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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:40:36 UTC

Update Date

2022-03-07 02:54:35 UTC

HMDB ID

HMDB0035667

Secondary Accession Numbers

HMDB35667

Metabolite Identification

Common Name

4-Hydroxy-6-docosanone

Description

4-Hydroxy-6-docosanone 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. Based on a literature review a small amount of articles have been published on 4-Hydroxy-6-docosanone.

Structure

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

HMDB0035667
     RDKit          3D
4-Hydroxy-6-docosanone
 68 67  0  0  0  0  0  0  0  0999 V2000
    8.9952   -1.3537    0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5755   -0.9698    1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -1.6570    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522   -1.3177    0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453    0.1698    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0919    0.6857   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8097    2.1559   -0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    2.4527   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    1.7551   -1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921    2.0451   -1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6756    1.5828    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735    1.8332    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7169    1.1134   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4841   -0.3807   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057   -1.0750   -1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397   -0.7881   -0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2299   -1.2426    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333   -0.7757    1.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030   -2.3823    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5615   -1.8083    0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6137   -1.0657    2.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0438   -1.0707   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4010   -0.4536   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4580    0.5533    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3240   -0.8641   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6561   -1.0190    1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9882   -2.4411    0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4022   -1.3326    2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4319    0.1218    1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6990   -2.7667    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090   -1.3891   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4876   -1.9147    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430   -1.6175    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990    0.7251    1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650    0.3260    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1904    0.5167   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5275    0.1364   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5072    2.7027   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290    2.5885   -1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873    3.5646   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281    2.1880    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6302    0.6404   -1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827    1.9872   -2.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871    1.5462   -1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812    3.1643   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734    0.5484    0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    2.2137    1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884    2.9097    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253    1.3912    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429    1.2951    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2296   -2.1751   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693    0.2988   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4638   -1.3291   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2201   -2.9657   -0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8411   -3.0229    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2538   -2.6773    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0389   -0.2857    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3498   -0.2284   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1036   -1.7997   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2079   -1.2041   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5981    0.1207   -1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6345    0.1007    1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5509    1.1651    0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2964    1.2851    0.7550 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
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  9 10  1  0
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 13 14  1  0
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 22 23  1  0
 23 24  1  0
  1 25  1  0
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 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
M  END


  Mrv0541 05061308372D          

 24 23  0  0  0  0            999 V2000
  -10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5191    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401    4.1763    0.0000 O   0  0  0  0  0  0  0  0  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  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
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 13 12  1  0  0  0  0
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 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  4  1  0  0  0  0
 19 17  1  0  0  0  0
 21 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035667

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCC(=O)CC(O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C22H44O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20-21(23)18-4-2/h21,23H,3-20H2,1-2H3

> <INCHI_KEY>
GBEUDUOROXAYDL-UHFFFAOYSA-N

> <FORMULA>
C22H44O2

> <MOLECULAR_WEIGHT>
340.5836

> <EXACT_MASS>
340.334130652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
46.3689456370259

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxydocosan-6-one

> <ALOGPS_LOGP>
8.30

> <JCHEM_LOGP>
7.834207740333332

> <ALOGPS_LOGS>
-6.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.200084886026495

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.082554986217026

> <JCHEM_PKA_STRONGEST_BASIC>
-2.761249158715727

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
105.18109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.76e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxydocosan-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035667
     RDKit          3D
4-Hydroxy-6-docosanone
 68 67  0  0  0  0  0  0  0  0999 V2000
    8.9952   -1.3537    0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5755   -0.9698    1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -1.6570    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522   -1.3177    0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453    0.1698    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0919    0.6857   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8097    2.1559   -0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    2.4527   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    1.7551   -1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921    2.0451   -1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6756    1.5828    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735    1.8332    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7169    1.1134   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4841   -0.3807   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057   -1.0750   -1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397   -0.7881   -0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2299   -1.2426    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333   -0.7757    1.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030   -2.3823    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5615   -1.8083    0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6137   -1.0657    2.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0438   -1.0707   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4010   -0.4536   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4580    0.5533    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3240   -0.8641   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6561   -1.0190    1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9882   -2.4411    0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4022   -1.3326    2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4319    0.1218    1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6990   -2.7667    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090   -1.3891   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4876   -1.9147    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430   -1.6175    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990    0.7251    1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650    0.3260    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1904    0.5167   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5072    2.7027   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290    2.5885   -1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873    3.5646   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281    2.1880    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6302    0.6404   -1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827    1.9872   -2.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871    1.5462   -1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812    3.1643   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734    0.5484    0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    2.2137    1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884    2.9097    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253    1.3912    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429    1.2951    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847    1.5008   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661   -0.7805    0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -0.5777   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1764   -0.6520   -2.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296   -2.1751   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693    0.2988   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4638   -1.3291   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2201   -2.9657   -0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8411   -3.0229    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2538   -2.6773    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0389   -0.2857    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3498   -0.2284   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1036   -1.7997   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2079   -1.2041   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5981    0.1207   -1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6345    0.1007    1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5509    1.1651    0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2964    1.2851    0.7550 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  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  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     -18.837   9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.170  10.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.504  10.106   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.836   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -16.170   9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.836  10.106   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.503   9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.169  10.106   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.835   9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.502  10.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.168   9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.834  10.106   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.501   9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.167  10.106   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.833   9.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.499  10.106   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.166   9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.503  10.106   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.168  10.106   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.835  10.106   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.169   9.336   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.502   9.336   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.169   7.796   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.502   7.796   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   18                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   19                                                       
CONECT   18    4   21                                                       
CONECT   19   17   22                                                       
CONECT   20   21   22                                                       
CONECT   21   18   20   23                                                  
CONECT   22   19   20   24                                                  
CONECT   23   21                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0035667
HETATM    1  C1  UNL     1       8.995  -1.354   0.910  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.576  -0.970   1.287  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.570  -1.657   0.385  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.152  -1.318   0.718  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.845   0.170   0.616  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.092   0.686  -0.776  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.810   2.156  -0.824  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.394   2.453  -0.448  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.443   1.755  -1.384  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.992   2.045  -1.075  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.676   1.583   0.305  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.773   1.833   0.681  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.717   1.113  -0.262  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.484  -0.381  -0.213  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.406  -1.075  -1.177  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.840  -0.788  -0.836  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.230  -1.243   0.512  1.00  0.00           C  
HETATM   18  O1  UNL     1      -3.833  -0.776   1.557  1.00  0.00           O  
HETATM   19  C18 UNL     1      -5.203  -2.382   0.631  1.00  0.00           C  
HETATM   20  C19 UNL     1      -6.562  -1.808   0.899  1.00  0.00           C  
HETATM   21  O2  UNL     1      -6.614  -1.066   2.057  1.00  0.00           O  
HETATM   22  C20 UNL     1      -7.044  -1.071  -0.322  1.00  0.00           C  
HETATM   23  C21 UNL     1      -8.401  -0.454  -0.160  1.00  0.00           C  
HETATM   24  C22 UNL     1      -8.458   0.553   0.953  1.00  0.00           C  
HETATM   25  H1  UNL     1       9.324  -0.864  -0.031  1.00  0.00           H  
HETATM   26  H2  UNL     1       9.656  -1.019   1.723  1.00  0.00           H  
HETATM   27  H3  UNL     1       8.988  -2.441   0.743  1.00  0.00           H  
HETATM   28  H4  UNL     1       7.402  -1.333   2.318  1.00  0.00           H  
HETATM   29  H5  UNL     1       7.432   0.122   1.285  1.00  0.00           H  
HETATM   30  H6  UNL     1       6.699  -2.767   0.433  1.00  0.00           H  
HETATM   31  H7  UNL     1       6.809  -1.389  -0.660  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.488  -1.915   0.078  1.00  0.00           H  
HETATM   33  H9  UNL     1       4.943  -1.617   1.775  1.00  0.00           H  
HETATM   34  H10 UNL     1       5.499   0.725   1.311  1.00  0.00           H  
HETATM   35  H11 UNL     1       3.765   0.326   0.879  1.00  0.00           H  
HETATM   36  H12 UNL     1       6.190   0.517  -1.021  1.00  0.00           H  
HETATM   37  H13 UNL     1       4.527   0.136  -1.557  1.00  0.00           H  
HETATM   38  H14 UNL     1       5.507   2.703  -0.117  1.00  0.00           H  
HETATM   39  H15 UNL     1       5.029   2.588  -1.831  1.00  0.00           H  
HETATM   40  H16 UNL     1       3.187   3.565  -0.489  1.00  0.00           H  
HETATM   41  H17 UNL     1       3.228   2.188   0.597  1.00  0.00           H  
HETATM   42  H18 UNL     1       2.630   0.640  -1.308  1.00  0.00           H  
HETATM   43  H19 UNL     1       2.683   1.987  -2.452  1.00  0.00           H  
HETATM   44  H20 UNL     1       0.387   1.546  -1.860  1.00  0.00           H  
HETATM   45  H21 UNL     1       0.881   3.164  -1.123  1.00  0.00           H  
HETATM   46  H22 UNL     1       0.973   0.548   0.453  1.00  0.00           H  
HETATM   47  H23 UNL     1       1.265   2.214   1.022  1.00  0.00           H  
HETATM   48  H24 UNL     1      -0.988   2.910   0.757  1.00  0.00           H  
HETATM   49  H25 UNL     1      -0.925   1.391   1.686  1.00  0.00           H  
HETATM   50  H26 UNL     1      -2.743   1.295   0.136  1.00  0.00           H  
HETATM   51  H27 UNL     1      -1.685   1.501  -1.279  1.00  0.00           H  
HETATM   52  H28 UNL     1      -1.666  -0.781   0.797  1.00  0.00           H  
HETATM   53  H29 UNL     1      -0.434  -0.578  -0.547  1.00  0.00           H  
HETATM   54  H30 UNL     1      -2.176  -0.652  -2.189  1.00  0.00           H  
HETATM   55  H31 UNL     1      -2.230  -2.175  -1.171  1.00  0.00           H  
HETATM   56  H32 UNL     1      -4.069   0.299  -0.989  1.00  0.00           H  
HETATM   57  H33 UNL     1      -4.464  -1.329  -1.603  1.00  0.00           H  
HETATM   58  H34 UNL     1      -5.220  -2.966  -0.314  1.00  0.00           H  
HETATM   59  H35 UNL     1      -4.841  -3.023   1.457  1.00  0.00           H  
HETATM   60  H36 UNL     1      -7.254  -2.677   1.017  1.00  0.00           H  
HETATM   61  H37 UNL     1      -6.039  -0.286   2.101  1.00  0.00           H  
HETATM   62  H38 UNL     1      -6.350  -0.228  -0.572  1.00  0.00           H  
HETATM   63  H39 UNL     1      -7.104  -1.800  -1.153  1.00  0.00           H  
HETATM   64  H40 UNL     1      -9.208  -1.204  -0.025  1.00  0.00           H  
HETATM   65  H41 UNL     1      -8.598   0.121  -1.110  1.00  0.00           H  
HETATM   66  H42 UNL     1      -8.634   0.101   1.938  1.00  0.00           H  
HETATM   67  H43 UNL     1      -7.551   1.165   0.954  1.00  0.00           H  
HETATM   68  H44 UNL     1      -9.296   1.285   0.755  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9   40   41
CONECT    9   10   42   43
CONECT   10   11   44   45
CONECT   11   12   46   47
CONECT   12   13   48   49
CONECT   13   14   50   51
CONECT   14   15   52   53
CONECT   15   16   54   55
CONECT   16   17   56   57
CONECT   17   18   18   19
CONECT   19   20   58   59
CONECT   20   21   22   60
CONECT   21   61
CONECT   22   23   62   63
CONECT   23   24   64   65
CONECT   24   66   67   68
END

HMDB0035667
     RDKit          3D
4-Hydroxy-6-docosanone
 68 67  0  0  0  0  0  0  0  0999 V2000
    8.9952   -1.3537    0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5755   -0.9698    1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -1.6570    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522   -1.3177    0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453    0.1698    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0919    0.6857   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8097    2.1559   -0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    2.4527   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    1.7551   -1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921    2.0451   -1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6756    1.5828    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735    1.8332    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7169    1.1134   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4841   -0.3807   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057   -1.0750   -1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8397   -0.7881   -0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2299   -1.2426    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333   -0.7757    1.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030   -2.3823    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5615   -1.8083    0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6137   -1.0657    2.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0438   -1.0707   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4010   -0.4536   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4580    0.5533    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3240   -0.8641   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6561   -1.0190    1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9882   -2.4411    0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4022   -1.3326    2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4319    0.1218    1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6990   -2.7667    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090   -1.3891   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4876   -1.9147    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430   -1.6175    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990    0.7251    1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650    0.3260    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1904    0.5167   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5275    0.1364   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5072    2.7027   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290    2.5885   -1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873    3.5646   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281    2.1880    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6302    0.6404   -1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827    1.9872   -2.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871    1.5462   -1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812    3.1643   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734    0.5484    0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    2.2137    1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884    2.9097    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253    1.3912    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429    1.2951    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847    1.5008   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661   -0.7805    0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -0.5777   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1764   -0.6520   -2.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296   -2.1751   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693    0.2988   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4638   -1.3291   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2201   -2.9657   -0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8411   -3.0229    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2538   -2.6773    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0389   -0.2857    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3498   -0.2284   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1036   -1.7997   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2079   -1.2041   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5981    0.1207   -1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6345    0.1007    1.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5509    1.1651    0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2964    1.2851    0.7550 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  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₄₄O₂

Average Molecular Weight

340.5836

Monoisotopic Molecular Weight

340.334130652

IUPAC Name

4-hydroxydocosan-6-one

Traditional Name

4-hydroxydocosan-6-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCC(=O)CC(O)CCC

InChI Identifier

InChI=1S/C22H44O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20-21(23)18-4-2/h21,23H,3-20H2,1-2H3

InChI Key

GBEUDUOROXAYDL-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
Beta-hydroxy ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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: HMDB0035667)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035667)

Source

Endogenous

Endogenous (HMDB: HMDB0035667)

Animal

Animal (HMDB: HMDB0035667)

Exogenous

Food

Food (HMDB: HMDB0035667)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0035667)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035667)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035667)

Lipid metabolism pathway (HMDB: HMDB0035667)

Cellular process

Cell signaling (HMDB: HMDB0035667)

Biochemical process

Lipid transport (HMDB: HMDB0035667)

Role

Biological role

Energy source (HMDB: HMDB0035667)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035667)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	9.8e-05 g/L	ALOGPS
logP	8.3	ALOGPS
logP	7.83	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	15.08	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	105.18 m³·mol⁻¹	ChemAxon
Polarizability	46.37 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]+	192.897	31661259
DarkChem	[M-H]-	192.12	31661259
DeepCCS	[M+H]+	191.139	30932474
DeepCCS	[M-H]-	188.589	30932474
DeepCCS	[M-2H]-	221.915	30932474
DeepCCS	[M+Na]+	198.21	30932474
AllCCS	[M+H]+	204.2	32859911
AllCCS	[M+H-H2O]+	201.7	32859911
AllCCS	[M+NH4]+	206.6	32859911
AllCCS	[M+Na]+	207.2	32859911
AllCCS	[M-H]-	193.0	32859911
AllCCS	[M+Na-2H]-	195.0	32859911
AllCCS	[M+HCOO]-	197.3	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.	11.63 minutes	32390414
Predicted by Siyang on May 30, 2022	26.8338 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.37 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	42.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3465.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	740.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	294.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	356.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	651.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1211.7 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	1062.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	91.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2501.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	698.1 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	2260.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	847.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	566.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	582.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	591.7 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	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxy-6-docosanone	CCCCCCCCCCCCCCCCC(=O)CC(O)CCC	3205.2	Standard polar	33892256
4-Hydroxy-6-docosanone	CCCCCCCCCCCCCCCCC(=O)CC(O)CCC	2506.8	Standard non polar	33892256
4-Hydroxy-6-docosanone	CCCCCCCCCCCCCCCCC(=O)CC(O)CCC	2536.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxy-6-docosanone,1TMS,isomer #1	CCCCCCCCCCCCCCCCC(=O)CC(CCC)O[Si](C)(C)C	2540.3	Semi standard non polar	33892256
4-Hydroxy-6-docosanone,1TMS,isomer #2	CCCCCCCCCCCCCCCCC(=CC(O)CCC)O[Si](C)(C)C	2620.2	Semi standard non polar	33892256
4-Hydroxy-6-docosanone,1TMS,isomer #3	CCCCCCCCCCCCCCCC=C(CC(O)CCC)O[Si](C)(C)C	2678.4	Semi standard non polar	33892256
4-Hydroxy-6-docosanone,2TMS,isomer #1	CCCCCCCCCCCCCCCCC(=CC(CCC)O[Si](C)(C)C)O[Si](C)(C)C	2681.3	Semi standard non polar	33892256
4-Hydroxy-6-docosanone,2TMS,isomer #1	CCCCCCCCCCCCCCCCC(=CC(CCC)O[Si](C)(C)C)O[Si](C)(C)C	2606.5	Standard non polar	33892256
4-Hydroxy-6-docosanone,2TMS,isomer #2	CCCCCCCCCCCCCCCC=C(CC(CCC)O[Si](C)(C)C)O[Si](C)(C)C	2674.4	Semi standard non polar	33892256
4-Hydroxy-6-docosanone,2TMS,isomer #2	CCCCCCCCCCCCCCCC=C(CC(CCC)O[Si](C)(C)C)O[Si](C)(C)C	2640.7	Standard non polar	33892256
4-Hydroxy-6-docosanone,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCC(=O)CC(CCC)O[Si](C)(C)C(C)(C)C	2823.6	Semi standard non polar	33892256
4-Hydroxy-6-docosanone,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCC(=CC(O)CCC)O[Si](C)(C)C(C)(C)C	2894.1	Semi standard non polar	33892256
4-Hydroxy-6-docosanone,1TBDMS,isomer #3	CCCCCCCCCCCCCCCC=C(CC(O)CCC)O[Si](C)(C)C(C)(C)C	2926.0	Semi standard non polar	33892256
4-Hydroxy-6-docosanone,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCC(=CC(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3188.2	Semi standard non polar	33892256
4-Hydroxy-6-docosanone,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCC(=CC(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2920.0	Standard non polar	33892256
4-Hydroxy-6-docosanone,2TBDMS,isomer #2	CCCCCCCCCCCCCCCC=C(CC(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3154.7	Semi standard non polar	33892256
4-Hydroxy-6-docosanone,2TBDMS,isomer #2	CCCCCCCCCCCCCCCC=C(CC(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2960.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-6-docosanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-01b9-6941000000-a5c9878d33d4e192298a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-6-docosanone GC-MS (1 TMS) - 70eV, Positive	splash10-000i-5932000000-3948ccc1057905ef99a0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-6-docosanone 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 - 4-Hydroxy-6-docosanone 10V, Positive-QTOF	splash10-00dl-1019000000-c44829e831f9231ffeb5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-docosanone 20V, Positive-QTOF	splash10-0kmi-6494000000-74001e65c7c4a45f8e72	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-docosanone 40V, Positive-QTOF	splash10-054o-9680000000-5c11e6efaf020d182d21	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-docosanone 10V, Negative-QTOF	splash10-000i-0019000000-a42630a1a4189157655e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-docosanone 20V, Negative-QTOF	splash10-01bi-7196000000-901410e6cd4aa01b5a5f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-docosanone 40V, Negative-QTOF	splash10-0aor-9030000000-facc0c222d50461aee30	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-docosanone 10V, Positive-QTOF	splash10-006x-3009000000-822798f70cc7ec4a6266	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-docosanone 20V, Positive-QTOF	splash10-0596-9214000000-0b062bb78f7b765d35a0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-docosanone 40V, Positive-QTOF	splash10-0a4l-9000000000-d0c894f89eccceb8b022	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-docosanone 10V, Negative-QTOF	splash10-000i-0009000000-ab00cf0a08bd67145ba7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-docosanone 20V, Negative-QTOF	splash10-00kr-9156000000-e460c49e8f5e24c647b9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-docosanone 40V, Negative-QTOF	splash10-00di-9021000000-49c7a9556e391625e586	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

FDB014383

KNApSAcK ID

Not Available

Chemspider ID

35013978

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751834

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 4-Hydroxy-6-docosanone (HMDB0035667)

MOL for HMDB0035667 (4-Hydroxy-6-docosanone)

3D MOL for HMDB0035667 (4-Hydroxy-6-docosanone)

3D SDF for HMDB0035667 (4-Hydroxy-6-docosanone)

3D-SDF for HMDB0035667 (4-Hydroxy-6-docosanone)

PDB for HMDB0035667 (4-Hydroxy-6-docosanone)

3D PDB for HMDB0035667 (4-Hydroxy-6-docosanone)

SMILES for HMDB0035667 (4-Hydroxy-6-docosanone)

INCHI for HMDB0035667 (4-Hydroxy-6-docosanone)

Structure for HMDB0035667 (4-Hydroxy-6-docosanone)

3D Structure for HMDB0035667 (4-Hydroxy-6-docosanone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra