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Showing metabocard for Ethyl-3,4-dephostatin (HMDB0246019)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:03:46 UTC
Update Date2022-11-23 22:06:02 UTC
HMDB IDHMDB0246019
Secondary Accession NumbersNone
Metabolite Identification
Common NameEthyl-3,4-dephostatin
DescriptionEthyl-3,4-dephostatin belongs to the class of organic compounds known as phenylhydrazines. Phenylhydrazines are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl group. Based on a literature review a significant number of articles have been published on Ethyl-3,4-dephostatin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethyl-3,4-dephostatin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethyl-3,4-dephostatin 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 HMDB0246019 (Ethyl-3,4-dephostatin)

  Mrv1652309112101042D          

 13 13  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   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   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
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3D MOL for HMDB0246019 (Ethyl-3,4-dephostatin)

HMDB0246019
     RDKit          3D
3,4-Dephostatin, Ethyl-
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.3844    0.0556    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527    0.7311   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   -0.1670   -0.7321 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8356   -0.9927   -1.7362 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940   -1.9070   -2.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344   -0.1908   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317   -1.3200    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641   -1.3521    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636   -0.2291    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0971   -0.2624    0.8348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720    0.9016   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9470    2.0407   -0.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8505    0.9287   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774   -0.5312    1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0249    0.8803    1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9573   -0.5570   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6159    1.4489   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152    1.3878    0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -2.2274    0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263   -2.2485    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4708   -1.1177    1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5451    2.9026   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675    1.8255   -0.8644 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
  3  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
 13  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  7 19  1  0
  8 20  1  0
 10 21  1  0
 12 22  1  0
 13 23  1  0
M  END
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3D SDF for HMDB0246019 (Ethyl-3,4-dephostatin)

  Mrv1652309112101042D          

 13 13  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   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   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246019

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(N=O)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N2O3/c1-2-10(9-13)6-3-4-7(11)8(12)5-6/h3-5,11-12H,2H2,1H3

> <INCHI_KEY>
ZTXUSFPBLYQDDN-UHFFFAOYSA-N

> <FORMULA>
C8H10N2O3

> <MOLECULAR_WEIGHT>
182.179

> <EXACT_MASS>
182.06914219

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.75748674588566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[ethyl(nitroso)amino]benzene-1,2-diol

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.4462495823333332

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.237155564390994

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.84954501174104

> <JCHEM_PKA_STRONGEST_BASIC>
-3.291536622755561

> <JCHEM_POLAR_SURFACE_AREA>
73.13

> <JCHEM_REFRACTIVITY>
48.5385

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[ethyl(nitroso)amino]benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246019 (Ethyl-3,4-dephostatin)

HMDB0246019
     RDKit          3D
3,4-Dephostatin, Ethyl-
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.3844    0.0556    0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527    0.7311   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   -0.1670   -0.7321 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8356   -0.9927   -1.7362 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940   -1.9070   -2.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344   -0.1908   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317   -1.3200    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641   -1.3521    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636   -0.2291    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0971   -0.2624    0.8348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720    0.9016   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9470    2.0407   -0.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8505    0.9287   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774   -0.5312    1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0249    0.8803    1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9573   -0.5570   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6159    1.4489   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152    1.3878    0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -2.2274    0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263   -2.2485    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4708   -1.1177    1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5451    2.9026   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675    1.8255   -0.8644 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
  3  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
 13  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  7 19  1  0
  8 20  1  0
 10 21  1  0
 12 22  1  0
 13 23  1  0
M  END
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PDB for HMDB0246019 (Ethyl-3,4-dephostatin)

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       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7                                                            
CONECT   11    6                                                            
CONECT   12    3   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0246019 (Ethyl-3,4-dephostatin)

COMPND    HMDB0246019
HETATM    1  C1  UNL     1       3.384   0.056   0.637  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.253   0.731  -0.071  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.334  -0.167  -0.732  1.00  0.00           N  
HETATM    4  N2  UNL     1       1.836  -0.993  -1.736  1.00  0.00           N  
HETATM    5  O1  UNL     1       1.194  -1.907  -2.278  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.034  -0.191  -0.343  1.00  0.00           C  
HETATM    7  C4  UNL     1      -0.632  -1.320   0.173  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.964  -1.352   0.562  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.764  -0.229   0.446  1.00  0.00           C  
HETATM   10  O2  UNL     1      -4.097  -0.262   0.835  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.172   0.902  -0.068  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.947   2.041  -0.195  1.00  0.00           O  
HETATM   13  C8  UNL     1      -0.851   0.929  -0.453  1.00  0.00           C  
HETATM   14  H1  UNL     1       2.977  -0.531   1.464  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.025   0.880   1.051  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.957  -0.557  -0.112  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.616   1.449  -0.856  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.715   1.388   0.665  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.021  -2.227   0.279  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.426  -2.248   0.968  1.00  0.00           H  
HETATM   21  H8  UNL     1      -4.471  -1.118   1.201  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.545   2.903  -0.571  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.368   1.826  -0.864  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4    6
CONECT    4    5    5
CONECT    6    7    7   13
CONECT    7    8   19
CONECT    8    9    9   20
CONECT    9   10   11
CONECT   10   21
CONECT   11   12   13   13
CONECT   12   22
CONECT   13   23
END
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SMILES for HMDB0246019 (Ethyl-3,4-dephostatin)

CCN(N=O)C1=CC(O)=C(O)C=C1
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INCHI for HMDB0246019 (Ethyl-3,4-dephostatin)

InChI=1S/C8H10N2O3/c1-2-10(9-13)6-3-4-7(11)8(12)5-6/h3-5,11-12H,2H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-(Ethyl)(nitroso)amino-3,4-benzenediolHMDB
Et-3,4-dephostatinHMDB
Chemical FormulaC8H10N2O3
Average Molecular Weight182.179
Monoisotopic Molecular Weight182.06914219
IUPAC Name4-[ethyl(nitroso)amino]benzene-1,2-diol
Traditional Name4-[ethyl(nitroso)amino]benzene-1,2-diol
CAS Registry NumberNot Available
SMILES
CCN(N=O)C1=CC(O)=C(O)C=C1
InChI Identifier
InChI=1S/C8H10N2O3/c1-2-10(9-13)6-3-4-7(11)8(12)5-6/h3-5,11-12H,2H2,1H3
InChI KeyZTXUSFPBLYQDDN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylhydrazines. Phenylhydrazines are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylhydrazines
Direct ParentPhenylhydrazines
Alternative Parents
Substituents
  • Phenylhydrazine
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Organic n-nitroso compound
  • Organic nitroso compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Predicted Chromatographic Properties
Spectra
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 ID21169462
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound135445721
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. 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 ]