Np mrd loader

Showing NP-Card for Glycinoprenol 11 (NP0049157)

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Record Information
Version2.0
Created at2022-03-17 21:08:01 UTC
Updated at2022-03-17 21:08:01 UTC
NP-MRD IDNP0049157
Secondary Accession NumbersNone
Natural Product Identification
Common NameGlycinoprenol 11
DescriptionGlycinoprenol 11 belongs to the class of organic compounds known as polyprenols. These are prenols with more than 4 consecutive isoprene units. Glycinoprenol 11 is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Glycinoprenol 11 has been detected, but not quantified in, pulses and soy beans. This could make glycinoprenol 11 a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0049157 (Glycinoprenol 11)


  Mrv0541 05061310312D          

 56 55  0  0  0  0            999 V2000
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    5.6974   -4.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 56 44  1  0  0  0  0
M  END
Download

3D MOL for NP0049157 (Glycinoprenol 11)

Download
3D SDF for NP0049157 (Glycinoprenol 11)

  Mrv0541 05061310312D          

 56 55  0  0  0  0            999 V2000
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   -1.7863   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0049157

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CO

> <INCHI_IDENTIFIER>
InChI=1S/C55H96O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h29,31,33,35,37,39,41,43,45-47,56H,13-28,30,32,34,36,38,40,42,44H2,1-12H3/b48-29+,49-31-,50-33-,51-35-,52-37+,53-39+,54-41+,55-43-

> <INCHI_KEY>
UXICBYIGXYAKQO-DGDFVRFVSA-N

> <FORMULA>
C55H96O

> <MOLECULAR_WEIGHT>
773.3501

> <EXACT_MASS>
772.746117694

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
103.53952275177996

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,6E,10E,14E,18Z,22Z,26Z,30E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30-octaen-1-ol

> <ALOGPS_LOGP>
10.64

> <JCHEM_LOGP>
18.656550215000006

> <ALOGPS_LOGS>
-6.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.33002421872553

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2170474067294528

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
262.85550000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,6E,10E,14E,18Z,22Z,26Z,30E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30-octaen-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0049157 (Glycinoprenol 11)
Download
PDB for NP0049157 (Glycinoprenol 11)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -10.319  -4.831   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.573  -2.814   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.334  -3.822   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.904  -4.831   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.143  -5.839   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.635  -1.806   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.635  -8.863   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.270 -10.375   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.904 -11.888   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.588 -15.920   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.081 -19.953   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.573 -23.986   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.245  -4.831   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.006  -5.839   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.232  -6.847   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.725  -2.814   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.217  -5.839   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.852  -7.351   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.486  -8.863   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.006 -12.896   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.499 -16.929   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.991 -20.961   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.081  -5.839   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.461  -6.343   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.158  -6.847   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.777  -7.351   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.523  -5.335   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.270  -3.318   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.889  -3.822   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.508  -4.327   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.762  -6.343   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.016  -8.359   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.397  -7.855   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.650  -9.871   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.031  -9.367   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.715 -11.384   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.461 -13.400   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.208 -15.416   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.954 -17.433   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.700 -19.449   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.446 -21.465   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.192 -23.482   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.357 -22.474   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.864  -4.327   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.626  -5.335   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.613  -6.343   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.979  -4.831   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.344  -3.318   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.471  -7.855   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.106  -9.367   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.740 -10.880   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.752 -14.912   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.245 -18.945   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -9.737 -22.978   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -13.812 -22.978   0.000  0.00  0.00           O+0
CONECT    1   45                                                            
CONECT    2   45                                                            
CONECT    3   46                                                            
CONECT    4   47                                                            
CONECT    5   48                                                            
CONECT    6   49                                                            
CONECT    7   50                                                            
CONECT    8   51                                                            
CONECT    9   52                                                            
CONECT   10   53                                                            
CONECT   11   54                                                            
CONECT   12   55                                                            
CONECT   13   23   24                                                       
CONECT   14   25   26                                                       
CONECT   15   27   28                                                       
CONECT   16   29   30                                                       
CONECT   17   31   32                                                       
CONECT   18   33   34                                                       
CONECT   19   35   36                                                       
CONECT   20   37   38                                                       
CONECT   21   39   40                                                       
CONECT   22   41   42                                                       
CONECT   23   13   45                                                       
CONECT   24   13   46                                                       
CONECT   25   14   46                                                       
CONECT   26   14   47                                                       
CONECT   27   15   47                                                       
CONECT   28   15   48                                                       
CONECT   29   16   48                                                       
CONECT   30   16   49                                                       
CONECT   31   17   49                                                       
CONECT   32   17   50                                                       
CONECT   33   18   50                                                       
CONECT   34   18   51                                                       
CONECT   35   19   51                                                       
CONECT   36   19   52                                                       
CONECT   37   20   52                                                       
CONECT   38   20   53                                                       
CONECT   39   21   53                                                       
CONECT   40   21   54                                                       
CONECT   41   22   54                                                       
CONECT   42   22   55                                                       
CONECT   43   44   55                                                       
CONECT   44   43   56                                                       
CONECT   45    1    2   23                                                  
CONECT   46    3   24   25                                                  
CONECT   47    4   26   27                                                  
CONECT   48    5   28   29                                                  
CONECT   49    6   30   31                                                  
CONECT   50    7   32   33                                                  
CONECT   51    8   34   35                                                  
CONECT   52    9   36   37                                                  
CONECT   53   10   38   39                                                  
CONECT   54   11   40   41                                                  
CONECT   55   12   42   43                                                  
CONECT   56   44                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  110    0
END

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3D PDB for NP0049157 (Glycinoprenol 11)
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SMILES for NP0049157 (Glycinoprenol 11)
CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CO
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INCHI for NP0049157 (Glycinoprenol 11)
InChI=1S/C55H96O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h29,31,33,35,37,39,41,43,45-47,56H,13-28,30,32,34,36,38,40,42,44H2,1-12H3/b48-29+,49-31-,50-33-,51-35-,52-37+,53-39+,54-41+,55-43-
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View in JSmol
SynonymsNot Available
Chemical FormulaC55H96O
Average Mass773.3501 Da
Monoisotopic Mass772.74612 Da
IUPAC Name(2Z,6E,10E,14E,18Z,22Z,26Z,30E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30-octaen-1-ol
Traditional Name(2Z,6E,10E,14E,18Z,22Z,26Z,30E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30-octaen-1-ol
CAS Registry Number121254-98-6
SMILES
CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CO
InChI Identifier
InChI=1S/C55H96O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h29,31,33,35,37,39,41,43,45-47,56H,13-28,30,32,34,36,38,40,42,44H2,1-12H3/b48-29+,49-31-,50-33-,51-35-,52-37+,53-39+,54-41+,55-43-
InChI KeyUXICBYIGXYAKQO-DGDFVRFVSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Glycine maxFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polyprenols. These are prenols with more than 4 consecutive isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassPolyprenols  
Direct ParentPolyprenols  
Alternative Parents
Substituents
  • Polyterpenoid
    • 

  • Bactoprenol
    • 

  • Polyprenol skeleton
    • 

  • Fatty alcohol
    • 

  • Fatty acyl
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • 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
logP10.64ALOGPS
logP18.66ChemAxon
logS-7ALOGPS
pKa (Strongest Acidic)16.33ChemAxon
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity262.86 m³·mol⁻¹ChemAxon
Polarizability103.54 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038536  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017922  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752393  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References