NP-MRD: Showing NP-Card for Campesteryl elaidate (NP0335639)

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Record Information

Version

2.0

Created at

2024-09-11 02:32:25 UTC

Updated at

2024-09-11 02:32:25 UTC

NP-MRD ID

NP0335639

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Campesteryl elaidate

Description

Based on a literature review very few articles have been published on Campesteryl elaidate.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262305042D          

 48 51  0  0  0  0            999 V2000
  -12.8605    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403   -3.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894   -1.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -1.6527    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
    1.5152   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 48 44  1  0  0  0  0
M  END


  Mrv2104 05262305042D          

 48 51  0  0  0  0            999 V2000
  -12.8605    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403   -3.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894   -1.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -1.6527    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
    1.5152   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5304   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
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 10  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0335639

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1/C46H80O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h15-16,26,35-37,39-43H,8-14,17-25,27-34H2,1-7H3/b16-15-

> <INCHI_KEY>
PBJGXWXGARTUCF-NXVVXOECNA-N

> <FORMULA>
C46H80O2

> <MOLECULAR_WEIGHT>
665.144

> <EXACT_MASS>
664.615831816

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
88.0013497626002

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl (9Z)-octadec-9-enoate

> <JCHEM_LOGP>
14.848177702666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042198548687182

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
209.07510000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-yl (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0     -24.006  13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.079  -5.830   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.542  -6.655   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.127  -2.901   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.577  -3.085   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.828  -1.532   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -22.673  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -22.673  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -21.339  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -21.339   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -20.005   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -20.005   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -18.672   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -18.672   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -17.338   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -14.671   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.590  -3.725   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.114  -2.261   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.037   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.132   2.016   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.572  -5.510   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.096  -4.045   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.608  -1.941   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.132  -0.476   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   35                                                            
CONECT    3   35                                                            
CONECT    4   36                                                            
CONECT    5   37                                                            
CONECT    6   45                                                            
CONECT    7   46                                                            
CONECT    8    1    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   44                                                       
CONECT   24   25   36                                                       
CONECT   25   24   37                                                       
CONECT   26   27   38                                                       
CONECT   27   26   40                                                       
CONECT   28   29   41                                                       
CONECT   29   28   42                                                       
CONECT   30   32   39                                                       
CONECT   31   33   43                                                       
CONECT   32   30   45                                                       
CONECT   33   31   46                                                       
CONECT   34   38   39                                                       
CONECT   35    2    3   36                                                  
CONECT   36    4   24   35                                                  
CONECT   37    5   25   41                                                  
CONECT   38   26   34   45                                                  
CONECT   39   30   34   48                                                  
CONECT   40   27   42   43                                                  
CONECT   41   28   37   46                                                  
CONECT   42   29   40   46                                                  
CONECT   43   31   40   45                                                  
CONECT   44   23   47   48                                                  
CONECT   45    6   32   38   43                                             
CONECT   46    7   33   41   42                                             
CONECT   47   44                                                            
CONECT   48   39   44                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Value	Source
Campesteryl elaidic acid	Generator

Chemical Formula

C₄₆H₈₀O₂

Average Mass

665.1440 Da

Monoisotopic Mass

664.61583 Da

IUPAC Name

1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl (9Z)-octadec-9-enoate

Traditional Name

1-(5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-yl (9Z)-octadec-9-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCC\C=C/CCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(C)C(C)C

InChI Identifier

InChI=1/C46H80O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h15-16,26,35-37,39-43H,8-14,17-25,27-34H2,1-7H3/b16-15-

InChI Key

PBJGXWXGARTUCF-NXVVXOECNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	14.85	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	209.08 m³·mol⁻¹	ChemAxon
Polarizability	88 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Campesteryl elaidate (NP0335639)

MOL for NP0335639 (Campesteryl elaidate)

3D MOL for NP0335639 (Campesteryl elaidate)

3D SDF for NP0335639 (Campesteryl elaidate)

3D-SDF for NP0335639 (Campesteryl elaidate)

PDB for NP0335639 (Campesteryl elaidate)

3D PDB for NP0335639 (Campesteryl elaidate)

SMILES for NP0335639 (Campesteryl elaidate)

INCHI for NP0335639 (Campesteryl elaidate)

Structure for NP0335639 (Campesteryl elaidate)

3D Structure for NP0335639 (Campesteryl elaidate)