Np mrd loader

Showing NP-Card for 26-hydroxyhexatetracontan-21-one (NP0160323)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-02 18:15:06 UTC
Updated at2022-09-02 18:15:06 UTC
NP-MRD IDNP0160323
Secondary Accession NumbersNone
Natural Product Identification
Common Name26-hydroxyhexatetracontan-21-one
Description26-Hydroxy-21-hexatetracontanone belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. 26-hydroxyhexatetracontan-21-one is found in Senna auriculata. 26-Hydroxy-21-hexatetracontanone is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0160323 (26-hydroxyhexatetracontan-21-one)


  Mrv1533004201504412D          

 48 47  0  0  0  0            999 V2000
   24.5586   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2730   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9875   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7020   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4164   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1309   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8454   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5599   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2743   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9888   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7033   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4177   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1322   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8467   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5612   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2756   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9901   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7046   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4190   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1335   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8480   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8480   14.1789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.5624   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2769   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9914   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7059   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4203   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4203   16.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.1348   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8493   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5637   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2782   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9927   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.7072   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.4216   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.1361   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.8506   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.5650   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.2795   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.9940   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.7085   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.4229   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.1374   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.8519   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.5663   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.2808   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.9953   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.7098   15.4164    0.0000 C   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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 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  1  0  0  0  0
M  END
Download

3D MOL for NP0160323 (26-hydroxyhexatetracontan-21-one)

Download
3D SDF for NP0160323 (26-hydroxyhexatetracontan-21-one)

  Mrv1533004201504412D          

 48 47  0  0  0  0            999 V2000
   24.5586   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2730   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9875   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7020   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4164   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1309   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8454   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5599   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2743   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9888   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7033   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4177   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1322   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8467   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5612   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2756   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9901   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7046   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4190   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1335   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8480   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8480   14.1789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.5624   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2769   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9914   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7059   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4203   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4203   16.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.1348   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8493   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5637   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2782   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9927   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.7072   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.4216   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.1361   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.8506   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.5650   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.2795   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.9940   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.7085   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.4229   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.1374   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.8519   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.5663   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.2808   15.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.9953   15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.7098   15.4164    0.0000 C   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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 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  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0160323

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCC(O)CCCCC(=O)CCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H92O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-45(47)43-39-40-44-46(48)42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45,47H,3-44H2,1-2H3

> <INCHI_KEY>
IIUJXLYHGFPNOA-UHFFFAOYSA-N

> <FORMULA>
C46H92O2

> <MOLECULAR_WEIGHT>
677.24

> <EXACT_MASS>
676.709732202

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
98.05321220409651

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
26-hydroxyhexatetracontan-21-one

> <ALOGPS_LOGP>
11.03

> <JCHEM_LOGP>
18.347948240333334

> <ALOGPS_LOGS>
-7.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.484166104991996

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748253778640892

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
215.75909999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
26-hydroxyhexatetracontan-21-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0160323 (26-hydroxyhexatetracontan-21-one)
Download
PDB for NP0160323 (26-hydroxyhexatetracontan-21-one)
HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      45.843  28.007   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      47.176  28.777   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      48.510  28.007   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      49.844  28.777   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      51.177  28.007   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      52.511  28.777   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      53.845  28.007   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      55.178  28.777   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      56.512  28.007   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      57.846  28.777   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      59.179  28.007   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      60.513  28.777   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      61.847  28.007   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      63.180  28.777   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      64.514  28.007   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      65.848  28.777   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      67.182  28.007   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      68.515  28.777   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      69.849  28.007   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      71.183  28.777   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      72.516  28.007   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      72.516  26.467   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      73.850  28.777   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      75.184  28.007   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      76.517  28.777   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      77.851  28.007   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      79.185  28.777   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      79.185  30.317   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      80.518  28.007   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      81.852  28.777   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      83.186  28.007   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      84.519  28.777   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      85.853  28.007   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      87.187  28.777   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      88.520  28.007   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      89.854  28.777   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      91.188  28.007   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      92.521  28.777   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      93.855  28.007   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      95.189  28.777   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      96.522  28.007   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      97.856  28.777   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      99.190  28.007   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     100.523  28.777   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     101.857  28.007   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     103.191  28.777   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     104.525  28.007   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     105.858  28.777   0.000  0.00  0.00           C+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   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   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                                                       
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   94    0
END

Download
3D PDB for NP0160323 (26-hydroxyhexatetracontan-21-one)
Download
SMILES for NP0160323 (26-hydroxyhexatetracontan-21-one)
CCCCCCCCCCCCCCCCCCCCC(O)CCCCC(=O)CCCCCCCCCCCCCCCCCCCC
Download
INCHI for NP0160323 (26-hydroxyhexatetracontan-21-one)
InChI=1S/C46H92O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-45(47)43-39-40-44-46(48)42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45,47H,3-44H2,1-2H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC46H92O2
Average Mass677.2400 Da
Monoisotopic Mass676.70973 Da
IUPAC Name26-hydroxyhexatetracontan-21-one
Traditional Name26-hydroxyhexatetracontan-21-one
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCC(O)CCCCC(=O)CCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C46H92O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-45(47)43-39-40-44-46(48)42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45,47H,3-44H2,1-2H3
InChI KeyIIUJXLYHGFPNOA-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Senna auriculataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohols  
Direct ParentFatty alcohols  
Alternative Parents
Substituents
  • Fatty alcohol
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • 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
logP11.03ALOGPS
logP18.35ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)18.48ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count43ChemAxon
Refractivity215.76 m³·mol⁻¹ChemAxon
Polarizability98.05 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 Compound102276396  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]