NP-MRD: Showing NP-Card for Octacosanoic acid (NP0001459)

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Record Information

Version

1.0

Created at

2006-05-22 14:17:49 UTC

Updated at

2021-08-19 23:59:09 UTC

NP-MRD ID

NP0001459

Secondary Accession Numbers

None

Natural Product 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
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1435    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0014    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4304    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8593    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5739    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2883    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2898    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0042    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1477    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5767    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2911    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0056    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2911    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 28 29  2  0  0  0  0
 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>
NP0001459

> <DATABASE_NAME>
NP-MRD

> <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 NMR Assignments

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	HMDB
Octacosanoic acid	MeSH

Chemical Formula

C₂₈H₅₆O₂

Average Mass

424.7430 Da

Monoisotopic Mass

424.42803 Da

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

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ampelopsis japonica	LOTUS Database	35616633
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Artemisia roxbugiana	KNApSAcK Database	22123792
Artemisia roxburghiana	LOTUS Database	35616633
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Butea monosperma	LOTUS Database	35616633
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Cyanthillium cinereum	LOTUS Database	35616633
Drimia indica	LOTUS Database	35616633
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Euphorbia tithymaloides	LOTUS Database	35616633
Gallus gallus	FooDB	FooDB
Gentiana macrophylla	LOTUS Database	35616633
Hellenia lacera	LOTUS Database	35616633
Hippophae rhamnoides	LOTUS Database	35616633
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepra ophthalmiza	LOTUS Database	35616633
Lepus timidus	FooDB	FooDB
Lysimachia patungensis	LOTUS Database	35616633
Malvaviscus arboreus	LOTUS Database	35616633
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Miliusa balansae	LOTUS Database	35616633
Moringa oleifera	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Nauclea diderrichii	LOTUS Database	35616633
Nicotiana tabacum	LOTUS Database	35616633
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Populus tremuloides	LOTUS Database	35616633
Prunus laurocerasus	LOTUS Database	35616633
Rheum sublanceolatum	LOTUS Database	35616633
Rhizophora apiculata	LOTUS Database	35616633
Ruscus aculeatus	LOTUS Database	35616633
Samanea saman	LOTUS Database	35616633
Solanum tuberosum	KNApSAcK Database	22123792
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB
Terminalia chebula	LOTUS Database	35616633
Traversia baccharoides	LOTUS Database	35616633
Trichosanthes rosthornii	KNApSAcK Database	22123792
Triticum aestivum	KNApSAcK Database	22123792
Triticum turgidum	LOTUS Database	35616633
Vitex divaricata	LOTUS Database	35616633
Zataria multiflora	LOTUS Database	35616633

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 )

Physical Properties

State

Solid

Experimental 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

Predicted 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

External Links

HMDB ID

HMDB0002348

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

Good Scents ID

rw1270381

References

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 ]
Sun Y, Dong J, Wu S: [Studies on chemical constituents from Eucommia ulmoides Oliv]. Zhong Yao Cai. 2004 May;27(5):341-3. [PubMed:15376388 ]
Chen QL, Wang L, Feng F: [Chemical constituents from the aerial part of Echinacea purpurea]. Zhong Yao Cai. 2013 May;36(5):739-43. [PubMed:24218964 ]

Showing NP-Card for Octacosanoic acid (NP0001459)

MOL for NP0001459 (Octacosanoic acid)

3D MOL for NP0001459 (Octacosanoic acid)

3D SDF for NP0001459 (Octacosanoic acid)

3D-SDF for NP0001459 (Octacosanoic acid)

PDB for NP0001459 (Octacosanoic acid)

3D PDB for NP0001459 (Octacosanoic acid)

SMILES for NP0001459 (Octacosanoic acid)

INCHI for NP0001459 (Octacosanoic acid)

Structure for NP0001459 (Octacosanoic acid)

3D Structure for NP0001459 (Octacosanoic acid)