNL     1      -1.834   0.717  -3.613  1.00  0.00           H  
HETATM   39  H17 UNL     1      -1.288  -0.604  -2.489  1.00  0.00           H  
HETATM   40  H18 UNL     1      -0.135   1.790  -2.617  1.00  0.00           H  
HETATM   41  H19 UNL     1      -1.598   2.443  -1.966  1.00  0.00           H  
HETATM   42  H20 UNL     1       0.363   2.369  -0.560  1.00  0.00           H  
HETATM   43  H21 UNL     1      -1.195   2.012   0.159  1.00  0.00           H  
HETATM   44  H22 UNL     1       0.537   0.774   1.175  1.00  0.00           H  
HETATM   45  H23 UNL     1      -0.335  -0.501   0.340  1.00  0.00           H  
HETATM   46  H24 UNL     1       2.301   0.733  -0.367  1.00  0.00           H  
HETATM   47  H25 UNL     1       1.909  -0.910   0.309  1.00  0.00           H  
HETATM   48  H26 UNL     1       0.853  -1.614  -1.741  1.00  0.00           H  
HETATM   49  H27 UNL     1       1.156   0.027  -2.492  1.00  0.00           H  
HETATM   50  H28 UNL     1       2.628  -1.873  -3.183  1.00  0.00           H  
HETATM   51  H29 UNL     1       3.145  -2.045  -1.466  1.00  0.00           H  
HETATM   52  H30 UNL     1       3.714   0.353  -3.403  1.00  0.00           H  
HETATM   53  H31 UNL     1       4.831  -0.927  -2.948  1.00  0.00           H  
HETATM   54  H32 UNL     1       4.043   1.483  -1.235  1.00  0.00           H  
HETATM   55  H33 UNL     1       5.514   0.931  -1.969  1.00  0.00           H  
HETATM   56  H34 UNL     1       4.300  -0.763   0.258  1.00  0.00           H  
HETATM   57  H35 UNL     1       5.871  -0.826  -0.581  1.00  0.00           H  
HETATM   58  H36 UNL     1       6.419   1.469   0.241  1.00  0.00           H  
HETATM   59  H37 UNL     1       4.787   1.616   0.937  1.00  0.00           H  
HETATM   60  H38 UNL     1       6.940  -0.449   1.689  1.00  0.00           H  
HETATM   61  H39 UNL     1       5.311  -0.305   2.431  1.00  0.00           H  
HETATM   62  H40 UNL     1       7.130   0.826   3.756  1.00  0.00           H  
HETATM   63  H41 UNL     1       7.454   1.890   2.312  1.00  0.00           H  
HETATM   64  H42 UNL     1       5.472   2.069   4.181  1.00  0.00           H  
CONECT    1    2   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   42   43
CONECT   12   13   44   45
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16   50   51
CONECT   16   17   52   53
CONECT   17   18   54   55
CONECT   18   19   56   57
CONECT   19   20   58   59
CONECT   20   21   60   61
CONECT   21   22   62   63
CONECT   22   64
END

HMDB0040982
     RDKit          3D
1,20-Eicosanediol
 64 63  0  0  0  0  0  0  0  0999 V2000
   -8.1990   -0.9230    2.1969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5512   -2.1544    2.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0751   -1.9115    2.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5716   -0.9911    1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1188   -0.7930    1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4780    0.1511    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126   -0.4577   -0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888    0.1325   -2.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215    0.4476   -2.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414    1.4318   -1.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450    1.4962   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2840    0.4110    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711   -0.0921   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574   -0.7228   -1.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523   -1.2497   -2.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421   -0.3266   -2.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177    0.5456   -1.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0477   -0.1567   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907    0.8993    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1402    0.2514    1.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6762    1.3252    2.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    2.2186    3.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8026   -0.7986    1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7129   -2.5979    1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9044   -2.7926    2.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8554   -1.4610    3.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5748   -2.8925    2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0717   -0.0100    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8409   -1.4691    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932   -1.7738    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   -0.4188    2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0201    1.1270    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793    0.3540    0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7272   -0.7266   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029   -1.5339   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5604   -0.5615   -3.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8910    1.0340   -2.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338    0.7170   -3.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2881   -0.6038   -2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352    1.7901   -2.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980    2.4428   -1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634    2.3692   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950    2.0123    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366    0.7745    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346   -0.5007    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3010    0.7333   -0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093   -0.9097    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528   -1.6140   -1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    0.0269   -2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6276   -1.8730   -3.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454   -2.0452   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140    0.3531   -3.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310   -0.9272   -2.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428    1.4830   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5143    0.9310   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000   -0.7633    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8711   -0.8256   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4189    1.4690    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7872    1.6157    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9404   -0.4493    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106   -0.3053    2.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1296    0.8257    3.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4536    1.8901    2.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4725    2.0690    4.1808 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
 21 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,20-Icosanediol	HMDB
Icosane-1,20-diol	HMDB

Chemical Formula

C₂₀H₄₂O₂

Average Molecular Weight

314.5463

Monoisotopic Molecular Weight

314.318480588

IUPAC Name

icosane-1,20-diol

Traditional Name

icosane-1,20-diol

CAS Registry Number

7735-43-5

SMILES

OCCCCCCCCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C20H42O2/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22/h21-22H,1-20H2

InChI Key

PGMMMHFNKZSYEP-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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0040982)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040982)

Source

Endogenous

Endogenous (HMDB: HMDB0040982)

Plant

Plant (HMDB: HMDB0040982)

Animal

Animal (HMDB: HMDB0040982)

Exogenous

Food

Food (HMDB: HMDB0040982)

Fruit

Pome

Pomes (FooDB: FOOD00856)

Exogenous (HMDB: HMDB0040982)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040982)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040982)

Lipid metabolism pathway (HMDB: HMDB0040982)

Biochemical process

Lipid transport (HMDB: HMDB0040982)

Role

Biological role

Energy source (HMDB: HMDB0040982)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040982)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	111 - 112 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.003 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0003 g/L	ALOGPS
logP	7.81	ALOGPS
logP	6.48	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	97.68 m³·mol⁻¹	ChemAxon
Polarizability	44 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]+	183.914	31661259
DarkChem	[M-H]-	183.789	31661259
DeepCCS	[M+H]+	176.647	30932474
DeepCCS	[M-H]-	173.474	30932474
DeepCCS	[M-2H]-	210.17	30932474
DeepCCS	[M+Na]+	185.84	30932474
AllCCS	[M+H]+	189.9	32859911
AllCCS	[M+H-H2O]+	187.3	32859911
AllCCS	[M+NH4]+	192.4	32859911
AllCCS	[M+Na]+	193.1	32859911
AllCCS	[M-H]-	186.4	32859911
AllCCS	[M+Na-2H]-	187.6	32859911
AllCCS	[M+HCOO]-	189.2	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.	10.85 minutes	32390414
Predicted by Siyang on May 30, 2022	20.9841 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.97 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	41.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3080.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	474.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	231.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	214.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	574.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	869.0 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	821.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	159.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2022.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	581.2 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	1853.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	752.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	463.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	597.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	409.3 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	9.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,20-Eicosanediol	OCCCCCCCCCCCCCCCCCCCCO	3144.4	Standard polar	33892256
1,20-Eicosanediol	OCCCCCCCCCCCCCCCCCCCCO	2506.6	Standard non polar	33892256
1,20-Eicosanediol	OCCCCCCCCCCCCCCCCCCCCO	2567.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,20-Eicosanediol,1TMS,isomer #1	C[Si](C)(C)OCCCCCCCCCCCCCCCCCCCCO	2607.0	Semi standard non polar	33892256
1,20-Eicosanediol,2TMS,isomer #1	C[Si](C)(C)OCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C	2696.0	Semi standard non polar	33892256
1,20-Eicosanediol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCCCCCCCCCCCCCCCCCCO	2841.4	Semi standard non polar	33892256
1,20-Eicosanediol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C(C)(C)C	3205.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,20-Eicosanediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-05ec-4950000000-c19eddd1562e6f0c77dc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,20-Eicosanediol GC-MS (2 TMS) - 70eV, Positive	splash10-00dl-9763300000-7502addd12545f242595	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,20-Eicosanediol 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 - 1,20-Eicosanediol 10V, Positive-QTOF	splash10-014j-0098000000-63ed193b8508a8977a34	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,20-Eicosanediol 20V, Positive-QTOF	splash10-00mk-1493000000-77c4acbed977e0947353	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,20-Eicosanediol 40V, Positive-QTOF	splash10-0uxr-8980000000-5560441cd400e1066f98	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,20-Eicosanediol 10V, Negative-QTOF	splash10-03di-0029000000-18664778926f77d1b2ce	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,20-Eicosanediol 20V, Negative-QTOF	splash10-03di-0079000000-43096fc40a8e715e7b01	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,20-Eicosanediol 40V, Negative-QTOF	splash10-002e-6190000000-2b62457a7f1df3223585	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,20-Eicosanediol 10V, Positive-QTOF	splash10-014i-1059000000-d66a0c20e6d903824d0b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,20-Eicosanediol 20V, Positive-QTOF	splash10-014j-9275000000-c2c2549b4f93f7f184de	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,20-Eicosanediol 40V, Positive-QTOF	splash10-0a4m-9000000000-a7b919d5511904770e39	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,20-Eicosanediol 10V, Negative-QTOF	splash10-03di-0009000000-8442d84bd1f5288fe5ab	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,20-Eicosanediol 20V, Negative-QTOF	splash10-03di-0029000000-34167b9357604a28900e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,20-Eicosanediol 40V, Negative-QTOF	splash10-03di-4397000000-04b04b160eb2e848555e	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB020840

KNApSAcK ID

Not Available

Chemspider ID

3347444

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4134690

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1888411

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 1,20-Eicosanediol (HMDB0040982)

MOL for HMDB0040982 (1,20-Eicosanediol)

3D MOL for HMDB0040982 (1,20-Eicosanediol)

3D SDF for HMDB0040982 (1,20-Eicosanediol)

3D-SDF for HMDB0040982 (1,20-Eicosanediol)

PDB for HMDB0040982 (1,20-Eicosanediol)

3D PDB for HMDB0040982 (1,20-Eicosanediol)

SMILES for HMDB0040982 (1,20-Eicosanediol)

INCHI for HMDB0040982 (1,20-Eicosanediol)

Structure for HMDB0040982 (1,20-Eicosanediol)

3D Structure for HMDB0040982 (1,20-Eicosanediol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra