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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:49 UTC

Update Date

2022-03-07 02:49:14 UTC

HMDB ID

HMDB0002348

Secondary Accession Numbers

HMDB02348

Metabolite Identification

Common Name

Octacosanoic acid

Description

Octacosanoic acid is a very-long-chain fatty acid found in human brain and visceral organs (PMID:2474624 ). Octacosanoic acid is a higher aliphatic primary acids purified from sugar-cane (Saccharum officinarum L.) wax that has been shown to inhibit platelet aggregation induced ex vivo by addition of agonists to platelet-rich plasma (PRP) of rats, guinea pigs, and healthy human volunteers. (PMID:5099499 ). Octacosanoic acid is formed from octacosanol via beta-oxidation. (PMID:15847942 ).

Structure

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


  Mrv1652304272018562D          

 30 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 30  1  0  0  0  0
M  END

HMDB0002348
     RDKit          3D
Octacosanoic acid
 86 85  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304272018562D          

 30 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0002348

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)

> <INCHI_KEY>
UTOPWMOLSKOLTQ-UHFFFAOYSA-N

> <FORMULA>
C28H56O2

> <MOLECULAR_WEIGHT>
424.743

> <EXACT_MASS>
424.428031036

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
60.16843753931776

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octacosanoic acid

> <ALOGPS_LOGP>
10.11

> <JCHEM_LOGP>
11.591406757666666

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
132.2956

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octacosanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002348
     RDKit          3D
Octacosanoic acid
 86 85  0  0  0  0  0  0  0  0999 V2000
  -10.3019    2.7289    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7028    2.3820    1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2976    1.7789    1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4300    2.7758    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0456    2.3785    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7258    1.2815   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1781   -0.1008   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7707   -0.7063    1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2705   -0.7957    1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5910   -1.6144    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0653   -1.6599    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589   -2.2651    1.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   -2.3289    2.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518   -3.0139    1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407   -2.4213    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945   -3.3858   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858   -2.7471   -1.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807   -3.5117   -2.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7858   -3.7823   -1.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -2.5266   -1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8580   -1.6640   -2.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6591   -0.4540   -2.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103    0.7022   -1.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1732    0.5184   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8966    1.8430    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9844    2.8459    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    4.0926    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688    5.1517    0.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6053    4.9083    0.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4292    6.3683    1.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7822    2.2208   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3567    2.3376    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3760    3.8239    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3001    1.6337    2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5689    3.3123    2.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4735    0.8303    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8354    1.5271    2.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4807    3.7300    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9567    3.0805   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5311    3.3120   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4604    2.2223    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5987    1.2515   -0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0627    1.5874   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6280   -0.7407   -1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2282   -0.3427   -0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1696   -0.1265    1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1633   -1.7431    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1692   -1.2765    2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138    0.1978    1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6835   -1.1415   -0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357   -2.6692    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7402   -2.3887   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371   -0.6672    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434   -1.7623    2.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264   -3.3136    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455   -1.2396    2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792   -2.8464    3.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693   -4.0633    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088   -3.2070    2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285   -2.1757   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702   -1.4980    0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600   -4.3762   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095   -3.4125    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -1.6878   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519   -2.6657   -2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0270   -4.4829   -2.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392   -2.9711   -3.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721   -4.4523   -2.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074   -4.3378   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4968   -2.8746   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623   -2.0122   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3182   -2.3599   -3.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840   -1.3787   -3.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7711   -0.7430   -2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7686   -0.0444   -3.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0963    1.4987   -1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3782    1.1801   -2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2169   -0.0462   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9825   -0.0522    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9640    2.2487   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8077    1.6066    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2084    3.1219   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9464    2.4797    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3917    3.7424    2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534    4.3757    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2021    6.9055    1.9684 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  2  0
 28 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  0
 23 77  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  0
 25 81  1  0
 26 82  1  0
 26 83  1  0
 27 84  1  0
 27 85  1  0
 30 86  1  0
M  END

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.669   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.670   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.671   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.005   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.006   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.673   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.007   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.340   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.674   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.008   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.342   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.675   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      32.009   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.343   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      34.676   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.010   0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      37.344   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      36.010   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    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   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

