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Showing NP-Card for (+)-Axiphenylalaninium (NP0081540)

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Record Information
Version2.0
Created at2022-04-29 02:32:41 UTC
Updated at2022-04-29 02:32:41 UTC
NP-MRD IDNP0081540
Secondary Accession NumbersNone
Natural Product Identification
Common Name(+)-Axiphenylalaninium
Description (+)-Axiphenylalaninium is found in Axinella polypoides.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0081540 ((+)-Axiphenylalaninium)


  Mrv1652304292204322D          

 18 19  0  0  1  0            999 V2000
    1.7561   -3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1702   -1.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575   -0.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   -0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3321    0.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076    0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042   -0.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160   -0.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  5 18  1  0  0  0  0
M  RAD  1   5   2
M  END
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3D MOL for NP0081540 ((+)-Axiphenylalaninium)

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3D SDF for NP0081540 ((+)-Axiphenylalaninium)

  Mrv1652304292204322D          

 18 19  0  0  1  0            999 V2000
    1.7561   -3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1702   -1.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575   -0.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   -0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3321    0.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076    0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042   -0.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160   -0.9792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  5 18  1  0  0  0  0
M  RAD  1   5   2
M  END
> <DATABASE_ID>
NP0081540

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[N]1(CCCCC1)[C@H](CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22NO2/c1-16(10-6-3-7-11-16)14(15(17)18)12-13-8-4-2-5-9-13/h2,4-5,8-9,14H,3,6-7,10-12H2,1H3,(H,17,18)/t14-/m1/s1

> <INCHI_KEY>
VXIIQCZJANTZMF-CQSZACIVSA-N

> <FORMULA>
C15H22NO2

> <MOLECULAR_WEIGHT>
248.346

> <EXACT_MASS>
248.165053952

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
27.932197388324116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(1-methyl-1lambda5-piperidin-1-yl)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-0.22

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
83.24120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(1-methyl-1lambda5-piperidin-1-yl)-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0081540 ((+)-Axiphenylalaninium)
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PDB for NP0081540 ((+)-Axiphenylalaninium)
HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       3.278  -6.750   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.944  -7.520   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.611  -6.750   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.611  -5.210   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.944  -4.440   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.278  -5.210   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.221  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.318  -3.026   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.041  -1.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.580  -1.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.303  -0.253   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.487   1.053   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.948   0.999   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.225  -0.361   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.037  -1.774   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.314  -0.414   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.577  -1.828   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   18                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    7   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    5                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

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3D PDB for NP0081540 ((+)-Axiphenylalaninium)
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SMILES for NP0081540 ((+)-Axiphenylalaninium)
C[N]1(CCCCC1)[C@H](CC1=CC=CC=C1)C(O)=O
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INCHI for NP0081540 ((+)-Axiphenylalaninium)
InChI=1S/C15H22NO2/c1-16(10-6-3-7-11-16)14(15(17)18)12-13-8-4-2-5-9-13/h2,4-5,8-9,14H,3,6-7,10-12H2,1H3,(H,17,18)/t14-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H22NO2
Average Mass248.3460 Da
Monoisotopic Mass248.16505 Da
IUPAC Name(2R)-2-(1-methyl-1lambda5-piperidin-1-yl)-3-phenylpropanoic acid
Traditional Name(2R)-2-(1-methyl-1lambda5-piperidin-1-yl)-3-phenylpropanoic acid
CAS Registry NumberNot Available
SMILES
C[N]1(CCCCC1)[C@H](CC1=CC=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C15H22NO2/c1-16(10-6-3-7-11-16)14(15(17)18)12-13-8-4-2-5-9-13/h2,4-5,8-9,14H,3,6-7,10-12H2,1H3,(H,17,18)/t14-/m1/s1
InChI KeyVXIIQCZJANTZMF-CQSZACIVSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Axinella polypoidesAnimalia
Chemical Taxonomy
ClassificationNot classified
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
logP-0.22ALOGPS
logS-4.3ALOGPS
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity83.24 m³·mol⁻¹ChemAxon
Polarizability27.93 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available