Np mrd loader

Showing NP-Card for (23s)-23-(5-hydroxypentyl)pentatetracontan-22-one (NP0248170)

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Record Information
Version2.0
Created at2022-09-07 10:18:32 UTC
Updated at2022-09-07 10:18:32 UTC
NP-MRD IDNP0248170
Secondary Accession NumbersNone
Natural Product Identification
Common Name(23s)-23-(5-hydroxypentyl)pentatetracontan-22-one
Description(23S)-23-(5-hydroxypentyl)pentatetracontan-22-one 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. (23s)-23-(5-hydroxypentyl)pentatetracontan-22-one is found in Senna auriculata. Based on a literature review very few articles have been published on (23S)-23-(5-hydroxypentyl)pentatetracontan-22-one.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0248170 ((23s)-23-(5-hydroxypentyl)pentatetracontan-22-one)


  Mrv1652309072212182D          

 52 51  0  0  1  0            999 V2000
   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
   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  1  0  0  0  0  0  0  0  0  0
   40.9914   16.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7059   16.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7059   17.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4203   17.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4203   18.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1348   19.1289    0.0000 O   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
   41.7059   14.1789    0.0000 O   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
   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
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 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  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  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 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
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
Download

3D MOL for NP0248170 ((23s)-23-(5-hydroxypentyl)pentatetracontan-22-one)

Download
3D SDF for NP0248170 ((23s)-23-(5-hydroxypentyl)pentatetracontan-22-one)

  Mrv1652309072212182D          

 52 51  0  0  1  0            999 V2000
   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
   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  1  0  0  0  0  0  0  0  0  0
   40.9914   16.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7059   16.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7059   17.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4203   17.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4203   18.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1348   19.1289    0.0000 O   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
   41.7059   14.1789    0.0000 O   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
   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
 23 22  1  1  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  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 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
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0248170

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC[C@@H](CCCCCO)C(=O)CCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C50H100O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-41-45-49(46-42-40-44-48-51)50(52)47-43-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h49,51H,3-48H2,1-2H3/t49-/m0/s1

> <INCHI_KEY>
QEMGCGJVPUCROU-GGCSAXROSA-N

> <FORMULA>
C50H100O2

> <MOLECULAR_WEIGHT>
733.348

> <EXACT_MASS>
732.77233246

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
152

> <JCHEM_AVERAGE_POLARIZABILITY>
105.86398124267302

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(23S)-23-(5-hydroxypentyl)pentatetracontan-22-one

> <JCHEM_LOGP>
20.174680424

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.843942727332056

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922577955663758

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
234.3958

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(23S)-23-(5-hydroxypentyl)pentatetracontan-22-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0248170 ((23s)-23-(5-hydroxypentyl)pentatetracontan-22-one)
Download
PDB for NP0248170 ((23s)-23-(5-hydroxypentyl)pentatetracontan-22-one)
HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      47.176  28.777   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      48.510  28.007   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      49.844  28.777   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      51.177  28.007   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      52.511  28.777   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      53.845  28.007   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      55.178  28.777   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      56.512  28.007   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      57.846  28.777   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      59.179  28.007   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      60.513  28.777   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      61.847  28.007   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      63.180  28.777   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      64.514  28.007   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      65.848  28.777   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      67.182  28.007   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      68.515  28.777   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      69.849  28.007   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      71.183  28.777   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      72.516  28.007   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      73.850  28.777   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      75.184  28.007   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      76.517  28.777   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      76.517  30.317   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      77.851  31.087   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      77.851  32.627   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      79.185  33.397   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      79.185  34.937   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      80.518  35.707   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      77.851  28.007   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      77.851  26.467   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      79.185  28.777   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      80.518  28.007   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      81.852  28.777   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      83.186  28.007   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      84.519  28.777   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      85.853  28.007   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      87.187  28.777   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      88.520  28.007   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      89.854  28.777   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      91.188  28.007   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      92.521  28.777   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      93.855  28.007   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      95.189  28.777   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      96.522  28.007   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      97.856  28.777   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      99.190  28.007   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     100.523  28.777   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     101.857  28.007   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     103.191  28.777   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     104.525  28.007   0.000  0.00  0.00           C+0
HETATM   52  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                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   23   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   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   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  102    0
END

Download
3D PDB for NP0248170 ((23s)-23-(5-hydroxypentyl)pentatetracontan-22-one)
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SMILES for NP0248170 ((23s)-23-(5-hydroxypentyl)pentatetracontan-22-one)
CCCCCCCCCCCCCCCCCCCCCC[C@@H](CCCCCO)C(=O)CCCCCCCCCCCCCCCCCCCCC
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INCHI for NP0248170 ((23s)-23-(5-hydroxypentyl)pentatetracontan-22-one)
InChI=1S/C50H100O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-41-45-49(46-42-40-44-48-51)50(52)47-43-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h49,51H,3-48H2,1-2H3/t49-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC50H100O2
Average Mass733.3480 Da
Monoisotopic Mass732.77233 Da
IUPAC Name(23S)-23-(5-hydroxypentyl)pentatetracontan-22-one
Traditional Name(23S)-23-(5-hydroxypentyl)pentatetracontan-22-one
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCC[C@@H](CCCCCO)C(=O)CCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C50H100O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-41-45-49(46-42-40-44-48-51)50(52)47-43-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h49,51H,3-48H2,1-2H3/t49-/m0/s1
InChI KeyQEMGCGJVPUCROU-GGCSAXROSA-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
    • 

  • Ketone
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • 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
logP20.17ChemAxon
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count47ChemAxon
Refractivity234.4 m³·mol⁻¹ChemAxon
Polarizability105.86 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 Compound162877258  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]