COMPND    HMDB0002348
HETATM    1  C1  UNL     1     -10.302   2.729   0.312  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.703   2.382   1.641  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.298   1.779   1.394  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.430   2.776   0.700  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.046   2.379   0.412  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.726   1.281  -0.489  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.178  -0.101  -0.236  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.771  -0.706   1.063  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.271  -0.796   1.270  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.591  -1.614   0.243  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.065  -1.660   0.488  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.759  -2.265   1.792  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.358  -2.329   2.243  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.652  -3.014   1.429  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.041  -2.421   0.139  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.095  -3.386  -0.478  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.486  -2.747  -1.783  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.481  -3.512  -2.582  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.786  -3.782  -1.940  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.560  -2.527  -1.535  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.858  -1.664  -2.698  1.00  0.00           C  
HETATM   22  C22 UNL     1       6.659  -0.454  -2.564  1.00  0.00           C  
HETATM   23  C23 UNL     1       6.310   0.702  -1.752  1.00  0.00           C  
HETATM   24  C24 UNL     1       6.173   0.518  -0.294  1.00  0.00           C  
HETATM   25  C25 UNL     1       5.897   1.843   0.427  1.00  0.00           C  
HETATM   26  C26 UNL     1       6.984   2.846   0.256  1.00  0.00           C  
HETATM   27  C27 UNL     1       6.559   4.093   1.047  1.00  0.00           C  
HETATM   28  C28 UNL     1       7.569   5.152   0.946  1.00  0.00           C  
HETATM   29  O1  UNL     1       8.605   4.908   0.267  1.00  0.00           O  
HETATM   30  O2  UNL     1       7.429   6.368   1.549  1.00  0.00           O  
HETATM   31  H1  UNL     1      -9.782   2.221  -0.537  1.00  0.00           H  
HETATM   32  H2  UNL     1     -11.357   2.338   0.291  1.00  0.00           H  
HETATM   33  H3  UNL     1     -10.376   3.824   0.120  1.00  0.00           H  
HETATM   34  H4  UNL     1     -10.300   1.634   2.168  1.00  0.00           H  
HETATM   35  H5  UNL     1      -9.569   3.312   2.250  1.00  0.00           H  
HETATM   36  H6  UNL     1      -8.473   0.830   0.879  1.00  0.00           H  
HETATM   37  H7  UNL     1      -7.835   1.527   2.384  1.00  0.00           H  
HETATM   38  H8  UNL     1      -7.481   3.730   1.322  1.00  0.00           H  
HETATM   39  H9  UNL     1      -7.957   3.081  -0.266  1.00  0.00           H  
HETATM   40  H10 UNL     1      -5.531   3.312  -0.033  1.00  0.00           H  
HETATM   41  H11 UNL     1      -5.460   2.222   1.386  1.00  0.00           H  
HETATM   42  H12 UNL     1      -4.599   1.251  -0.621  1.00  0.00           H  
HETATM   43  H13 UNL     1      -6.063   1.587  -1.537  1.00  0.00           H  
HETATM   44  H14 UNL     1      -5.628  -0.741  -1.038  1.00  0.00           H  
HETATM   45  H15 UNL     1      -7.228  -0.343  -0.449  1.00  0.00           H  
HETATM   46  H16 UNL     1      -6.170  -0.126   1.913  1.00  0.00           H  
HETATM   47  H17 UNL     1      -6.163  -1.743   1.105  1.00  0.00           H  
HETATM   48  H18 UNL     1      -4.169  -1.277   2.289  1.00  0.00           H  
HETATM   49  H19 UNL     1      -3.814   0.198   1.380  1.00  0.00           H  
HETATM   50  H20 UNL     1      -3.684  -1.142  -0.752  1.00  0.00           H  
HETATM   51  H21 UNL     1      -3.936  -2.669   0.201  1.00  0.00           H  
HETATM   52  H22 UNL     1      -1.740  -2.389  -0.324  1.00  0.00           H  
HETATM   53  H23 UNL     1      -1.637  -0.667   0.358  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.343  -1.762   2.631  1.00  0.00           H  
HETATM   55  H25 UNL     1      -2.226  -3.314   1.807  1.00  0.00           H  
HETATM   56  H26 UNL     1      -0.045  -1.240   2.459  1.00  0.00           H  
HETATM   57  H27 UNL     1      -0.379  -2.846   3.260  1.00  0.00           H  
HETATM   58  H28 UNL     1       0.269  -4.063   1.215  1.00  0.00           H  
HETATM   59  H29 UNL     1       1.609  -3.207   2.006  1.00  0.00           H  
HETATM   60  H30 UNL     1       0.329  -2.176  -0.612  1.00  0.00           H  
HETATM   61  H31 UNL     1       1.670  -1.498   0.390  1.00  0.00           H  
HETATM   62  H32 UNL     1       1.660  -4.376  -0.582  1.00  0.00           H  
HETATM   63  H33 UNL     1       2.909  -3.412   0.269  1.00  0.00           H  
HETATM   64  H34 UNL     1       2.806  -1.688  -1.593  1.00  0.00           H  
HETATM   65  H35 UNL     1       1.552  -2.666  -2.389  1.00  0.00           H  
HETATM   66  H36 UNL     1       3.027  -4.483  -2.863  1.00  0.00           H  
HETATM   67  H37 UNL     1       3.639  -2.971  -3.539  1.00  0.00           H  
HETATM   68  H38 UNL     1       5.372  -4.452  -2.580  1.00  0.00           H  
HETATM   69  H39 UNL     1       4.607  -4.338  -0.987  1.00  0.00           H  
HETATM   70  H40 UNL     1       6.497  -2.875  -1.067  1.00  0.00           H  
HETATM   71  H41 UNL     1       4.862  -2.012  -0.848  1.00  0.00           H  
HETATM   72  H42 UNL     1       6.318  -2.360  -3.486  1.00  0.00           H  
HETATM   73  H43 UNL     1       4.884  -1.379  -3.243  1.00  0.00           H  
HETATM   74  H44 UNL     1       7.771  -0.743  -2.386  1.00  0.00           H  
HETATM   75  H45 UNL     1       6.769  -0.044  -3.647  1.00  0.00           H  
HETATM   76  H46 UNL     1       7.096   1.499  -1.956  1.00  0.00           H  
HETATM   77  H47 UNL     1       5.378   1.180  -2.183  1.00  0.00           H  
HETATM   78  H48 UNL     1       5.217  -0.046  -0.090  1.00  0.00           H  
HETATM   79  H49 UNL     1       6.982  -0.052   0.150  1.00  0.00           H  
HETATM   80  H50 UNL     1       4.964   2.249  -0.003  1.00  0.00           H  
HETATM   81  H51 UNL     1       5.808   1.607   1.495  1.00  0.00           H  
HETATM   82  H52 UNL     1       7.208   3.122  -0.795  1.00  0.00           H  
HETATM   83  H53 UNL     1       7.946   2.480   0.722  1.00  0.00           H  
HETATM   84  H54 UNL     1       6.392   3.742   2.086  1.00  0.00           H  
HETATM   85  H55 UNL     1       5.553   4.376   0.636  1.00  0.00           H  
HETATM   86  H56 UNL     1       8.202   6.905   1.968  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8   44   45
CONECT    8    9   46   47
CONECT    9   10   48   49
CONECT   10   11   50   51
CONECT   11   12   52   53
CONECT   12   13   54   55
CONECT   13   14   56   57
CONECT   14   15   58   59
CONECT   15   16   60   61
CONECT   16   17   62   63
CONECT   17   18   64   65
CONECT   18   19   66   67
CONECT   19   20   68   69
CONECT   20   21   70   71
CONECT   21   22   72   73
CONECT   22   23   74   75
CONECT   23   24   76   77
CONECT   24   25   78   79
CONECT   25   26   80   81
CONECT   26   27   82   83
CONECT   27   28   84   85
CONECT   28   29   29   30
CONECT   30   86
END

