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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:05:46 UTC

Update Date

2022-03-07 02:54:03 UTC

HMDB ID

HMDB0034290

Secondary Accession Numbers

HMDB34290

Metabolite Identification

Common Name

1,28-Octacosanediol

Description

1,28-Octacosanediol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, 1,28-octacosanediol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on 1,28-Octacosanediol.

Structure

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


  Mrv0541 05061307422D          

 30 29  0  0  0  0            999 V2000
   10.1131    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8276    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2565    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9710    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3999    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2578    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9723    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6868    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1157    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  1  0  0  0  0
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  6  4  1  0  0  0  0
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 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
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 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
M  END

HMDB0034290
     RDKit          3D
1,28-Octacosanediol
 88 87  0  0  0  0  0  0  0  0999 V2000
  -10.8477    2.3816    1.9468 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0611    3.3499    1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2165    2.9333    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1696    1.8927    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7674    0.6085    0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8498   -0.5178    1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061307422D          

 30 29  0  0  0  0            999 V2000
   10.1131    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034290

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C28H58O2/c29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30/h29-30H,1-28H2

> <INCHI_KEY>
MOGIDESHHYPDTP-UHFFFAOYSA-N

> <FORMULA>
C28H58O2

> <MOLECULAR_WEIGHT>
426.7589

> <EXACT_MASS>
426.4436811

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
61.17412208690175

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octacosane-1,28-diol

> <ALOGPS_LOGP>
9.70

> <JCHEM_LOGP>
10.038291289333333

> <ALOGPS_LOGS>
-7.22

> <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>
134.48760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octacosane-1,28-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034290
     RDKit          3D
1,28-Octacosanediol
 88 87  0  0  0  0  0  0  0  0999 V2000
  -10.8477    2.3816    1.9468 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0611    3.3499    1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2165    2.9333    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1696    1.8927    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7674    0.6085    0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8498   -0.5178    1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0439   -1.1410    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0402   -0.3703   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030    0.3018    0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0176    1.0690   -0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111    0.1096   -1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    0.9330   -2.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135    0.0281   -3.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527   -1.0400   -2.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.3934   -1.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -1.5596   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452   -1.0035   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642   -2.1198    0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404   -3.0402   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0959   -4.1715    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2689   -4.0547    1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -3.3759    0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4675   -1.9164    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2351   -1.2273    1.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1507    0.2487    1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4310    0.7696    0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3136    2.2887    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6040    2.7598    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5546    4.2518   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3613    4.8347    1.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4517    1.9962    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4595    3.8654    2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7716    4.1349    0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9139    2.4851   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7734    3.8046   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5365    1.8295   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4317    2.2725    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3845    0.8036    1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5703    0.3477    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2108   -0.2687    2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4962   -1.3594    1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7719   -1.6634   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5385   -2.0479    0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4978   -1.2100   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4293    0.2503   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4217   -0.5173    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4787    0.9281    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5869    1.7849   -1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184    1.6479    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8197   -0.7076   -0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0104   -0.3468   -2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6390    1.4945   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940    1.7301   -2.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362   -0.4369   -4.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8523    0.6341   -3.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5050   -1.7530   -2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -1.6898   -3.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158    0.1913   -2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919    0.2541   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533   -2.1174   -0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391   -2.2085   -1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876   -0.4335   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346   -0.2512    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -2.7226    1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697   -1.6197    1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8061   -2.4409   -1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649   -3.5412   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3240   -4.8713    0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965   -4.8026   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0142   -3.6931    2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002   -5.1320    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2660   -3.5288    1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705   -3.9437   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7929   -1.6034   -0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4960   -1.6272    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4201   -1.7122    2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1477   -1.4341    2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    0.4748    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0074    0.7287    2.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5532    0.3960   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2681    0.4781    1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4415    2.4671    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740    2.6770    1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4265    2.4655    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7100    2.2355   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4912    4.6559   -0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7151    4.4974   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1639    5.3238    1.5124 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
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  0
 25 79  1  0
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 28 84  1  0
 28 85  1  0
 29 86  1  0
 29 87  1  0
 30 88  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      18.878   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.544   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.212   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.211   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.545   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.877   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.879   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.543   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.213   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.209   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.546   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.876   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.880   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.542   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.214   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.208   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.547   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.881   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.215   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.548   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.882   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      36.216   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      37.549   0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.127   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

COMPND    HMDB0034290
HETATM    1  O1  UNL     1     -10.848   2.382   1.947  1.00  0.00           O  
HETATM    2  C1  UNL     1     -10.061   3.350   1.382  1.00  0.00           C  
HETATM    3  C2  UNL     1      -9.216   2.933   0.243  1.00  0.00           C  
HETATM    4  C3  UNL     1      -8.170   1.893   0.497  1.00  0.00           C  
HETATM    5  C4  UNL     1      -8.767   0.609   0.954  1.00  0.00           C  
HETATM    6  C5  UNL     1      -7.850  -0.518   1.220  1.00  0.00           C  
HETATM    7  C6  UNL     1      -7.044  -1.141   0.179  1.00  0.00           C  
HETATM    8  C7  UNL     1      -6.040  -0.370  -0.592  1.00  0.00           C  
HETATM    9  C8  UNL     1      -5.003   0.302   0.252  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.018   1.069  -0.598  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.311   0.110  -1.546  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.324   0.933  -2.378  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.613   0.028  -3.326  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.853  -1.040  -2.595  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.164  -0.393  -1.690  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.899  -1.560  -0.993  1.00  0.00           C  
HETATM   17  C16 UNL     1       1.945  -1.003  -0.070  1.00  0.00           C  
HETATM   18  C17 UNL     1       2.664  -2.120   0.654  1.00  0.00           C  
HETATM   19  C18 UNL     1       3.340  -3.040  -0.300  1.00  0.00           C  
HETATM   20  C19 UNL     1       4.096  -4.171   0.233  1.00  0.00           C  
HETATM   21  C20 UNL     1       5.269  -4.055   1.102  1.00  0.00           C  
HETATM   22  C21 UNL     1       6.491  -3.376   0.625  1.00  0.00           C  
HETATM   23  C22 UNL     1       6.468  -1.916   0.373  1.00  0.00           C  
HETATM   24  C23 UNL     1       6.235  -1.227   1.711  1.00  0.00           C  
HETATM   25  C24 UNL     1       6.151   0.249   1.531  1.00  0.00           C  
HETATM   26  C25 UNL     1       7.431   0.770   0.936  1.00  0.00           C  
HETATM   27  C26 UNL     1       7.314   2.289   0.771  1.00  0.00           C  
HETATM   28  C27 UNL     1       8.604   2.760   0.176  1.00  0.00           C  
HETATM   29  C28 UNL     1       8.555   4.252  -0.011  1.00  0.00           C  
HETATM   30  O2  UNL     1       8.361   4.835   1.240  1.00  0.00           O  
HETATM   31  H1  UNL     1     -11.452   1.996   1.282  1.00  0.00           H  
HETATM   32  H2  UNL     1      -9.460   3.865   2.193  1.00  0.00           H  
HETATM   33  H3  UNL     1     -10.772   4.135   0.986  1.00  0.00           H  
HETATM   34  H4  UNL     1      -9.914   2.485  -0.538  1.00  0.00           H  
HETATM   35  H5  UNL     1      -8.773   3.805  -0.312  1.00  0.00           H  
HETATM   36  H6  UNL     1      -7.536   1.830  -0.409  1.00  0.00           H  
HETATM   37  H7  UNL     1      -7.432   2.272   1.286  1.00  0.00           H  
HETATM   38  H8  UNL     1      -9.384   0.804   1.896  1.00  0.00           H  
HETATM   39  H9  UNL     1      -9.570   0.348   0.202  1.00  0.00           H  
HETATM   40  H10 UNL     1      -7.211  -0.269   2.145  1.00  0.00           H  
HETATM   41  H11 UNL     1      -8.496  -1.359   1.664  1.00  0.00           H  
HETATM   42  H12 UNL     1      -7.772  -1.663  -0.532  1.00  0.00           H  
HETATM   43  H13 UNL     1      -6.539  -2.048   0.657  1.00  0.00           H  
HETATM   44  H14 UNL     1      -5.498  -1.210  -1.214  1.00  0.00           H  
HETATM   45  H15 UNL     1      -6.429   0.250  -1.399  1.00  0.00           H  
HETATM   46  H16 UNL     1      -4.422  -0.517   0.748  1.00  0.00           H  
HETATM   47  H17 UNL     1      -5.479   0.928   1.006  1.00  0.00           H  
HETATM   48  H18 UNL     1      -4.587   1.785  -1.255  1.00  0.00           H  
HETATM   49  H19 UNL     1      -3.318   1.648   0.001  1.00  0.00           H  
HETATM   50  H20 UNL     1      -2.820  -0.708  -0.993  1.00  0.00           H  
HETATM   51  H21 UNL     1      -4.010  -0.347  -2.270  1.00  0.00           H  
HETATM   52  H22 UNL     1      -1.639   1.495  -1.714  1.00  0.00           H  
HETATM   53  H23 UNL     1      -2.894   1.730  -2.930  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.336  -0.437  -4.033  1.00  0.00           H  
HETATM   55  H25 UNL     1      -0.852   0.634  -3.877  1.00  0.00           H  
HETATM   56  H26 UNL     1      -1.505  -1.753  -2.059  1.00  0.00           H  
HETATM   57  H27 UNL     1      -0.321  -1.690  -3.363  1.00  0.00           H  
HETATM   58  H28 UNL     1       0.916   0.191  -2.249  1.00  0.00           H  
HETATM   59  H29 UNL     1      -0.292   0.254  -0.938  1.00  0.00           H  
HETATM   60  H30 UNL     1       0.153  -2.117  -0.402  1.00  0.00           H  
HETATM   61  H31 UNL     1       1.339  -2.208  -1.780  1.00  0.00           H  
HETATM   62  H32 UNL     1       2.688  -0.434  -0.702  1.00  0.00           H  
HETATM   63  H33 UNL     1       1.535  -0.251   0.624  1.00  0.00           H  
HETATM   64  H34 UNL     1       1.917  -2.723   1.242  1.00  0.00           H  
HETATM   65  H35 UNL     1       3.370  -1.620   1.343  1.00  0.00           H  
HETATM   66  H36 UNL     1       3.806  -2.441  -1.110  1.00  0.00           H  
HETATM   67  H37 UNL     1       2.465  -3.541  -0.892  1.00  0.00           H  
HETATM   68  H38 UNL     1       3.324  -4.871   0.718  1.00  0.00           H  
HETATM   69  H39 UNL     1       4.396  -4.803  -0.691  1.00  0.00           H  
HETATM   70  H40 UNL     1       5.014  -3.693   2.143  1.00  0.00           H  
HETATM   71  H41 UNL     1       5.600  -5.132   1.329  1.00  0.00           H  
HETATM   72  H42 UNL     1       7.266  -3.529   1.454  1.00  0.00           H  
HETATM   73  H43 UNL     1       6.971  -3.944  -0.227  1.00  0.00           H  
HETATM   74  H44 UNL     1       5.793  -1.603  -0.410  1.00  0.00           H  
HETATM   75  H45 UNL     1       7.496  -1.627   0.010  1.00  0.00           H  
HETATM   76  H46 UNL     1       5.420  -1.712   2.237  1.00  0.00           H  
HETATM   77  H47 UNL     1       7.148  -1.434   2.369  1.00  0.00           H  
HETATM   78  H48 UNL     1       5.279   0.475   0.871  1.00  0.00           H  
HETATM   79  H49 UNL     1       6.007   0.729   2.521  1.00  0.00           H  
HETATM   80  H50 UNL     1       7.553   0.396  -0.117  1.00  0.00           H  
HETATM   81  H51 UNL     1       8.268   0.478   1.577  1.00  0.00           H  
HETATM   82  H52 UNL     1       6.441   2.467   0.128  1.00  0.00           H  
HETATM   83  H53 UNL     1       7.174   2.677   1.813  1.00  0.00           H  
HETATM   84  H54 UNL     1       9.426   2.466   0.869  1.00  0.00           H  
HETATM   85  H55 UNL     1       8.710   2.235  -0.813  1.00  0.00           H  
HETATM   86  H56 UNL     1       9.491   4.656  -0.450  1.00  0.00           H  
HETATM   87  H57 UNL     1       7.715   4.497  -0.682  1.00  0.00           H  
HETATM   88  H58 UNL     1       9.164   5.324   1.512  1.00  0.00           H  
CONECT    1    2   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8   42   43
CONECT    8    9   44   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   56   57
CONECT   15   16   58   59
CONECT   16   17   60   61
CONECT   17   18   62   63
CONECT   18   19   64   65
CONECT   19   20   66   67
CONECT   20   21   68   69
CONECT   21   22   70   71
CONECT   22   23   72   73
CONECT   23   24   74   75
CONECT   24   25   76   77
CONECT   25   26   78   79
CONECT   26   27   80   81
CONECT   27   28   82   83
CONECT   28   29   84   85
CONECT   29   30   86   87
CONECT   30   88
END

HMDB0034290
     RDKit          3D
1,28-Octacosanediol
 88 87  0  0  0  0  0  0  0  0999 V2000
  -10.8477    2.3816    1.9468 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0611    3.3499    1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2165    2.9333    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1696    1.8927    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7674    0.6085    0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8498   -0.5178    1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0439   -1.1410    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0402   -0.3703   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030    0.3018    0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0176    1.0690   -0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111    0.1096   -1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    0.9330   -2.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135    0.0281   -3.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527   -1.0400   -2.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.3934   -1.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -1.5596   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452   -1.0035   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642   -2.1198    0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404   -3.0402   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0959   -4.1715    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2689   -4.0547    1.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -3.3759    0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4675   -1.9164    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2351   -1.2273    1.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1507    0.2487    1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4310    0.7696    0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3136    2.2887    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6040    2.7598    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5546    4.2518   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3613    4.8347    1.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4517    1.9962    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4595    3.8654    2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7716    4.1349    0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9139    2.4851   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7734    3.8046   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5365    1.8295   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4317    2.2725    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3845    0.8036    1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5703    0.3477    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2108   -0.2687    2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4962   -1.3594    1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7719   -1.6634   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5385   -2.0479    0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4978   -1.2100   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4293    0.2503   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4217   -0.5173    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4787    0.9281    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5869    1.7849   -1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184    1.6479    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8197   -0.7076   -0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0104   -0.3468   -2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6390    1.4945   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940    1.7301   -2.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362   -0.4369   -4.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8523    0.6341   -3.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5050   -1.7530   -2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -1.6898   -3.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158    0.1913   -2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919    0.2541   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533   -2.1174   -0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391   -2.2085   -1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876   -0.4335   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346   -0.2512    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -2.7226    1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697   -1.6197    1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8061   -2.4409   -1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649   -3.5412   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3240   -4.8713    0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965   -4.8026   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0142   -3.6931    2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002   -5.1320    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2660   -3.5288    1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705   -3.9437   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7929   -1.6034   -0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4960   -1.6272    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4201   -1.7122    2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1477   -1.4341    2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    0.4748    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0074    0.7287    2.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5532    0.3960   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2681    0.4781    1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4415    2.4671    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740    2.6770    1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4265    2.4655    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7100    2.2355   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4912    4.6559   -0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7151    4.4974   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1639    5.3238    1.5124 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
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  0
 26 81  1  0
 27 82  1  0
 27 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  0
 29 87  1  0
 30 88  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₅₈O₂

Average Molecular Weight

426.7589

Monoisotopic Molecular Weight

426.4436811

IUPAC Name

octacosane-1,28-diol

Traditional Name

octacosane-1,28-diol

CAS Registry Number

5848-11-3

SMILES

OCCCCCCCCCCCCCCCCCCCCCCCCCCCCO

InChI Identifier

InChI=1S/C28H58O2/c29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30/h29-30H,1-28H2

InChI Key

MOGIDESHHYPDTP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034290)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034290)

Source

Endogenous

Endogenous (HMDB: HMDB0034290)

Plant

Plant (HMDB: HMDB0034290)
Poaceae (HMDB: HMDB0034290)

Animal

Animal (HMDB: HMDB0034290)

Exogenous

Food

Food (HMDB: HMDB0034290)

Cereal and cereal product

Cereal

Oat (FooDB: FOOD00022)

Fruit

Pome

Pomes (FooDB: FOOD00856)

Exogenous (HMDB: HMDB0034290)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034290)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034290)

Lipid metabolism pathway (HMDB: HMDB0034290)

Cellular process

Cell signaling (HMDB: HMDB0034290)

Biochemical process

Lipid transport (HMDB: HMDB0034290)

Role

Biological role

Energy source (HMDB: HMDB0034290)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034290)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	112.2 - 112.3 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.8e-07 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.6e-05 g/L	ALOGPS
logP	9.7	ALOGPS
logP	10.04	ChemAxon
logS	-7.2	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	27	ChemAxon
Refractivity	134.49 m³·mol⁻¹	ChemAxon
Polarizability	61.17 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]+	215.081	31661259
DarkChem	[M-H]-	214.354	31661259
DeepCCS	[M+H]+	206.179	30932474
DeepCCS	[M-H]-	203.821	30932474
DeepCCS	[M-2H]-	236.738	30932474
DeepCCS	[M+Na]+	212.428	30932474
AllCCS	[M+H]+	230.7	32859911
AllCCS	[M+H-H2O]+	228.8	32859911
AllCCS	[M+NH4]+	232.3	32859911
AllCCS	[M+Na]+	232.8	32859911
AllCCS	[M-H]-	214.8	32859911
AllCCS	[M+Na-2H]-	217.2	32859911
AllCCS	[M+HCOO]-	220.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	10.07 minutes	32390414
Predicted by Siyang on May 30, 2022	30.314 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.84 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	54.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4103.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	732.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	319.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	314.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	778.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1271.7 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	1198.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	151.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2928.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	777.3 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	2481.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1109.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	612.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	850.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	606.1 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	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,28-Octacosanediol	OCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	3274.6	Standard polar	33892256
1,28-Octacosanediol	OCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	3247.5	Standard non polar	33892256
1,28-Octacosanediol	OCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	3373.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,28-Octacosanediol,1TMS,isomer #1	C[Si](C)(C)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	3419.8	Semi standard non polar	33892256
1,28-Octacosanediol,2TMS,isomer #1	C[Si](C)(C)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C	3525.4	Semi standard non polar	33892256
1,28-Octacosanediol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	3635.0	Semi standard non polar	33892256
1,28-Octacosanediol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C(C)(C)C	4011.1	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 - 1,28-Octacosanediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kvn-5977000000-08a0277d254bf183ae5c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,28-Octacosanediol GC-MS (2 TMS) - 70eV, Positive	splash10-05fr-9776240000-289e40b8df39d6f810a7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,28-Octacosanediol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,28-Octacosanediol 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 - 1,28-Octacosanediol 10V, Positive-QTOF	splash10-056r-0002900000-49d2c5a828a0a8c31797	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,28-Octacosanediol 20V, Positive-QTOF	splash10-0a6r-2336900000-b79d908e8684333041ed	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,28-Octacosanediol 40V, Positive-QTOF	splash10-01tc-6789000000-79e2eab2931e1e4623f2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,28-Octacosanediol 10V, Negative-QTOF	splash10-004i-0001900000-550c508375397b9e66eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,28-Octacosanediol 20V, Negative-QTOF	splash10-004i-1004900000-873e3bde60c85e26ebd6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,28-Octacosanediol 40V, Negative-QTOF	splash10-004m-7229300000-a9724cce8d85dc54a54d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,28-Octacosanediol 10V, Positive-QTOF	splash10-004i-1001900000-c34db6ccc63d149025cf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,28-Octacosanediol 20V, Positive-QTOF	splash10-0a6r-9013700000-6826c1bfe32cc48e873b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,28-Octacosanediol 40V, Positive-QTOF	splash10-0a4m-9110000000-05fe9ec440136176b039	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,28-Octacosanediol 10V, Negative-QTOF	splash10-004i-0000900000-da1777b4461b0dcbf066	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,28-Octacosanediol 20V, Negative-QTOF	splash10-004i-0000900000-f75793eae1e0808694be	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,28-Octacosanediol 40V, Negative-QTOF	splash10-05i0-3207900000-fcc19566082d1a2b140c	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

FDB012628

KNApSAcK ID

C00057456

Chemspider ID

30777043

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54082727

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1841671

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 1,28-Octacosanediol (HMDB0034290)

MOL for HMDB0034290 (1,28-Octacosanediol)

3D MOL for HMDB0034290 (1,28-Octacosanediol)

3D SDF for HMDB0034290 (1,28-Octacosanediol)

3D-SDF for HMDB0034290 (1,28-Octacosanediol)

PDB for HMDB0034290 (1,28-Octacosanediol)

3D PDB for HMDB0034290 (1,28-Octacosanediol)

SMILES for HMDB0034290 (1,28-Octacosanediol)

INCHI for HMDB0034290 (1,28-Octacosanediol)

Structure for HMDB0034290 (1,28-Octacosanediol)

3D Structure for HMDB0034290 (1,28-Octacosanediol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra