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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:02:31 UTC

Update Date

2021-09-26 23:03:46 UTC

HMDB ID

HMDB0251652

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dynasore

Description

Dynasore belongs to the class of organic compounds known as naphthalenecarboxamides. Naphthalenecarboxamides are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings. Based on a literature review a significant number of articles have been published on Dynasore. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dynasore is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dynasore 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0251652
     RDKit          3D
Dynasore
 38 40  0  0  0  0  0  0  0  0999 V2000
   -0.2127    1.6587   -0.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404    0.5085    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308   -0.4433    0.4298 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969   -0.0626    0.3264 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886   -0.9394   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671   -0.5231   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    0.7747    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6159    1.2153    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5925    0.2786   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9187    0.6641   -0.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2603   -1.0348   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2563   -1.9314   -0.8862 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304   -1.4361   -0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677    0.2635    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224    1.3277   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690    1.1080   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0797    2.1823   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4447    2.0349   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0192    0.8468   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2158   -0.2055    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8318   -0.0881    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9929   -1.0970    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -0.9300    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282   -2.0242    0.9147 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1686   -1.4041    0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868   -1.9664   -0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    1.5230    0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8840    2.2351    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6290   -0.0069   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854   -2.8883   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7067   -2.4764   -0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4831    2.2739   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6528    3.1199   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1024    2.8462   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1104    0.7163   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6114   -1.1692    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3886   -2.0534    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283   -2.8971    1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 13  6  1  0
 23 14  1  0
 21 16  1  0
  3 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 15 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 22 37  1  0
 24 38  1  0
M  END


  Mrv1652309112111022D          

 24 26  0  0  0  0            999 V2000
    0.7145   -1.2375    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
  6 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251652

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC2=CC=CC=C2C=C1C(=O)NN=CC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14N2O4/c21-15-6-5-11(7-17(15)23)10-19-20-18(24)14-8-12-3-1-2-4-13(12)9-16(14)22/h1-10,21-23H,(H,20,24)

> <INCHI_KEY>
SYNDQCRDGGCQRZ-UHFFFAOYSA-N

> <FORMULA>
C18H14N2O4

> <MOLECULAR_WEIGHT>
322.32

> <EXACT_MASS>
322.095356939

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
33.361239074311115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-[(3,4-dihydroxyphenyl)methylidene]-3-hydroxynaphthalene-2-carbohydrazide