HMDB0002348
     RDKit          3D
Octacosanoic acid
 86 85  0  0  0  0  0  0  0  0999 V2000
  -10.3019    2.7289    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7028    2.3820    1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2976    1.7789    1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4300    2.7758    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0456    2.3785    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7258    1.2815   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1781   -0.1008   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7707   -0.7063    1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2705   -0.7957    1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5910   -1.6144    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0653   -1.6599    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589   -2.2651    1.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   -2.3289    2.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518   -3.0139    1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407   -2.4213    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945   -3.3858   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858   -2.7471   -1.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807   -3.5117   -2.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7858   -3.7823   -1.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -2.5266   -1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8580   -1.6640   -2.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6591   -0.4540   -2.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103    0.7022   -1.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1732    0.5184   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8966    1.8430    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9844    2.8459    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    4.0926    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688    5.1517    0.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6053    4.9083    0.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4292    6.3683    1.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7822    2.2208   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3567    2.3376    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3760    3.8239    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3001    1.6337    2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5689    3.3123    2.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4735    0.8303    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8354    1.5271    2.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4807    3.7300    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9567    3.0805   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5311    3.3120   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4604    2.2223    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5987    1.2515   -0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0627    1.5874   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6280   -0.7407   -1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2282   -0.3427   -0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1696   -0.1265    1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1633   -1.7431    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1692   -1.2765    2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138    0.1978    1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6835   -1.1415   -0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357   -2.6692    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7402   -2.3887   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371   -0.6672    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434   -1.7623    2.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264   -3.3136    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455   -1.2396    2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792   -2.8464    3.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693   -4.0633    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088   -3.2070    2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285   -2.1757   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702   -1.4980    0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600   -4.3762   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095   -3.4125    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064   -1.6878   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519   -2.6657   -2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0270   -4.4829   -2.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392   -2.9711   -3.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721   -4.4523   -2.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074   -4.3378   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4968   -2.8746   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623   -2.0122   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3182   -2.3599   -3.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840   -1.3787   -3.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7711   -0.7430   -2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7686   -0.0444   -3.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0963    1.4987   -1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3782    1.1801   -2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2169   -0.0462   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9825   -0.0522    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9640    2.2487   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8077    1.6066    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2084    3.1219   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9464    2.4797    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3917    3.7424    2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534    4.3757    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2021    6.9055    1.9684 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  2  0
 28 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  0
 23 77  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  0
 25 81  1  0
 26 82  1  0
 26 83  1  0
 27 84  1  0
 27 85  1  0
 30 86  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Octacosanoic acid	ChEBI
CH3-[CH2]26-COOH	ChEBI
Montanic acid	ChEBI
N-Octacosanoic acid	ChEBI
N-Octaeicosanoic acid	ChEBI
Octacosancarbonsaeure	ChEBI
Octacosansaeure	ChEBI
Octacosoic acid	ChEBI
Octaeicosanoic acid	ChEBI
1-Octacosanoate	Generator
Montanate	Generator
N-Octacosanoate	Generator
N-Octaeicosanoate	Generator
Octacosoate	Generator
Octaeicosanoate	Generator
Octacosanoate	Generator
Octacosanoic acid, 1-2 calcium salt	MeSH, HMDB
Octacosanoic acid	MeSH

Chemical Formula

C₂₈H₅₆O₂

Average Molecular Weight

424.743

Monoisotopic Molecular Weight

424.428031036

IUPAC Name

octacosanoic acid

Traditional Name

octacosanoic acid

CAS Registry Number

506-48-9

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)

InChI Key

UTOPWMOLSKOLTQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

very long-chain fatty acid (CHEBI:31001 )
straight-chain saturated fatty acid (CHEBI:31001 )
Straight chain fatty acids (LMFA01010028 )

Ontology

Not Available

Fibroblast (HMDB: HMDB0002348)

Fibroblasts (HMDB: HMDB0002348)

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0002348)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0002348)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0002348)

Source

Endogenous

Endogenous (HMDB: HMDB0002348)

Plant

Plant (HMDB: HMDB0002348)

Animal

Animal (HMDB: HMDB0002348)

Exogenous

Food

Food (HMDB: HMDB0002348)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Other vegetable

Horseradish tree (FooDB: FOOD00379)

Exogenous (HMDB: HMDB0002348)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0002348)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0002348)

Lipid metabolism pathway (HMDB: HMDB0002348)

Cellular process

Cell signaling (HMDB: HMDB0002348)

Biochemical process

Lipid transport (HMDB: HMDB0002348)

Role

Biological role

Plant metabolite (HMDB: HMDB0002348)
Energy source (HMDB: HMDB0002348)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0002348)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	90.9 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	5.6e-08 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	1.5e-05 g/L	ALOGPS
logP	10.11	ALOGPS
logP	11.59	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	132.3 m³·mol⁻¹	ChemAxon
Polarizability	60.17 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]+	215.772	31661259
DarkChem	[M-H]-	215.818	31661259
DeepCCS	[M+H]+	206.991	30932474
DeepCCS	[M-H]-	204.441	30932474
DeepCCS	[M-2H]-	237.643	30932474
DeepCCS	[M+Na]+	213.334	30932474
AllCCS	[M+H]+	230.7	32859911
AllCCS	[M+H-H2O]+	228.9	32859911
AllCCS	[M+NH4]+	232.5	32859911
AllCCS	[M+Na]+	233.0	32859911
AllCCS	[M-H]-	211.2	32859911
AllCCS	[M+Na-2H]-	214.1	32859911
AllCCS	[M+HCOO]-	217.5	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.	10.49 minutes	32390414
Predicted by Siyang on May 30, 2022	36.8607 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.24 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	57.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4468.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1085.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	401.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	550.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	848.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1553.8 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	1507.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	121.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3442.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	896.5 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	2834.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1315.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	775.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	1143.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	872.2 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	8.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Octacosanoic acid	CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	4401.1	Standard polar	33892256
Octacosanoic acid	CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	3092.5	Standard non polar	33892256
Octacosanoic acid	CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	3165.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Octacosanoic acid,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C	3229.1	Semi standard non polar	33892256
Octacosanoic acid,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	3494.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Octacosanoic acid GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-015a-1900000000-58c72f07b64a0561338d	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Octacosanoic acid GC-MS (1 TMS)	splash10-0159-3900100000-34225aef9330c47437c0	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Octacosanoic acid GC-EI-TOF (Non-derivatized)	splash10-015a-1900000000-58c72f07b64a0561338d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Octacosanoic acid GC-MS (Non-derivatized)	splash10-0159-3900100000-34225aef9330c47437c0	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octacosanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-7970000000-c94a43bb5bc46c5071cc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octacosanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00g0-9550000000-1dbd0ba0052b40b0cb0c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octacosanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-05fu-9200100000-a1e6c74a1e455906fd84	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Octacosanoic acid Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-004i-0020900000-38ac2a13b58f10f626f7	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Octacosanoic acid Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-002b-0942700000-00dc2499f3a7191748fb	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Octacosanoic acid Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-00r2-8900000000-a826aa016c3aee7f3164	2012-07-25	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosanoic acid 10V, Positive-QTOF	splash10-0a6r-0002900000-5053554af4cc5fc39835	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosanoic acid 20V, Positive-QTOF	splash10-05r0-3449400000-423526b92fd641c6bf0f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosanoic acid 40V, Positive-QTOF	splash10-0296-7974000000-400dfc77ba97ac62ae00	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosanoic acid 10V, Negative-QTOF	splash10-00di-0001900000-aaf485cd3e6ba2507319	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosanoic acid 20V, Negative-QTOF	splash10-05i0-1003900000-b15c91e2c70889b2f209	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosanoic acid 40V, Negative-QTOF	splash10-0a4l-9113000000-2b4dc4a33e559f550131	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosanoic acid 10V, Positive-QTOF	splash10-056r-3002900000-b5c62f7b0c138068c4ba	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosanoic acid 20V, Positive-QTOF	splash10-0a4i-9027600000-dda5ed1ff49b80af804a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosanoic acid 40V, Positive-QTOF	splash10-0a4l-9010000000-2badc125175359e5b85b	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosanoic acid 10V, Negative-QTOF	splash10-00di-0000900000-b9024a8d18f6acb5ce37	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosanoic acid 20V, Negative-QTOF	splash10-05fr-1000900000-0508eeb1764771afaf8a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octacosanoic acid 40V, Negative-QTOF	splash10-0596-9001100000-51b30ca86b20536752de	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Fibroblasts

Pathways

Name	SMPDB/PathBank	KEGG
Acylcarnitine Octacosanoylcarnitine		Not Available

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

FDB007128

KNApSAcK ID

C00051638

Chemspider ID

10038

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Montanic_acid

METLIN ID

6638

PubChem Compound

10470

PDB ID

Not Available

ChEBI ID

31001

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1270381

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Molzer B, Kainz-Korschinsky M, Sundt-Heller R, Bernheimer H: Phytanic acid and very long chain fatty acids in genetic peroxisomal disorders. J Clin Chem Clin Biochem. 1989 May;27(5):309-14. [PubMed:2474624 ]
Menendez R, Marrero D, Mas R, Fernandez I, Gonzalez L, Gonzalez RM: In vitro and in vivo study of octacosanol metabolism. Arch Med Res. 2005 Mar-Apr;36(2):113-9. [PubMed:15847942 ]
Lankin VZ, Sadovnikova IP: [Simple quantitative method of direct transesterification of higher fatty acid in biological samples]. Vopr Med Khim. 1971 May-Jun;17(3):331-5. [PubMed:5099499 ]

Showing metabocard for Octacosanoic acid (HMDB0002348)

MOL for HMDB0002348 (Octacosanoic acid)

3D MOL for HMDB0002348 (Octacosanoic acid)

3D SDF for HMDB0002348 (Octacosanoic acid)

3D-SDF for HMDB0002348 (Octacosanoic acid)

PDB for HMDB0002348 (Octacosanoic acid)

3D PDB for HMDB0002348 (Octacosanoic acid)

SMILES for HMDB0002348 (Octacosanoic acid)

INCHI for HMDB0002348 (Octacosanoic acid)

Structure for HMDB0002348 (Octacosanoic acid)

3D Structure for HMDB0002348 (Octacosanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra