Np mrd loader

Showing NP-Card for 24-hydroxyhexatetracontanoic acid (NP0310774)

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Record Information
Version2.0
Created at2022-09-11 06:20:00 UTC
Updated at2022-09-11 06:20:00 UTC
NP-MRD IDNP0310774
Secondary Accession NumbersNone
Natural Product Identification
Common Name24-hydroxyhexatetracontanoic acid
Description24-Hydroxyhexatetracontanoic acid 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. 24-hydroxyhexatetracontanoic acid is found in Panax pseudoginseng. 24-Hydroxyhexatetracontanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0310774 (24-hydroxyhexatetracontanoic acid)


  Mrv1533004161519172D          

 49 48  0  0  0  0            999 V2000
   26.5105   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2250   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9395   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6539   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3684   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0829   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7974   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5118   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2263   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9408   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6552   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3697   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0842   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7987   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5131   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2276   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9421   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6565   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3710   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0855   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7999   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5144   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2289   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2289   16.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.9434   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6578   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3723   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.0868   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8012   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5157   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.2302   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.9447   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.6591   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.3736   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.0881   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.8025   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.5170   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.2315   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.9460   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.6604   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.3749   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.0894   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.8038   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.5183   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.2328   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.9473   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.6617   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.3762   16.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   58.6617   14.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
M  END
Download

3D MOL for NP0310774 (24-hydroxyhexatetracontanoic acid)

Download
3D SDF for NP0310774 (24-hydroxyhexatetracontanoic acid)

  Mrv1533004161519172D          

 49 48  0  0  0  0            999 V2000
   26.5105   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2250   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9395   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6539   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3684   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0829   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7974   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5118   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2263   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9408   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6552   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3697   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0842   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7987   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5131   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2276   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9421   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6565   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3710   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0855   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7999   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5144   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2289   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2289   16.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.9434   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6578   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3723   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.0868   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8012   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5157   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.2302   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.9447   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.6591   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.3736   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.0881   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.8025   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.5170   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.2315   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.9460   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.6604   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.3749   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.0894   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.8038   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.5183   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.2328   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.9473   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.6617   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.3762   16.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   58.6617   14.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0310774

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H92O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-36-39-42-45(47)43-40-37-34-31-28-25-22-19-16-13-14-17-20-23-26-29-32-35-38-41-44-46(48)49/h45,47H,2-44H2,1H3,(H,48,49)

> <INCHI_KEY>
JRBWIOPYIGUCOT-UHFFFAOYSA-N

> <FORMULA>
C46H92O3

> <MOLECULAR_WEIGHT>
693.239

> <EXACT_MASS>
692.704646822

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
99.75175915641594

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
24-hydroxyhexatetracontanoic acid

> <ALOGPS_LOGP>
10.74

> <JCHEM_LOGP>
18.20692420066667

> <ALOGPS_LOGS>
-7.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.484172992642346

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9520199128261515

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748229906158257

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
216.78310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
24-hydroxyhexatetracontanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0310774 (24-hydroxyhexatetracontanoic acid)
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PDB for NP0310774 (24-hydroxyhexatetracontanoic acid)
HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      49.486  30.111   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      50.820  29.341   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      52.154  30.111   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      53.487  29.341   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      54.821  30.111   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      56.155  29.341   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      57.488  30.111   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      58.822  29.341   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      60.156  30.111   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      61.489  29.341   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      62.823  30.111   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      64.157  29.341   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      65.490  30.111   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      66.824  29.341   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      68.158  30.111   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      69.492  29.341   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      70.825  30.111   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      72.159  29.341   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      73.493  30.111   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      74.826  29.341   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      76.160  30.111   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      77.494  29.341   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      78.827  30.111   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      78.827  31.651   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      80.161  29.341   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      81.495  30.111   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      82.828  29.341   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      84.162  30.111   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      85.496  29.341   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      86.829  30.111   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      88.163  29.341   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      89.497  30.111   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      90.830  29.341   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      92.164  30.111   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      93.498  29.341   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      94.831  30.111   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      96.165  29.341   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      97.499  30.111   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      98.832  29.341   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     100.166  30.111   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     101.500  29.341   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     102.833  30.111   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     104.167  29.341   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     105.501  30.111   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     106.835  29.341   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     108.168  30.111   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     109.502  29.341   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     110.836  30.111   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     109.502  27.801   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   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   96    0
END

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3D PDB for NP0310774 (24-hydroxyhexatetracontanoic acid)
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SMILES for NP0310774 (24-hydroxyhexatetracontanoic acid)
CCCCCCCCCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCCCCCCCCCCCC(O)=O
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INCHI for NP0310774 (24-hydroxyhexatetracontanoic acid)
InChI=1S/C46H92O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-36-39-42-45(47)43-40-37-34-31-28-25-22-19-16-13-14-17-20-23-26-29-32-35-38-41-44-46(48)49/h45,47H,2-44H2,1H3,(H,48,49)
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Synonyms
ValueSource
24-HydroxyhexatetracontanoateGenerator
Chemical FormulaC46H92O3
Average Mass693.2390 Da
Monoisotopic Mass692.70465 Da
IUPAC Name24-hydroxyhexatetracontanoic acid
Traditional Name24-hydroxyhexatetracontanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCCCCCCCCCCCC(O)=O
InChI Identifier
InChI=1S/C46H92O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-36-39-42-45(47)43-40-37-34-31-28-25-22-19-16-13-14-17-20-23-26-29-32-35-38-41-44-46(48)49/h45,47H,2-44H2,1H3,(H,48,49)
InChI KeyJRBWIOPYIGUCOT-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Panax pseudoginsengLOTUS Database
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.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentVery long-chain fatty acids  
Alternative Parents
Substituents
  • Very long-chain fatty acid
    • 

  • Hydroxy fatty acid
    • 

  • Secondary alcohol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.74ALOGPS
logP18.21ChemAxon
logS-7.8ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count44ChemAxon
Refractivity216.78 m³·mol⁻¹ChemAxon
Polarizability99.75 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]