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.691915535333333

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.991797226855644

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.774464425203126

> <JCHEM_PKA_STRONGEST_BASIC>
1.4720221401826157

> <JCHEM_POLAR_SURFACE_AREA>
102.15

> <JCHEM_REFRACTIVITY>
90.6284

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-[(3,4-dihydroxyphenyl)methylidene]-3-hydroxynaphthalene-2-carbohydrazide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251652
     RDKit          3D
Dynasore
 38 40  0  0  0  0  0  0  0  0999 V2000
   -0.2127    1.6587   -0.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404    0.5085    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308   -0.4433    0.4298 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969   -0.0626    0.3264 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886   -0.9394   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671   -0.5231   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    0.7747    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6159    1.2153    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5925    0.2786   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9187    0.6641   -0.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2603   -1.0348   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2563   -1.9314   -0.8862 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304   -1.4361   -0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677    0.2635    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224    1.3277   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690    1.1080   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0797    2.1823   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4447    2.0349   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0192    0.8468   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2158   -0.2055    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8318   -0.0881    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9929   -1.0970    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -0.9300    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282   -2.0242    0.9147 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1686   -1.4041    0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868   -1.9664   -0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    1.5230    0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8840    2.2351    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6290   -0.0069   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854   -2.8883   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7067   -2.4764   -0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4831    2.2739   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6528    3.1199   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1024    2.8462   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1104    0.7163   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6114   -1.1692    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3886   -2.0534    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283   -2.8971    1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 13  6  1  0
 23 14  1  0
 21 16  1  0
  3 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 15 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 22 37  1  0
 24 38  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       9.336  -2.310   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      10.669  -3.080   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      17.338  -5.390   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      17.338  -2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   24                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9    1                                                       
CONECT   11    7   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19                                                            
CONECT   23   18                                                            
CONECT   24    6                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0251652
HETATM    1  O1  UNL     1      -0.213   1.659  -0.269  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.640   0.509   0.102  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.331  -0.443   0.430  1.00  0.00           N  
HETATM    4  N2  UNL     1       1.697  -0.063   0.326  1.00  0.00           N  
HETATM    5  C2  UNL     1       2.589  -0.939  -0.002  1.00  0.00           C  
HETATM    6  C3  UNL     1       3.967  -0.523  -0.099  1.00  0.00           C  
HETATM    7  C4  UNL     1       4.321   0.775   0.152  1.00  0.00           C  
HETATM    8  C5  UNL     1       5.616   1.215   0.073  1.00  0.00           C  
HETATM    9  C6  UNL     1       6.592   0.279  -0.281  1.00  0.00           C  
HETATM   10  O2  UNL     1       7.919   0.664  -0.378  1.00  0.00           O  
HETATM   11  C7  UNL     1       6.260  -1.035  -0.539  1.00  0.00           C  
HETATM   12  O3  UNL     1       7.256  -1.931  -0.886  1.00  0.00           O  
HETATM   13  C8  UNL     1       4.930  -1.436  -0.445  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.068   0.263   0.159  1.00  0.00           C  
HETATM   15  C10 UNL     1      -2.922   1.328  -0.204  1.00  0.00           C  
HETATM   16  C11 UNL     1      -4.269   1.108  -0.153  1.00  0.00           C  
HETATM   17  C12 UNL     1      -5.080   2.182  -0.519  1.00  0.00           C  
HETATM   18  C13 UNL     1      -6.445   2.035  -0.492  1.00  0.00           C  
HETATM   19  C14 UNL     1      -7.019   0.847  -0.111  1.00  0.00           C  
HETATM   20  C15 UNL     1      -6.216  -0.206   0.248  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.832  -0.088   0.231  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.993  -1.097   0.576  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.601  -0.930   0.543  1.00  0.00           C  
HETATM   24  O4  UNL     1      -1.828  -2.024   0.915  1.00  0.00           O  
HETATM   25  H1  UNL     1       0.169  -1.404   0.743  1.00  0.00           H  
HETATM   26  H2  UNL     1       2.287  -1.966  -0.197  1.00  0.00           H  
HETATM   27  H3  UNL     1       3.564   1.523   0.432  1.00  0.00           H  
HETATM   28  H4  UNL     1       5.884   2.235   0.272  1.00  0.00           H  
HETATM   29  H5  UNL     1       8.629  -0.007  -0.633  1.00  0.00           H  
HETATM   30  H6  UNL     1       6.985  -2.888  -1.070  1.00  0.00           H  
HETATM   31  H7  UNL     1       4.707  -2.476  -0.655  1.00  0.00           H  
HETATM   32  H8  UNL     1      -2.483   2.274  -0.508  1.00  0.00           H  
HETATM   33  H9  UNL     1      -4.653   3.120  -0.820  1.00  0.00           H  
HETATM   34  H10 UNL     1      -7.102   2.846  -0.769  1.00  0.00           H  
HETATM   35  H11 UNL     1      -8.110   0.716  -0.085  1.00  0.00           H  
HETATM   36  H12 UNL     1      -6.611  -1.169   0.558  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.389  -2.053   0.884  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.228  -2.897   1.195  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   14
CONECT    3    4   25
CONECT    4    5    5
CONECT    5    6   26
CONECT    6    7    7   13
CONECT    7    8   27
CONECT    8    9    9   28
CONECT    9   10   11
CONECT   10   29
CONECT   11   12   13   13
CONECT   12   30
CONECT   13   31
CONECT   14   15   15   23
CONECT   15   16   32
CONECT   16   17   17   21
CONECT   17   18   33
CONECT   18   19   19   34
CONECT   19   20   35
CONECT   20   21   21   36
CONECT   21   22
CONECT   22   23   23   37
CONECT   23   24
CONECT   24   38
END

HMDB0251652
     RDKit          3D
Dynasore
 38 40  0  0  0  0  0  0  0  0999 V2000
   -0.2127    1.6587   -0.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404    0.5085    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308   -0.4433    0.4298 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969   -0.0626    0.3264 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886   -0.9394   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671   -0.5231   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    0.7747    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6159    1.2153    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5925    0.2786   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9187    0.6641   -0.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2603   -1.0348   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2563   -1.9314   -0.8862 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304   -1.4361   -0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677    0.2635    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224    1.3277   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690    1.1080   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0797    2.1823   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4447    2.0349   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0192    0.8468   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2158   -0.2055    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8318   -0.0881    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9929   -1.0970    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -0.9300    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282   -2.0242    0.9147 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1686   -1.4041    0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868   -1.9664   -0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    1.5230    0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8840    2.2351    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6290   -0.0069   -0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854   -2.8883   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7067   -2.4764   -0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4831    2.2739   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6528    3.1199   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1024    2.8462   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1104    0.7163   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6114   -1.1692    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3886   -2.0534    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283   -2.8971    1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 13  6  1  0
 23 14  1  0
 21 16  1  0
  3 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 15 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 22 37  1  0
 24 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N'-(3,4-dihydroxybenzylidene)-3-hydroxy-2-naphthahydrazide	MeSH

Chemical Formula

C₁₈H₁₄N₂O₄

Average Molecular Weight

322.32

Monoisotopic Molecular Weight

322.095356939

IUPAC Name

N'-[(3,4-dihydroxyphenyl)methylidene]-3-hydroxynaphthalene-2-carbohydrazide

Traditional Name

N'-[(3,4-dihydroxyphenyl)methylidene]-3-hydroxynaphthalene-2-carbohydrazide

CAS Registry Number

Not Available

SMILES

OC1=CC2=CC=CC=C2C=C1C(=O)NN=CC1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C18H14N2O4/c21-15-6-5-11(7-17(15)23)10-19-20-18(24)14-8-12-3-1-2-4-13(12)9-16(14)22/h1-10,21-23H,(H,20,24)

InChI Key

SYNDQCRDGGCQRZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenecarboxamides. Naphthalenecarboxamides are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalenecarboxylic acids and derivatives

Direct Parent

Naphthalenecarboxamides

Alternative Parents

Substituents

2-naphthalenecarboxamide
2-naphthol
Salicylic acid or derivatives
Catechol
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Vinylogous acid
Carboxylic acid derivative
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.53	ALOGPS
logP	3.69	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	7.77	ChemAxon
pKa (Strongest Basic)	1.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	102.15 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	90.63 m³·mol⁻¹	ChemAxon
Polarizability	33.36 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	175.255	30932474
DeepCCS	[M-H]-	172.897	30932474
DeepCCS	[M-2H]-	206.776	30932474
DeepCCS	[M+Na]+	182.003	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dynasore	OC1=CC2=CC=CC=C2C=C1C(=O)NN=CC1=CC(O)=C(O)C=C1	4179.2	Standard polar	33892256
Dynasore	OC1=CC2=CC=CC=C2C=C1C(=O)NN=CC1=CC(O)=C(O)C=C1	2783.0	Standard non polar	33892256
Dynasore	OC1=CC2=CC=CC=C2C=C1C(=O)NN=CC1=CC(O)=C(O)C=C1	3684.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dynasore,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C=NN(C(=O)C2=CC3=CC=CC=C3C=C2O[Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	3335.4	Semi standard non polar	33892256
Dynasore,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C=NN(C(=O)C2=CC3=CC=CC=C3C=C2O[Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	3336.0	Standard non polar	33892256
Dynasore,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C=NN(C(=O)C2=CC3=CC=CC=C3C=C2O[Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	3708.6	Standard polar	33892256
Dynasore,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C=NN(C(=O)C2=CC3=CC=CC=C3C=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4169.3	Semi standard non polar	33892256
Dynasore,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C=NN(C(=O)C2=CC3=CC=CC=C3C=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4051.7	Standard non polar	33892256
Dynasore,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C=NN(C(=O)C2=CC3=CC=CC=C3C=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3937.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dynasore GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0901000000-da97e1b7ac980570b93d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dynasore GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dynasore GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dynasore GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dynasore GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dynasore GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dynasore GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dynasore GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dynasore GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dynasore GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dynasore GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dynasore GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dynasore GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dynasore GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dynasore GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dynasore GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dynasore GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dynasore GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dynasore GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dynasore GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dynasore GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dynasore GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dynasore GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dynasore GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dynasore GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dynasore 10V, Positive-QTOF	splash10-00di-0409000000-62eb750b848d1e83c9ba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dynasore 20V, Positive-QTOF	splash10-00di-0901000000-1c3c7e307da133fd52dc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dynasore 40V, Positive-QTOF	splash10-00di-2900000000-98d4f00a587269d259ab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dynasore 10V, Negative-QTOF	splash10-00di-0209000000-1ad605bba9808520f591	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dynasore 20V, Negative-QTOF	splash10-00dr-0912000000-ee76bbc0a9c25f548731	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dynasore 40V, Negative-QTOF	splash10-014l-1900000000-be689af57c7f1410af95	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26461667

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

708101

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Dynasore (HMDB0251652)

MOL for HMDB0251652 (Dynasore)

3D MOL for HMDB0251652 (Dynasore)

3D SDF for HMDB0251652 (Dynasore)

3D-SDF for HMDB0251652 (Dynasore)

PDB for HMDB0251652 (Dynasore)

3D PDB for HMDB0251652 (Dynasore)

SMILES for HMDB0251652 (Dynasore)

INCHI for HMDB0251652 (Dynasore)

Structure for HMDB0251652 (Dynasore)

3D Structure for HMDB0251652 (Dynasore)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra