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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:42:08 UTC

Update Date

2022-03-07 02:52:54 UTC

HMDB ID

HMDB0031288

Secondary Accession Numbers

HMDB31288

Metabolite Identification

Common Name

1,21-Heneicosanediol

Description

1,21-Heneicosanediol 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, 1,21-heneicosanediol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on 1,21-Heneicosanediol.

Structure

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

HMDB0031288
     RDKit          3D
1,21-Heneicosanediol
 67 66  0  0  0  0  0  0  0  0999 V2000
    8.9971    2.3660    1.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4804    1.1047    1.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4657    0.0330    0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4373    0.2541   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6439   -0.6215   -1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1737   -0.7407   -1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6085   -1.2681   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0844   -1.4277   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575   -0.1195   -0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425   -0.2816   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006   -0.8309    0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112   -0.9890    0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923    0.3398    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2952    0.0301    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076    1.2527    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5798    0.8566    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0282    0.2400    1.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4868   -0.1408    1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4042    1.0256    0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8183    0.5494    0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0838   -0.4579   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7686    0.1221   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0322   -0.8572   -2.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3775    2.6974    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5556    0.9438    2.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4376    0.8595    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8598   -0.9422    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5161    0.3024    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1406    1.3413   -0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5007    0.2467   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8893   -0.3307   -2.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1017   -1.6856   -1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6992    0.2979   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653   -1.2865   -2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374   -2.2725    0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6831   -0.6014    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556   -2.1781   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366   -1.9030    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849    0.5090    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8403    0.4559   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4778    0.7208   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924   -0.9440   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6344   -0.2242    1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801   -1.8644    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4376   -1.3225    1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4264   -1.7083   -0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517    1.0899    1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564    0.7354   -0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145   -0.3206    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4223   -0.7662   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1804    1.7762   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2682    1.7718    1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1654    1.5162    0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5110    1.4099    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1291    0.0966    1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5468   -1.4044   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1741   -0.7312   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7217    0.4077   -1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4950    0.9387   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9385   -0.7263   -2.8695 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
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 22 65  1  0
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 23 67  1  0
M  END


  Mrv0541 05061305512D          

 23 22  0  0  0  0            999 V2000
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    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
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 17 15  1  0  0  0  0
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 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031288

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCCCCCCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C21H44O2/c22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23/h22-23H,1-21H2

> <INCHI_KEY>
YDIUKXTYXBWRIP-UHFFFAOYSA-N

> <FORMULA>
C21H44O2

> <MOLECULAR_WEIGHT>
328.5729

> <EXACT_MASS>
328.334130652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
46.16138875813816

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
henicosane-1,21-diol

> <ALOGPS_LOGP>
8.18

> <JCHEM_LOGP>
6.926310634333333

> <ALOGPS_LOGS>
-6.25

> <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>
102.28059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
henicosane-1,21-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031288
     RDKit          3D
1,21-Heneicosanediol
 67 66  0  0  0  0  0  0  0  0999 V2000
    8.9971    2.3660    1.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4804    1.1047    1.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4657    0.0330    0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4373    0.2541   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6439   -0.6215   -1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1737   -0.7407   -1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6085   -1.2681   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0844   -1.4277   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575   -0.1195   -0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425   -0.2816   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006   -0.8309    0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112   -0.9890    0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923    0.3398    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2952    0.0301    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076    1.2527    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5798    0.8566    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0282    0.2400    1.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4868   -0.1408    1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4042    1.0256    0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8183    0.5494    0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0838   -0.4579   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7686    0.1221   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0322   -0.8572   -2.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3775    2.6974    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5556    0.9438    2.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4376    0.8595    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8598   -0.9422    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5161    0.3024    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1406    1.3413   -0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5007    0.2467   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8893   -0.3307   -2.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1017   -1.6856   -1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6992    0.2979   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653   -1.2865   -2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374   -2.2725    0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6831   -0.6014    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556   -2.1781   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366   -1.9030    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849    0.5090    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8403    0.4559   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4778    0.7208   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924   -0.9440   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6344   -0.2242    1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801   -1.8644    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4376   -1.3225    1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4264   -1.7083   -0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517    1.0899    1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564    0.7354   -0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145   -0.3206    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4223   -0.7662   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232    1.8061   -0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573    1.9411    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1804    1.7762   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7750    0.1606   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4925   -0.7184    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9444    0.9463    2.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6578   -0.9638    0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7600   -0.5157    2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2682    1.7718    1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1654    1.5162    0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5110    1.4099    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1291    0.0966    1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5468   -1.4044   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1741   -0.7312   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7217    0.4077   -1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4950    0.9387   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9385   -0.7263   -2.8695 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
 22 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
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  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      36.437  13.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      37.771  14.107   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      21.766  14.107   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      51.107  14.107   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   23                                                       
CONECT   22   20                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

COMPND    HMDB0031288
HETATM    1  O1  UNL     1       8.997   2.366   1.143  1.00  0.00           O  
HETATM    2  C1  UNL     1       9.480   1.105   1.483  1.00  0.00           C  
HETATM    3  C2  UNL     1       8.466   0.033   0.947  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.437   0.254  -0.518  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.644  -0.621  -1.369  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.174  -0.741  -1.259  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.609  -1.268  -0.005  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.084  -1.428  -0.158  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.458  -0.120  -0.424  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.943  -0.282  -0.560  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.401  -0.831   0.715  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.111  -0.989   0.645  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.792   0.340   0.390  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.295   0.030   0.345  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.108   1.253   0.099  1.00  0.00           C  
HETATM   16  C15 UNL     1      -4.580   0.857   0.064  1.00  0.00           C  
HETATM   17  C16 UNL     1      -5.028   0.240   1.343  1.00  0.00           C  
HETATM   18  C17 UNL     1      -6.487  -0.141   1.261  1.00  0.00           C  
HETATM   19  C18 UNL     1      -7.404   1.026   1.000  1.00  0.00           C  
HETATM   20  C19 UNL     1      -8.818   0.549   0.950  1.00  0.00           C  
HETATM   21  C20 UNL     1      -9.084  -0.458  -0.113  1.00  0.00           C  
HETATM   22  C21 UNL     1      -8.769   0.122  -1.498  1.00  0.00           C  
HETATM   23  O2  UNL     1      -9.032  -0.857  -2.482  1.00  0.00           O  
HETATM   24  H1  UNL     1       9.378   2.697   0.293  1.00  0.00           H  
HETATM   25  H2  UNL     1       9.556   0.944   2.566  1.00  0.00           H  
HETATM   26  H3  UNL     1      10.438   0.859   0.980  1.00  0.00           H  
HETATM   27  H4  UNL     1       8.860  -0.942   1.258  1.00  0.00           H  
HETATM   28  H5  UNL     1       7.516   0.302   1.439  1.00  0.00           H  
HETATM   29  H6  UNL     1       8.141   1.341  -0.752  1.00  0.00           H  
HETATM   30  H7  UNL     1       9.501   0.247  -0.941  1.00  0.00           H  
HETATM   31  H8  UNL     1       7.889  -0.331  -2.452  1.00  0.00           H  
HETATM   32  H9  UNL     1       8.102  -1.686  -1.282  1.00  0.00           H  
HETATM   33  H10 UNL     1       5.699   0.298  -1.396  1.00  0.00           H  
HETATM   34  H11 UNL     1       5.765  -1.287  -2.168  1.00  0.00           H  
HETATM   35  H12 UNL     1       6.037  -2.272   0.286  1.00  0.00           H  
HETATM   36  H13 UNL     1       5.683  -0.601   0.888  1.00  0.00           H  
HETATM   37  H14 UNL     1       3.956  -2.178  -0.960  1.00  0.00           H  
HETATM   38  H15 UNL     1       3.737  -1.903   0.791  1.00  0.00           H  
HETATM   39  H16 UNL     1       3.585   0.509   0.500  1.00  0.00           H  
HETATM   40  H17 UNL     1       3.840   0.456  -1.283  1.00  0.00           H  
HETATM   41  H18 UNL     1       1.478   0.721  -0.776  1.00  0.00           H  
HETATM   42  H19 UNL     1       1.692  -0.944  -1.414  1.00  0.00           H  
HETATM   43  H20 UNL     1       1.634  -0.224   1.589  1.00  0.00           H  
HETATM   44  H21 UNL     1       1.780  -1.864   0.862  1.00  0.00           H  
HETATM   45  H22 UNL     1      -0.438  -1.323   1.652  1.00  0.00           H  
HETATM   46  H23 UNL     1      -0.426  -1.708  -0.123  1.00  0.00           H  
HETATM   47  H24 UNL     1      -0.552   1.090   1.142  1.00  0.00           H  
HETATM   48  H25 UNL     1      -0.556   0.735  -0.630  1.00  0.00           H  
HETATM   49  H26 UNL     1      -2.514  -0.321   1.395  1.00  0.00           H  
HETATM   50  H27 UNL     1      -2.422  -0.766  -0.401  1.00  0.00           H  
HETATM   51  H28 UNL     1      -2.823   1.806  -0.808  1.00  0.00           H  
HETATM   52  H29 UNL     1      -2.957   1.941   0.959  1.00  0.00           H  
HETATM   53  H30 UNL     1      -5.180   1.776  -0.102  1.00  0.00           H  
HETATM   54  H31 UNL     1      -4.775   0.161  -0.762  1.00  0.00           H  
HETATM   55  H32 UNL     1      -4.492  -0.718   1.577  1.00  0.00           H  
HETATM   56  H33 UNL     1      -4.944   0.946   2.214  1.00  0.00           H  
HETATM   57  H34 UNL     1      -6.658  -0.964   0.535  1.00  0.00           H  
HETATM   58  H35 UNL     1      -6.760  -0.516   2.292  1.00  0.00           H  
HETATM   59  H36 UNL     1      -7.268   1.772   1.811  1.00  0.00           H  
HETATM   60  H37 UNL     1      -7.165   1.516   0.029  1.00  0.00           H  
HETATM   61  H38 UNL     1      -9.511   1.410   0.768  1.00  0.00           H  
HETATM   62  H39 UNL     1      -9.129   0.097   1.925  1.00  0.00           H  
HETATM   63  H40 UNL     1      -8.547  -1.404  -0.038  1.00  0.00           H  
HETATM   64  H41 UNL     1     -10.174  -0.731  -0.063  1.00  0.00           H  
HETATM   65  H42 UNL     1      -7.722   0.408  -1.584  1.00  0.00           H  
HETATM   66  H43 UNL     1      -9.495   0.939  -1.662  1.00  0.00           H  
HETATM   67  H44 UNL     1      -9.939  -0.726  -2.870  1.00  0.00           H  
CONECT    1    2   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   22   63   64
CONECT   22   23   65   66
CONECT   23   67
END

HMDB0031288
     RDKit          3D
1,21-Heneicosanediol
 67 66  0  0  0  0  0  0  0  0999 V2000
    8.9971    2.3660    1.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4804    1.1047    1.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4657    0.0330    0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4373    0.2541   -0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6439   -0.6215   -1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1737   -0.7407   -1.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6085   -1.2681   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0844   -1.4277   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575   -0.1195   -0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425   -0.2816   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006   -0.8309    0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112   -0.9890    0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923    0.3398    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2952    0.0301    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076    1.2527    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5798    0.8566    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0282    0.2400    1.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4868   -0.1408    1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4042    1.0256    0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8183    0.5494    0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0838   -0.4579   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7686    0.1221   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0322   -0.8572   -2.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3775    2.6974    0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5556    0.9438    2.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4376    0.8595    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8598   -0.9422    1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5161    0.3024    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1406    1.3413   -0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5007    0.2467   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8893   -0.3307   -2.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1017   -1.6856   -1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6992    0.2979   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653   -1.2865   -2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374   -2.2725    0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6831   -0.6014    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556   -2.1781   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7366   -1.9030    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849    0.5090    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8403    0.4559   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4778    0.7208   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924   -0.9440   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6344   -0.2242    1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801   -1.8644    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4376   -1.3225    1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4264   -1.7083   -0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517    1.0899    1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564    0.7354   -0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145   -0.3206    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4223   -0.7662   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232    1.8061   -0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573    1.9411    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1804    1.7762   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7750    0.1606   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4925   -0.7184    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9444    0.9463    2.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6578   -0.9638    0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7600   -0.5157    2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2682    1.7718    1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1654    1.5162    0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5110    1.4099    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1291    0.0966    1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5468   -1.4044   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1741   -0.7312   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7217    0.4077   -1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4950    0.9387   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9385   -0.7263   -2.8695 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
 22 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
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₄₄O₂

Average Molecular Weight

328.5729

Monoisotopic Molecular Weight

328.334130652

IUPAC Name

henicosane-1,21-diol

Traditional Name

henicosane-1,21-diol

CAS Registry Number

Not Available

SMILES

OCCCCCCCCCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C21H44O2/c22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23/h22-23H,1-21H2

InChI Key

YDIUKXTYXBWRIP-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

Cytoplasm (HMDB: HMDB0031288)
Cell membrane (HMDB: HMDB0031288)

Biofluid or Excreta

Urine (HMDB: HMDB0031288)

Cellular substructure

Extracellular (HMDB: HMDB0031288)
Membrane (HMDB: HMDB0031288)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031288)

Source

Endogenous

Endogenous (HMDB: HMDB0031288)

Plant

Plant (HMDB: HMDB0031288)

Animal

Animal (HMDB: HMDB0031288)

Exogenous

Food

Food (HMDB: HMDB0031288)

Fruit

Pome

Pomes (FooDB: FOOD00856)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031288)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031288)

Cellular process

Cell signaling (HMDB: HMDB0031288)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031288)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031288)

Nutrient

Nutrient (HMDB: HMDB0031288)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031288)

Emulsifier (HMDB: HMDB0031288)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	105 - 105.5 °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	0.00018 g/L	ALOGPS
logP	8.18	ALOGPS
logP	6.93	ChemAxon
logS	-6.2	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	20	ChemAxon
Refractivity	102.28 m³·mol⁻¹	ChemAxon
Polarizability	46.16 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]+	187.581	31661259
DarkChem	[M-H]-	187.412	31661259
DeepCCS	[M+H]+	181.271	30932474
DeepCCS	[M-H]-	177.641	30932474
DeepCCS	[M-2H]-	214.582	30932474
DeepCCS	[M+Na]+	190.37	30932474
AllCCS	[M+H]+	195.3	32859911
AllCCS	[M+H-H2O]+	192.8	32859911
AllCCS	[M+NH4]+	197.7	32859911
AllCCS	[M+Na]+	198.4	32859911
AllCCS	[M-H]-	189.8	32859911
AllCCS	[M+Na-2H]-	191.2	32859911
AllCCS	[M+HCOO]-	192.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,21-Heneicosanediol	OCCCCCCCCCCCCCCCCCCCCCO	3217.0	Standard polar	33892256
1,21-Heneicosanediol	OCCCCCCCCCCCCCCCCCCCCCO	2604.2	Standard non polar	33892256
1,21-Heneicosanediol	OCCCCCCCCCCCCCCCCCCCCCO	2670.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,21-Heneicosanediol,1TMS,isomer #1	C[Si](C)(C)OCCCCCCCCCCCCCCCCCCCCCO	2707.3	Semi standard non polar	33892256
1,21-Heneicosanediol,2TMS,isomer #1	C[Si](C)(C)OCCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C	2792.2	Semi standard non polar	33892256
1,21-Heneicosanediol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCCCCCCCCCCCCCCCCCCCO	2935.9	Semi standard non polar	33892256
1,21-Heneicosanediol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C(C)(C)C	3306.8	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 - 1,21-Heneicosanediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-002b-4960000000-52a7c59d8b8ecb8e2da6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,21-Heneicosanediol GC-MS (2 TMS) - 70eV, Positive	splash10-05fr-9764300000-ebec6f723574fce3fadc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,21-Heneicosanediol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,21-Heneicosanediol 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 - 1,21-Heneicosanediol 10V, Positive-QTOF	splash10-01t9-0029000000-e8a8d4739ee0a85604a1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,21-Heneicosanediol 20V, Positive-QTOF	splash10-03fu-2569000000-879804e60f7828018309	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,21-Heneicosanediol 40V, Positive-QTOF	splash10-016r-7790000000-2ea5fbf5c288fbeee842	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,21-Heneicosanediol 10V, Negative-QTOF	splash10-004i-0019000000-445ebc9a777005f8863e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,21-Heneicosanediol 20V, Negative-QTOF	splash10-004i-1049000000-89bd1716e6b6ff58d172	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,21-Heneicosanediol 40V, Negative-QTOF	splash10-004m-7292000000-91227bd0c557be3eed72	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,21-Heneicosanediol 10V, Negative-QTOF	splash10-004i-0009000000-4841eea57191715d7f24	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,21-Heneicosanediol 20V, Negative-QTOF	splash10-004i-0009000000-ce8afac0a2fac85465c7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,21-Heneicosanediol 40V, Negative-QTOF	splash10-004i-3379000000-48a6db87e636ddad91f6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,21-Heneicosanediol 10V, Positive-QTOF	splash10-004i-0019000000-4b34cf7fc7082634a2e8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,21-Heneicosanediol 20V, Positive-QTOF	splash10-01t9-8149000000-a197499285fc860dd651	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,21-Heneicosanediol 40V, Positive-QTOF	splash10-0a4m-9000000000-e200794bb98dc26eccbb	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB003332

KNApSAcK ID

Not Available

Chemspider ID

10801105

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22052859

PDB ID

Not Available

ChEBI ID

Not Available

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)

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 1,21-Heneicosanediol (HMDB0031288)

MOL for HMDB0031288 (1,21-Heneicosanediol)

3D MOL for HMDB0031288 (1,21-Heneicosanediol)

3D SDF for HMDB0031288 (1,21-Heneicosanediol)

3D-SDF for HMDB0031288 (1,21-Heneicosanediol)

PDB for HMDB0031288 (1,21-Heneicosanediol)

3D PDB for HMDB0031288 (1,21-Heneicosanediol)

SMILES for HMDB0031288 (1,21-Heneicosanediol)

INCHI for HMDB0031288 (1,21-Heneicosanediol)

Structure for HMDB0031288 (1,21-Heneicosanediol)

3D Structure for HMDB0031288 (1,21-Heneicosanediol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra