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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:40:56 UTC

Update Date

2022-03-07 02:54:35 UTC

HMDB ID

HMDB0035673

Secondary Accession Numbers

HMDB35673

Metabolite Identification

Common Name

4-Hydroxy-6-eicosanone

Description

4-Hydroxy-6-eicosanone 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-eicosanone.

Structure

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

HMDB0035673
     RDKit          3D
4-Hydroxy-6-eicosanone
 62 61  0  0  0  0  0  0  0  0999 V2000
   -7.7137    0.6799   -1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0215    0.9828    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7284    1.0159    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0745   -0.3293    0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7924   -0.3935    1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7915    0.5984    1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305    0.5169    1.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8772   -0.8294    1.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5224   -1.2111    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856   -0.2445   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -0.1538    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.8360   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170    0.4210   -1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5074   -0.9110   -1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -1.2271   -1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848   -2.3266   -1.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320   -0.4617   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0126   -1.1084   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -2.3717    0.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7999   -0.2806    0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405    1.1183    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7928    1.0929   -0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3522    1.3673   -2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9796   -0.3585   -1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6566    0.9207   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5502    1.9256    0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6249    0.1355    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0476    1.8016    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9621    1.2579    1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7863   -1.0743    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9060   -0.5657   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0754   -0.1458    2.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3694   -1.4276    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1887    1.6508    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5561    0.4782   -0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8003    0.7185    2.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432    1.3172    1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447   -0.7820    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340   -1.6375    2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -2.2053    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376   -1.3672   -0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197   -0.5968   -1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223    0.7790   -0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692    0.1197    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382   -1.1384    0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691    1.8522   -0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682    1.0077    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    1.2371   -2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9655    0.4682   -2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429   -1.0942   -2.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430   -1.6609   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177   -0.5229    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8052    0.5795   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315   -1.1897   -1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3941   -2.9995   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7873   -0.7504    1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2070   -0.2111    1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7005    1.6402    1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745    1.7624    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1069    1.2417   -1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5129    1.9344   -0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3341    0.1189   -1.0156 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  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
M  END


  Mrv0541 05061308382D          

 22 21  0  0  0  0            999 V2000
   -8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7210    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    3.4618    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
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  4  1  0  0  0  0
 17 15  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035673

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20(22)18-19(21)16-4-2/h19,21H,3-18H2,1-2H3

> <INCHI_KEY>
SGLIGOVXSAHBRY-UHFFFAOYSA-N

> <FORMULA>
C20H40O2

> <MOLECULAR_WEIGHT>
312.5304

> <EXACT_MASS>
312.302830524

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
42.06335771388876

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxyicosan-6-one

> <ALOGPS_LOGP>
7.44

> <JCHEM_LOGP>
6.945070410333331

> <ALOGPS_LOGS>
-6.12

> <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>
95.97909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxyicosan-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035673
     RDKit          3D
4-Hydroxy-6-eicosanone
 62 61  0  0  0  0  0  0  0  0999 V2000
   -7.7137    0.6799   -1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0215    0.9828    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7284    1.0159    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0745   -0.3293    0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7924   -0.3935    1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7915    0.5984    1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305    0.5169    1.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8772   -0.8294    1.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5224   -1.2111    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856   -0.2445   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -0.1538    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.8360   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170    0.4210   -1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5074   -0.9110   -1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -1.2271   -1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848   -2.3266   -1.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320   -0.4617   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0126   -1.1084   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -2.3717    0.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7999   -0.2806    0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405    1.1183    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7928    1.0929   -0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3522    1.3673   -2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9796   -0.3585   -1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6566    0.9207   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5502    1.9256    0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6249    0.1355    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0476    1.8016    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9621    1.2579    1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7863   -1.0743    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9060   -0.5657   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0754   -0.1458    2.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3694   -1.4276    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1887    1.6508    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5561    0.4782   -0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8003    0.7185    2.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432    1.3172    1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447   -0.7820    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340   -1.6375    2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -2.2053    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376   -1.3672   -0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197   -0.5968   -1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223    0.7790   -0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692    0.1197    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382   -1.1384    0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691    1.8522   -0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682    1.0077    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    1.2371   -2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9655    0.4682   -2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429   -1.0942   -2.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430   -1.6609   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177   -0.5229    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8052    0.5795   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315   -1.1897   -1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3941   -2.9995   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7873   -0.7504    1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2070   -0.2111    1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7005    1.6402    1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745    1.7624    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1069    1.2417   -1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5129    1.9344   -0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3341    0.1189   -1.0156 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  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  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     -16.527   8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.813   8.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -15.194   8.772   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.479   8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.860   8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.526   8.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.193   8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.859   8.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.525   8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.192   8.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.858   8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.524   8.772   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.191   8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.857   8.772   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.523   8.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.145   8.772   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.811   8.772   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.478   8.772   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.812   8.002   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.144   8.002   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.812   6.462   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.144   6.462   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   16                                                       
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   17                                                       
CONECT   16    4   19                                                       
CONECT   17   15   20                                                       
CONECT   18   19   20                                                       
CONECT   19   16   18   21                                                  
CONECT   20   17   18   22                                                  
CONECT   21   19                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0035673
HETATM    1  C1  UNL     1      -7.714   0.680  -1.412  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.021   0.983   0.029  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.728   1.016   0.833  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.074  -0.329   0.719  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.792  -0.394   1.502  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.792   0.598   1.030  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.530   0.517   1.826  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.877  -0.829   1.730  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.522  -1.211   0.342  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.586  -0.245  -0.293  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.691  -0.154   0.446  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.620   0.836  -0.225  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.917   0.421  -1.618  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.507  -0.911  -1.830  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.808  -1.227  -1.248  1.00  0.00           C  
HETATM   16  O1  UNL     1       4.285  -2.327  -1.608  1.00  0.00           O  
HETATM   17  C16 UNL     1       4.632  -0.462  -0.317  1.00  0.00           C  
HETATM   18  C17 UNL     1       6.013  -1.108  -0.121  1.00  0.00           C  
HETATM   19  O2  UNL     1       5.775  -2.372   0.382  1.00  0.00           O  
HETATM   20  C18 UNL     1       6.800  -0.281   0.823  1.00  0.00           C  
HETATM   21  C19 UNL     1       7.041   1.118   0.373  1.00  0.00           C  
HETATM   22  C20 UNL     1       7.793   1.093  -0.943  1.00  0.00           C  
HETATM   23  H1  UNL     1      -8.352   1.367  -2.035  1.00  0.00           H  
HETATM   24  H2  UNL     1      -7.980  -0.359  -1.710  1.00  0.00           H  
HETATM   25  H3  UNL     1      -6.657   0.921  -1.631  1.00  0.00           H  
HETATM   26  H4  UNL     1      -8.550   1.926   0.165  1.00  0.00           H  
HETATM   27  H5  UNL     1      -8.625   0.136   0.439  1.00  0.00           H  
HETATM   28  H6  UNL     1      -6.048   1.802   0.447  1.00  0.00           H  
HETATM   29  H7  UNL     1      -6.962   1.258   1.887  1.00  0.00           H  
HETATM   30  H8  UNL     1      -6.786  -1.074   1.173  1.00  0.00           H  
HETATM   31  H9  UNL     1      -5.906  -0.566  -0.357  1.00  0.00           H  
HETATM   32  H10 UNL     1      -5.075  -0.146   2.567  1.00  0.00           H  
HETATM   33  H11 UNL     1      -4.369  -1.428   1.484  1.00  0.00           H  
HETATM   34  H12 UNL     1      -4.189   1.651   1.091  1.00  0.00           H  
HETATM   35  H13 UNL     1      -3.556   0.478  -0.067  1.00  0.00           H  
HETATM   36  H14 UNL     1      -2.800   0.719   2.888  1.00  0.00           H  
HETATM   37  H15 UNL     1      -1.843   1.317   1.478  1.00  0.00           H  
HETATM   38  H16 UNL     1      -0.945  -0.782   2.367  1.00  0.00           H  
HETATM   39  H17 UNL     1      -2.534  -1.638   2.138  1.00  0.00           H  
HETATM   40  H18 UNL     1      -0.991  -2.205   0.402  1.00  0.00           H  
HETATM   41  H19 UNL     1      -2.438  -1.367  -0.292  1.00  0.00           H  
HETATM   42  H20 UNL     1      -0.420  -0.597  -1.356  1.00  0.00           H  
HETATM   43  H21 UNL     1      -1.022   0.779  -0.398  1.00  0.00           H  
HETATM   44  H22 UNL     1       0.569   0.120   1.521  1.00  0.00           H  
HETATM   45  H23 UNL     1       1.238  -1.138   0.457  1.00  0.00           H  
HETATM   46  H24 UNL     1       1.069   1.852  -0.272  1.00  0.00           H  
HETATM   47  H25 UNL     1       2.468   1.008   0.439  1.00  0.00           H  
HETATM   48  H26 UNL     1       2.536   1.237  -2.149  1.00  0.00           H  
HETATM   49  H27 UNL     1       0.965   0.468  -2.219  1.00  0.00           H  
HETATM   50  H28 UNL     1       2.543  -1.094  -2.948  1.00  0.00           H  
HETATM   51  H29 UNL     1       1.743  -1.661  -1.429  1.00  0.00           H  
HETATM   52  H30 UNL     1       4.118  -0.523   0.696  1.00  0.00           H  
HETATM   53  H31 UNL     1       4.805   0.579  -0.573  1.00  0.00           H  
HETATM   54  H32 UNL     1       6.531  -1.190  -1.110  1.00  0.00           H  
HETATM   55  H33 UNL     1       6.394  -3.000  -0.068  1.00  0.00           H  
HETATM   56  H34 UNL     1       7.787  -0.750   1.049  1.00  0.00           H  
HETATM   57  H35 UNL     1       6.207  -0.211   1.778  1.00  0.00           H  
HETATM   58  H36 UNL     1       7.700   1.640   1.134  1.00  0.00           H  
HETATM   59  H37 UNL     1       6.175   1.762   0.263  1.00  0.00           H  
HETATM   60  H38 UNL     1       7.107   1.242  -1.806  1.00  0.00           H  
HETATM   61  H39 UNL     1       8.513   1.934  -0.927  1.00  0.00           H  
HETATM   62  H40 UNL     1       8.334   0.119  -1.016  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   40   41
CONECT   10   11   42   43
CONECT   11   12   44   45
CONECT   12   13   46   47
CONECT   13   14   48   49
CONECT   14   15   50   51
CONECT   15   16   16   17
CONECT   17   18   52   53
CONECT   18   19   20   54
CONECT   19   55
CONECT   20   21   56   57
CONECT   21   22   58   59
CONECT   22   60   61   62
END

HMDB0035673
     RDKit          3D
4-Hydroxy-6-eicosanone
 62 61  0  0  0  0  0  0  0  0999 V2000
   -7.7137    0.6799   -1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0215    0.9828    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7284    1.0159    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0745   -0.3293    0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7924   -0.3935    1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7915    0.5984    1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305    0.5169    1.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8772   -0.8294    1.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5224   -1.2111    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856   -0.2445   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -0.1538    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.8360   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170    0.4210   -1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5074   -0.9110   -1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -1.2271   -1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848   -2.3266   -1.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320   -0.4617   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0126   -1.1084   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -2.3717    0.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7999   -0.2806    0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405    1.1183    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7928    1.0929   -0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3522    1.3673   -2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9796   -0.3585   -1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6566    0.9207   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5502    1.9256    0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6249    0.1355    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0476    1.8016    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9621    1.2579    1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7863   -1.0743    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9060   -0.5657   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0754   -0.1458    2.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3694   -1.4276    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1887    1.6508    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5561    0.4782   -0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8003    0.7185    2.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432    1.3172    1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447   -0.7820    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340   -1.6375    2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -2.2053    0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376   -1.3672   -0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197   -0.5968   -1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223    0.7790   -0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692    0.1197    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382   -1.1384    0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691    1.8522   -0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682    1.0077    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    1.2371   -2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9655    0.4682   -2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429   -1.0942   -2.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430   -1.6609   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177   -0.5229    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8052    0.5795   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315   -1.1897   -1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3941   -2.9995   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7873   -0.7504    1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2070   -0.2111    1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7005    1.6402    1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745    1.7624    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1069    1.2417   -1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5129    1.9344   -0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3341    0.1189   -1.0156 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  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₄₀O₂

Average Molecular Weight

312.5304

Monoisotopic Molecular Weight

312.302830524

IUPAC Name

4-hydroxyicosan-6-one

Traditional Name

4-hydroxyicosan-6-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC(=O)CC(O)CCC

InChI Identifier

InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20(22)18-19(21)16-4-2/h19,21H,3-18H2,1-2H3

InChI Key

SGLIGOVXSAHBRY-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

Cytoplasm (HMDB: HMDB0035673)
Cell membrane (HMDB: HMDB0035673)

Biofluid or Excreta

Urine (HMDB: HMDB0035673)

Cellular substructure

Extracellular (HMDB: HMDB0035673)
Membrane (HMDB: HMDB0035673)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035673)

Source

Endogenous

Endogenous (HMDB: HMDB0035673)

Animal

Animal (HMDB: HMDB0035673)

Exogenous

Food

Food (HMDB: HMDB0035673)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035673)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035673)

Cellular process

Cell signaling (HMDB: HMDB0035673)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035673)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035673)

Nutrient

Nutrient (HMDB: HMDB0035673)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035673)

Emulsifier (HMDB: HMDB0035673)

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	0.00024 g/L	ALOGPS
logP	7.44	ALOGPS
logP	6.95	ChemAxon
logS	-6.1	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	17	ChemAxon
Refractivity	95.98 m³·mol⁻¹	ChemAxon
Polarizability	42.06 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]+	184.171	31661259
DarkChem	[M-H]-	184.158	31661259
DeepCCS	[M+H]+	183.6	30932474
DeepCCS	[M-H]-	181.05	30932474
DeepCCS	[M-2H]-	215.322	30932474
DeepCCS	[M+Na]+	191.612	30932474
AllCCS	[M+H]+	194.5	32859911
AllCCS	[M+H-H2O]+	191.7	32859911
AllCCS	[M+NH4]+	197.0	32859911
AllCCS	[M+Na]+	197.7	32859911
AllCCS	[M-H]-	186.5	32859911
AllCCS	[M+Na-2H]-	188.1	32859911
AllCCS	[M+HCOO]-	190.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxy-6-eicosanone	CCCCCCCCCCCCCCC(=O)CC(O)CCC	3212.1	Standard polar	33892256
4-Hydroxy-6-eicosanone	CCCCCCCCCCCCCCC(=O)CC(O)CCC	2289.0	Standard non polar	33892256
4-Hydroxy-6-eicosanone	CCCCCCCCCCCCCCC(=O)CC(O)CCC	2330.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxy-6-eicosanone,1TMS,isomer #1	CCCCCCCCCCCCCCC(=O)CC(CCC)O[Si](C)(C)C	2339.5	Semi standard non polar	33892256
4-Hydroxy-6-eicosanone,1TMS,isomer #2	CCCCCCCCCCCCCCC(=CC(O)CCC)O[Si](C)(C)C	2426.1	Semi standard non polar	33892256
4-Hydroxy-6-eicosanone,1TMS,isomer #3	CCCCCCCCCCCCCC=C(CC(O)CCC)O[Si](C)(C)C	2479.8	Semi standard non polar	33892256
4-Hydroxy-6-eicosanone,2TMS,isomer #1	CCCCCCCCCCCCCCC(=CC(CCC)O[Si](C)(C)C)O[Si](C)(C)C	2489.4	Semi standard non polar	33892256
4-Hydroxy-6-eicosanone,2TMS,isomer #1	CCCCCCCCCCCCCCC(=CC(CCC)O[Si](C)(C)C)O[Si](C)(C)C	2426.8	Standard non polar	33892256
4-Hydroxy-6-eicosanone,2TMS,isomer #2	CCCCCCCCCCCCCC=C(CC(CCC)O[Si](C)(C)C)O[Si](C)(C)C	2481.7	Semi standard non polar	33892256
4-Hydroxy-6-eicosanone,2TMS,isomer #2	CCCCCCCCCCCCCC=C(CC(CCC)O[Si](C)(C)C)O[Si](C)(C)C	2461.1	Standard non polar	33892256
4-Hydroxy-6-eicosanone,1TBDMS,isomer #1	CCCCCCCCCCCCCCC(=O)CC(CCC)O[Si](C)(C)C(C)(C)C	2612.5	Semi standard non polar	33892256
4-Hydroxy-6-eicosanone,1TBDMS,isomer #2	CCCCCCCCCCCCCCC(=CC(O)CCC)O[Si](C)(C)C(C)(C)C	2680.4	Semi standard non polar	33892256
4-Hydroxy-6-eicosanone,1TBDMS,isomer #3	CCCCCCCCCCCCCC=C(CC(O)CCC)O[Si](C)(C)C(C)(C)C	2718.7	Semi standard non polar	33892256
4-Hydroxy-6-eicosanone,2TBDMS,isomer #1	CCCCCCCCCCCCCCC(=CC(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2984.5	Semi standard non polar	33892256
4-Hydroxy-6-eicosanone,2TBDMS,isomer #1	CCCCCCCCCCCCCCC(=CC(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2748.2	Standard non polar	33892256
4-Hydroxy-6-eicosanone,2TBDMS,isomer #2	CCCCCCCCCCCCCC=C(CC(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2954.9	Semi standard non polar	33892256
4-Hydroxy-6-eicosanone,2TBDMS,isomer #2	CCCCCCCCCCCCCC=C(CC(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2789.4	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-eicosanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-6940000000-fbb1424ffa7b601f66ed	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-6-eicosanone GC-MS (1 TMS) - 70eV, Positive	splash10-000i-5912000000-f8ab6a1adfa5fb5ef571	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-6-eicosanone 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-eicosanone 10V, Positive-QTOF	splash10-01ot-1195000000-a5d4542fd64587f6e5d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-eicosanone 20V, Positive-QTOF	splash10-002b-8691000000-949aad5c85af956bb872	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-eicosanone 40V, Positive-QTOF	splash10-052f-9620000000-fe99bca8f164c9eb13d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-eicosanone 10V, Negative-QTOF	splash10-03di-1049000000-0293b935fac72aa28502	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-eicosanone 20V, Negative-QTOF	splash10-01w0-6293000000-8eeee47a9d1751ef01ee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-eicosanone 40V, Negative-QTOF	splash10-0a4u-9220000000-8137a9687167166c7729	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-eicosanone 10V, Positive-QTOF	splash10-03dj-5079000000-51bdf71116291e257025	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-eicosanone 20V, Positive-QTOF	splash10-0bvm-9221000000-13d36af7b9bcfaabac10	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-eicosanone 40V, Positive-QTOF	splash10-0a4l-9000000000-f5323c48ca5136190694	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-eicosanone 10V, Negative-QTOF	splash10-03di-0009000000-0629a49f62da21fdd5b1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-eicosanone 20V, Negative-QTOF	splash10-01p9-9165000000-87971c9430ded1e5493b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-eicosanone 40V, Negative-QTOF	splash10-05fr-9120000000-9caff6742bea90bff703	2021-09-22	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

FDB014389

KNApSAcK ID

Not Available

Chemspider ID

35013984

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751840

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-eicosanone (HMDB0035673)

MOL for HMDB0035673 (4-Hydroxy-6-eicosanone)

3D MOL for HMDB0035673 (4-Hydroxy-6-eicosanone)

3D SDF for HMDB0035673 (4-Hydroxy-6-eicosanone)

3D-SDF for HMDB0035673 (4-Hydroxy-6-eicosanone)

PDB for HMDB0035673 (4-Hydroxy-6-eicosanone)

3D PDB for HMDB0035673 (4-Hydroxy-6-eicosanone)

SMILES for HMDB0035673 (4-Hydroxy-6-eicosanone)

INCHI for HMDB0035673 (4-Hydroxy-6-eicosanone)

Structure for HMDB0035673 (4-Hydroxy-6-eicosanone)

3D Structure for HMDB0035673 (4-Hydroxy-6-eicosanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra