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Showing metabocard for L-Dopaquinone (HMDB0039119)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:29:08 UTC
Update Date2022-03-07 02:56:05 UTC
HMDB IDHMDB0039119
Secondary Accession Numbers
  • HMDB39119
Metabolite Identification
Common NameL-Dopaquinone
DescriptionL-Dopaquinone belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review a significant number of articles have been published on L-Dopaquinone.
Structure
Data?1563863317
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039119 (L-Dopaquinone)


  Mrv0541 05061310522D          

 14 14  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0039119 (L-Dopaquinone)

HMDB0039119
     RDKit          3D
L-Dopaquinone
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.1950    0.7424   -0.4378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905    0.1150   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9042    1.0756    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821    0.5463    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509    0.3650    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -0.1525    1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285   -0.3166    2.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767   -0.4881    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3516   -0.9387   -0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957   -0.2702   -1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805    0.1986   -1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989   -1.1245    0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481   -1.4572    0.9045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713   -1.9257    0.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772    1.6772   -0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4390    0.8593    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841   -0.0736   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998    1.2206    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669    2.0176   -0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511    0.6176    2.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -0.5196   -2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220    0.3512   -2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5640   -2.5196   -0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 11  4  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
 10 21  1  0
 11 22  1  0
 14 23  1  0
M  END
Download

3D SDF for HMDB0039119 (L-Dopaquinone)


  Mrv0541 05061310522D          

 14 14  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039119

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1=CC(=O)C(=O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)

> <INCHI_KEY>
AHMIDUVKSGCHAU-UHFFFAOYSA-N

> <FORMULA>
C9H9NO4

> <MOLECULAR_WEIGHT>
195.1721

> <EXACT_MASS>
195.053157781

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.1178388669802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-2.0996093301828904

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8696975640830837

> <JCHEM_PKA_STRONGEST_BASIC>
9.06375153550613

> <JCHEM_POLAR_SURFACE_AREA>
97.46000000000001

> <JCHEM_REFRACTIVITY>
49.478100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039119 (L-Dopaquinone)

HMDB0039119
     RDKit          3D
L-Dopaquinone
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.1950    0.7424   -0.4378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905    0.1150   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9042    1.0756    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821    0.5463    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509    0.3650    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -0.1525    1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285   -0.3166    2.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767   -0.4881    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3516   -0.9387   -0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3957   -0.2702   -1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805    0.1986   -1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989   -1.1245    0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481   -1.4572    0.9045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713   -1.9257    0.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772    1.6772   -0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4390    0.8593    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841   -0.0736   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998    1.2206    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669    2.0176   -0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511    0.6176    2.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -0.5196   -2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220    0.3512   -2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5640   -2.5196   -0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 11  4  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
 10 21  1  0
 11 22  1  0
 14 23  1  0
M  END
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PDB for HMDB0039119 (L-Dopaquinone)

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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    7                                                       
CONECT    3    5    6                                                       
CONECT    4    5    8                                                       
CONECT    5    1    3    4                                                  
CONECT    6    3    9   10                                                  
CONECT    7    2    8   11                                                  
CONECT    8    4    7   12                                                  
CONECT    9    6   13   14                                                  
CONECT   10    6                                                            
CONECT   11    7                                                            
CONECT   12    8                                                            
CONECT   13    9                                                            
CONECT   14    9                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0039119 (L-Dopaquinone)

COMPND    HMDB0039119
HETATM    1  N1  UNL     1      -3.195   0.742  -0.438  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.890   0.115  -0.500  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.904   1.076   0.121  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.482   0.546   0.119  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.151   0.365   1.247  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.512  -0.152   1.281  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.128  -0.317   2.364  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.177  -0.488   0.029  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.352  -0.939  -0.003  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.396  -0.270  -1.194  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.180   0.199  -1.118  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.899  -1.124   0.309  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.948  -1.457   0.904  1.00  0.00           O  
HETATM   14  O4  UNL     1      -0.771  -1.926   0.423  1.00  0.00           O  
HETATM   15  H1  UNL     1      -3.177   1.677  -0.897  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.439   0.859   0.564  1.00  0.00           H  
HETATM   17  H3  UNL     1      -1.584  -0.074  -1.554  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.200   1.221   1.172  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.967   2.018  -0.459  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.651   0.618   2.191  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.888  -0.520  -2.135  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.622   0.351  -2.042  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.564  -2.520  -0.385  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3   12   17
CONECT    3    4   18   19
CONECT    4    5    5   11
CONECT    5    6   20
CONECT    6    7    7    8
CONECT    8    9    9   10
CONECT   10   11   11   21
CONECT   11   22
CONECT   12   13   13   14
CONECT   14   23
END
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SMILES for HMDB0039119 (L-Dopaquinone)

NC(CC1=CC(=O)C(=O)C=C1)C(O)=O
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INCHI for HMDB0039119 (L-Dopaquinone)

InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Dopa O-quinoneChEMBL, HMDB
O-DopaquinoneMeSH, HMDB
DopaquinoneMeSH, HMDB
Dopaquinone, (S)-isomerMeSH, HMDB
4-(2-Carboxy-2-aminoethyl)-1,2-benzoquinoneMeSH, HMDB
2-Amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoateGenerator
Chemical FormulaC9H9NO4
Average Molecular Weight195.1721
Monoisotopic Molecular Weight195.053157781
IUPAC Name2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid
Traditional Name2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid
CAS Registry NumberNot Available
SMILES
NC(CC1=CC(=O)C(=O)C=C1)C(O)=O
InChI Identifier
InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)
InChI KeyAHMIDUVKSGCHAU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • O-benzoquinone
  • Quinone
  • Ketone
  • Cyclic ketone
  • Amino acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic nitrogen compound
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Hydrocarbon derivative
  • Amine
  • Organic oxide
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
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
Water Solubility1.58 g/LALOGPS
logP-1.9ALOGPS
logP-2.1ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)9.06ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area97.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity49.48 m³·mol⁻¹ChemAxon
Polarizability18.12 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+144.87331661259
DarkChem[M-H]-139.7931661259
DeepCCS[M+H]+140.17630932474
DeepCCS[M-H]-136.93930932474
DeepCCS[M-2H]-173.54330932474
DeepCCS[M+Na]+149.08230932474
AllCCS[M+H]+142.532859911
AllCCS[M+H-H2O]+138.432859911
AllCCS[M+NH4]+146.332859911
AllCCS[M+Na]+147.432859911
AllCCS[M-H]-139.832859911
AllCCS[M+Na-2H]-140.432859911
AllCCS[M+HCOO]-141.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
L-DopaquinoneNC(CC1=CC(=O)C(=O)C=C1)C(O)=O3012.2Standard polar33892256
L-DopaquinoneNC(CC1=CC(=O)C(=O)C=C1)C(O)=O1695.1Standard non polar33892256
L-DopaquinoneNC(CC1=CC(=O)C(=O)C=C1)C(O)=O2095.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
L-Dopaquinone,1TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CC1=CC(=O)C(=O)C=C12065.6Semi standard non polar33892256
L-Dopaquinone,1TMS,isomer #2C[Si](C)(C)NC(CC1=CC(=O)C(=O)C=C1)C(=O)O2111.8Semi standard non polar33892256
L-Dopaquinone,2TMS,isomer #1C[Si](C)(C)NC(CC1=CC(=O)C(=O)C=C1)C(=O)O[Si](C)(C)C2156.9Semi standard non polar33892256
L-Dopaquinone,2TMS,isomer #1C[Si](C)(C)NC(CC1=CC(=O)C(=O)C=C1)C(=O)O[Si](C)(C)C2038.2Standard non polar33892256
L-Dopaquinone,2TMS,isomer #2C[Si](C)(C)N(C(CC1=CC(=O)C(=O)C=C1)C(=O)O)[Si](C)(C)C2247.0Semi standard non polar33892256
L-Dopaquinone,2TMS,isomer #2C[Si](C)(C)N(C(CC1=CC(=O)C(=O)C=C1)C(=O)O)[Si](C)(C)C2111.6Standard non polar33892256
L-Dopaquinone,3TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CC(=O)C(=O)C=C1)N([Si](C)(C)C)[Si](C)(C)C2272.9Semi standard non polar33892256
L-Dopaquinone,3TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CC(=O)C(=O)C=C1)N([Si](C)(C)C)[Si](C)(C)C2184.1Standard non polar33892256
L-Dopaquinone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC(=O)C(=O)C=C12333.4Semi standard non polar33892256
L-Dopaquinone,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC1=CC(=O)C(=O)C=C1)C(=O)O2362.7Semi standard non polar33892256
L-Dopaquinone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC1=CC(=O)C(=O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C2642.8Semi standard non polar33892256
L-Dopaquinone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC1=CC(=O)C(=O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C2501.9Standard non polar33892256
L-Dopaquinone,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(CC1=CC(=O)C(=O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C2738.7Semi standard non polar33892256
L-Dopaquinone,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(CC1=CC(=O)C(=O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C2540.1Standard non polar33892256
L-Dopaquinone,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC(=O)C(=O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2991.2Semi standard non polar33892256
L-Dopaquinone,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC(=O)C(=O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2809.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - L-Dopaquinone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fml-5900000000-3f77b48d5f42d89513242017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Dopaquinone GC-MS (1 TMS) - 70eV, Positivesplash10-0udi-4910000000-dccd3d9d4cceeaf64aa72017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Dopaquinone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Dopaquinone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Dopaquinone 10V, Positive-QTOFsplash10-0ufs-0900000000-d1c114d7f976c74c615f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Dopaquinone 20V, Positive-QTOFsplash10-0ue9-1900000000-662d137e5426f439dc692015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Dopaquinone 40V, Positive-QTOFsplash10-0udi-9200000000-6dbb8ab9262bb219b8832015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Dopaquinone 10V, Negative-QTOFsplash10-0006-0900000000-af5c0b9a3a0913d69ab52015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Dopaquinone 20V, Negative-QTOFsplash10-002f-0900000000-f5ca0211f962a4918c7e2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Dopaquinone 40V, Negative-QTOFsplash10-00di-7900000000-1397cdd82f8d772a68f72015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Dopaquinone 10V, Positive-QTOFsplash10-0udj-0900000000-2ca1383c9487e79be90a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Dopaquinone 20V, Positive-QTOFsplash10-0ff0-0900000000-92f4bf729acf4be5b6bf2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Dopaquinone 40V, Positive-QTOFsplash10-00e9-8900000000-d3972df871a20993fe052021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Dopaquinone 10V, Negative-QTOFsplash10-0006-0900000000-c319fd057861dc7d7ad42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Dopaquinone 20V, Negative-QTOFsplash10-00e9-3900000000-b64033d6c2ec2ca4314b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Dopaquinone 40V, Negative-QTOFsplash10-00di-5900000000-cde5f7d52f36428ed06e2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018629
KNApSAcK IDNot Available
Chemspider ID662
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkL-Dopaquinone
METLIN IDNot Available
PubChem Compound682
PDB IDNot Available
ChEBI IDNot Available
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .