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Showing NP-Card for heptacosyl-resorcinol (C27:0) (NP0050022)

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Record Information
Version1.0
Created at2022-03-17 21:21:57 UTC
Updated at2022-03-17 21:21:57 UTC
NP-MRD IDNP0050022
Secondary Accession NumbersNone
Natural Product Identification
Common Nameheptacosyl-resorcinol (C27:0)
Description5-Heptacosylresorcinol belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. 5-Heptacosylresorcinol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0050022 (heptacosyl-resorcinol (C27:0))


  Mrv1652308141918252D          

 35 35  0  0  0  0            999 V2000
    7.8592  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 32 28  1  0  0  0  0
 32 30  2  0  0  0  0
 33 29  2  0  0  0  0
 33 30  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
M  END
Download

3D MOL for NP0050022 (heptacosyl-resorcinol (C27:0))

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3D SDF for NP0050022 (heptacosyl-resorcinol (C27:0))

  Mrv1652308141918252D          

 35 35  0  0  0  0            999 V2000
    7.8592  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 32 28  1  0  0  0  0
 32 30  2  0  0  0  0
 33 29  2  0  0  0  0
 33 30  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050022

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-28-32(34)30-33(35)29-31/h28-30,34-35H,2-27H2,1H3

> <INCHI_KEY>
LNHZINSBVLHRFL-UHFFFAOYSA-N

> <FORMULA>
C33H60O2

> <MOLECULAR_WEIGHT>
488.841

> <EXACT_MASS>
488.459331172

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
67.98401757768542

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-heptacosylbenzene-1,3-diol

> <ALOGPS_LOGP>
10.62

> <JCHEM_LOGP>
13.438321852000001

> <ALOGPS_LOGS>
-7.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.811350807010252

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.359032641624808

> <JCHEM_PKA_STRONGEST_BASIC>
-5.665057916048593

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
154.68699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-heptacosylbenzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0050022 (heptacosyl-resorcinol (C27:0))
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PDB for NP0050022 (heptacosyl-resorcinol (C27:0))
HEADER    PROTEIN                                 14-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-19         0                                  
HETATM    1  C   UNK     0      14.671 -30.030   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004 -30.800   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.338 -30.030   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672 -30.800   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005 -30.030   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.339 -30.800   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.673 -30.030   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.006 -30.800   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.340 -30.030   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.674 -30.800   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.007 -30.030   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.341 -30.800   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.675 -30.030   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.008 -30.800   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.342 -30.030   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.676 -30.800   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.009 -30.030   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.343 -30.800   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.677 -30.030   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      40.010 -30.800   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      41.344 -30.030   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      42.678 -30.800   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      44.011 -30.030   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      45.345 -30.800   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      46.679 -30.030   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      48.013 -30.800   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      49.346 -30.030   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      52.014 -30.030   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      50.680 -32.340   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      53.347 -32.340   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      50.680 -30.800   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      53.347 -30.800   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      52.014 -33.110   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      54.681 -30.030   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      52.014 -34.650   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   31                                                       
CONECT   28   31   32                                                       
CONECT   29   31   33                                                       
CONECT   30   32   33                                                       
CONECT   31   27   28   29                                                  
CONECT   32   28   30   34                                                  
CONECT   33   29   30   35                                                  
CONECT   34   32                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   70    0
END

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3D PDB for NP0050022 (heptacosyl-resorcinol (C27:0))
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SMILES for NP0050022 (heptacosyl-resorcinol (C27:0))
CCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1
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INCHI for NP0050022 (heptacosyl-resorcinol (C27:0))
InChI=1S/C33H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-28-32(34)30-33(35)29-31/h28-30,34-35H,2-27H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC33H60O2
Average Mass488.8410 Da
Monoisotopic Mass488.45933 Da
IUPAC Name5-heptacosylbenzene-1,3-diol
Traditional Name5-heptacosylbenzene-1,3-diol
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1
InChI Identifier
InChI=1S/C33H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-28-32(34)30-33(35)29-31/h28-30,34-35H,2-27H2,1H3
InChI KeyLNHZINSBVLHRFL-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenols  
Sub ClassBenzenediols  
Direct ParentResorcinols  
Alternative Parents
Substituents
  • Resorcinol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP10.62ALOGPS
logP13.44ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)9.36ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity154.69 m³·mol⁻¹ChemAxon
Polarizability67.98 ųChemAxon
Number of Rings1ChemAxon
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 Compound86043585  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available