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Showing metabocard for Neocuproine (HMDB0255520)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:10:10 UTC
Update Date2021-09-26 23:10:24 UTC
HMDB IDHMDB0255520
Secondary Accession NumbersNone
Metabolite Identification
Common NameNeocuproine
Descriptionneocuproine, also known as DMPHEN, belongs to the class of organic compounds known as phenanthrolines. These are aromatic polycyclic compounds containing the phenanthroline skeleton, which is a derivative of phenanthrene, and consists of two pyridine rings non-linearly joined by a benzene ring. Relative to 1,10-phenanthroline, neocuproine bears steric bulk flanking the nitrogen donor sites. Neocuproine has also been discovered to have properties that cause fragmentation and disappearance of the melanin in adult zebrafish melanocytes. Neocuproine is a heterocyclic organic compound and chelating agent. neocuproine is a very strong basic compound (based on its pKa). Neocuproine proved to be highly selective for copper(I). Neocuproine can be prepared by sequential Skraup reactions (Doebner-Miller reaction/condensation) of o-nitroaniline (2-Nitroaniline) with crotonaldehyde diacetate. This method gives higher yields but is less economical. This compound has been identified in human blood as reported by (PMID: 31557052 ). Neocuproine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Neocuproine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0255520 (Neocuproine)


  Mrv1533004241523462D          

 16 18  0  0  0  0            999 V2000
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
Download

3D MOL for HMDB0255520 (Neocuproine)

HMDB0255520
     RDKit          3D
Neocuproine
 28 30  0  0  0  0  0  0  0  0999 V2000
    3.5777    2.1165    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740    0.8533    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024   -0.3802    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -1.5383    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752   -1.5007    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068   -2.6448   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723   -2.5957   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4694   -1.3527   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8468   -1.2891   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4116   -0.0270   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991    1.1060   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2929    2.4206   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2592    1.0102   -0.0324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970   -0.2041   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -0.2531    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303    0.8727    0.1323 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574    2.9438    0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    2.0606    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0607    2.2583   -0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4840   -0.3987    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257   -2.5160    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032   -3.6019   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4196   -3.5259   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -2.1625   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4971    0.0754   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5282    3.2009    0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6876    2.6160   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1318    2.4564    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  2  1  0
 15  5  1  0
 14  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
M  END
Download

3D SDF for HMDB0255520 (Neocuproine)


  Mrv1533004241523462D          

 16 18  0  0  0  0            999 V2000
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255520

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC2=C(C=C1)C=CC1=C2N=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N2/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9/h3-8H,1-2H3

> <INCHI_KEY>
IYRGXJIJGHOCFS-UHFFFAOYSA-N

> <FORMULA>
C14H12N2

> <MOLECULAR_WEIGHT>
208.264

> <EXACT_MASS>
208.100048394

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.774133957235236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,9-dimethyl-1,10-phenanthroline

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.5512954646666666

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.450012980473774

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
63.0836

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
neocuproine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0255520 (Neocuproine)

HMDB0255520
     RDKit          3D
Neocuproine
 28 30  0  0  0  0  0  0  0  0999 V2000
    3.5777    2.1165    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740    0.8533    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024   -0.3802    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -1.5383    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752   -1.5007    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068   -2.6448   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723   -2.5957   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4694   -1.3527   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8468   -1.2891   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4116   -0.0270   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991    1.1060   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2929    2.4206   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2592    1.0102   -0.0324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970   -0.2041   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -0.2531    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303    0.8727    0.1323 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574    2.9438    0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    2.0606    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0607    2.2583   -0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4840   -0.3987    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257   -2.5160    0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032   -3.6019   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4196   -3.5259   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -2.1625   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4971    0.0754   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5282    3.2009    0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6876    2.6160   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1318    2.4564    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  2  1  0
 15  5  1  0
 14  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
M  END
Download

PDB for HMDB0255520 (Neocuproine)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       5.184  -0.564   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.104  -0.564   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.206  -1.897   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10    4   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END
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3D PDB for HMDB0255520 (Neocuproine)

COMPND    HMDB0255520
HETATM    1  C1  UNL     1       3.578   2.117   0.312  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.774   0.853   0.216  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.402  -0.380   0.212  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.656  -1.538   0.124  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.275  -1.501   0.038  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.507  -2.645  -0.051  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.872  -2.596  -0.136  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.469  -1.353  -0.130  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.847  -1.289  -0.214  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.412  -0.027  -0.205  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.599   1.106  -0.114  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.293   2.421  -0.111  1.00  0.00           C  
HETATM   13  N1  UNL     1      -1.259   1.010  -0.032  1.00  0.00           N  
HETATM   14  C13 UNL     1      -0.697  -0.204  -0.040  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.685  -0.253   0.045  1.00  0.00           C  
HETATM   16  N2  UNL     1       1.430   0.873   0.132  1.00  0.00           N  
HETATM   17  H1  UNL     1       2.857   2.944   0.422  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.341   2.061   1.089  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.061   2.258  -0.698  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.484  -0.399   0.280  1.00  0.00           H  
HETATM   21  H5  UNL     1       3.126  -2.516   0.119  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.003  -3.602  -0.054  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.420  -3.526  -0.204  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.467  -2.162  -0.285  1.00  0.00           H  
HETATM   25  H9  UNL     1      -4.497   0.075  -0.270  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.528   3.201   0.090  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.688   2.616  -1.131  1.00  0.00           H  
HETATM   28  H12 UNL     1      -4.132   2.456   0.595  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3   16
CONECT    3    4   20
CONECT    4    5    5   21
CONECT    5    6   15
CONECT    6    7    7   22
CONECT    7    8   23
CONECT    8    9    9   14
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   12   13
CONECT   12   26   27   28
CONECT   13   14   14
CONECT   14   15
CONECT   15   16   16
END
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SMILES for HMDB0255520 (Neocuproine)

CC1=NC2=C(C=C1)C=CC1=C2N=C(C)C=C1
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INCHI for HMDB0255520 (Neocuproine)

InChI=1S/C14H12N2/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9/h3-8H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,9-Dimethyl-O-phenanthrolineChEBI
2,9-DimethylphenanthrolineChEBI
DMPHENChEBI
NeocuproinChEBI
Neocuproine hydrochlorideMeSH
Neocuproine monohydrochlorideMeSH
3,6-Dimethyl-4,5-phenanthrolineMeSH
2,9-Dimethyl-1,10-phenanthrolineMeSH
Chemical FormulaC14H12N2
Average Molecular Weight208.264
Monoisotopic Molecular Weight208.100048394
IUPAC Name2,9-dimethyl-1,10-phenanthroline
Traditional Nameneocuproine
CAS Registry NumberNot Available
SMILES
CC1=NC2=C(C=C1)C=CC1=C2N=C(C)C=C1
InChI Identifier
InChI=1S/C14H12N2/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9/h3-8H,1-2H3
InChI KeyIYRGXJIJGHOCFS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenanthrolines. These are aromatic polycyclic compounds containing the phenanthroline skeleton, which is a derivative of phenanthrene, and consists of two pyridine rings non-linearly joined by a benzene ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPhenanthrolines
Sub ClassNot Available
Direct ParentPhenanthrolines
Alternative Parents
Substituents
  • 1,10-phenanthroline
  • Quinoline
  • Methylpyridine
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.2ALOGPS
logP2.55ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)5.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity63.08 m³·mol⁻¹ChemAxon
Polarizability23.77 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+153.22230932474
DeepCCS[M-H]-150.82630932474
DeepCCS[M-2H]-183.82630932474
DeepCCS[M+Na]+159.15630932474
AllCCS[M+H]+143.732859911
AllCCS[M+H-H2O]+139.232859911
AllCCS[M+NH4]+147.932859911
AllCCS[M+Na]+149.132859911
AllCCS[M-H]-149.432859911
AllCCS[M+Na-2H]-149.032859911
AllCCS[M+HCOO]-148.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
NeocuproineCC1=NC2=C(C=C1)C=CC1=C2N=C(C)C=C12797.8Standard polar33892256
NeocuproineCC1=NC2=C(C=C1)C=CC1=C2N=C(C)C=C11874.5Standard non polar33892256
NeocuproineCC1=NC2=C(C=C1)C=CC1=C2N=C(C)C=C12119.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Neocuproine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-1970000000-e5e095a20497e5f8de182021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neocuproine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Neocuproine 10V, Positive-QTOFsplash10-0a4i-0090000000-4ba531f79410b3f4f4572021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Neocuproine 30V, Positive-QTOFsplash10-0a4i-0390000000-6e3c562d084716c2cfb02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Neocuproine 50V, Positive-QTOFsplash10-0a4i-0930000000-cf566c0e4a2714e865be2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Neocuproine 50V, Positive-QTOFsplash10-0a4i-0950000000-a9eaf6b943f1b358480a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Neocuproine 6V, Positive-QTOFsplash10-0a4i-0390000000-ed34ad890fa41ac85da02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Neocuproine 6V, Positive-QTOFsplash10-0a4i-0090000000-ff7c6775d283cfecd9b92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Neocuproine 10V, Positive-QTOFsplash10-0a4i-0090000000-350f3d4477d6ae8c28522021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Neocuproine 10V, Positive-QTOFsplash10-0a4i-0090000000-09bbd9ffad61edf8f13d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Neocuproine 10V, Positive-QTOFsplash10-0a4i-0090000000-9a1c694135c321e585fc2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Neocuproine 10V, Positive-QTOFsplash10-0a4i-0090000000-97dfc1770ff4b39446a72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Neocuproine 10V, Positive-QTOFsplash10-0a4i-0090000000-a6e07e8e4fe0a2e625592021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Neocuproine 6V, Positive-QTOFsplash10-0a4i-0090000000-a9821bc59826b369f92a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Neocuproine 30V, Positive-QTOFsplash10-0a4i-0390000000-eced5d98e1d9b22366c12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Neocuproine 50V, Positive-QTOFsplash10-0a4i-0940000000-561b6325d97379c00a952021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Neocuproine 30V, Positive-QTOFsplash10-0a4i-0390000000-a0960ffd1ee4fb8fc3552021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neocuproine 10V, Positive-QTOFsplash10-0a4i-0090000000-16fe94230569437c05662019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neocuproine 20V, Positive-QTOFsplash10-0a4i-0190000000-6e09b8a41231e3b91cdd2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neocuproine 40V, Positive-QTOFsplash10-00kf-0900000000-1b7d0b0ea9022cb7ae952019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neocuproine 10V, Negative-QTOFsplash10-0a4i-0090000000-6c238f70188474039da62019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neocuproine 20V, Negative-QTOFsplash10-0a4i-0090000000-3ab08e73da389e38e78e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neocuproine 40V, Negative-QTOFsplash10-0a4i-0490000000-6f05d9b0c3d525d1718c2019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNeocuproine
METLIN IDNot Available
PubChem Compound65237
PDB IDNot Available
ChEBI ID91222
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]