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Showing metabocard for Daminozide (HMDB0250838)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:58:56 UTC
Update Date2021-09-26 23:02:32 UTC
HMDB IDHMDB0250838
Secondary Accession NumbersNone
Metabolite Identification
Common NameDaminozide
DescriptionDaminozide belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. Based on a literature review a significant number of articles have been published on Daminozide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Daminozide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Daminozide 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 HMDB0250838 (Daminozide)

  Mrv1652307282022262D          

 11 10  0  0  0  0            999 V2000
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
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3D MOL for HMDB0250838 (Daminozide)

HMDB0250838
     RDKit          3D
Daminozide
 23 22  0  0  0  0  0  0  0  0999 V2000
   -3.0377    1.3324   -1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803    0.4209   -0.2276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089   -0.7127    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407    0.5906   -0.1471 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862   -0.3732   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913   -1.6104   -0.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024    0.0794    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762   -1.0743    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8723   -0.5038    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335   -0.4653   -0.8095 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3180    0.0036    1.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526    1.4262   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006    1.1232   -2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492    2.3441   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675   -1.5572    0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4622   -0.4087    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166   -1.1461   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064    1.6139   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321    0.6969    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684    0.7053   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013   -1.7219    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177   -1.7312   -0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0058    0.9682    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
 11 23  1  0
M  END
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3D SDF for HMDB0250838 (Daminozide)

  Mrv1652307282022262D          

 11 10  0  0  0  0            999 V2000
    3.9039    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250838

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)NC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)

> <INCHI_KEY>
NOQGZXFMHARMLW-UHFFFAOYSA-N

> <FORMULA>
C6H12N2O3

> <MOLECULAR_WEIGHT>
160.1711

> <EXACT_MASS>
160.08479226

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.928800548799368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(N',N'-dimethylhydrazinecarbonyl)propanoic acid

> <ALOGPS_LOGP>
-2.35

> <JCHEM_LOGP>
-1.336131124

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.490520301803446

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.499059520699453

> <JCHEM_PKA_STRONGEST_BASIC>
2.1901411137449056

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
38.4526

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
daminozide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0250838 (Daminozide)

HMDB0250838
     RDKit          3D
Daminozide
 23 22  0  0  0  0  0  0  0  0999 V2000
   -3.0377    1.3324   -1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803    0.4209   -0.2276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089   -0.7127    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407    0.5906   -0.1471 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862   -0.3732   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913   -1.6104   -0.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024    0.0794    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762   -1.0743    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8723   -0.5038    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335   -0.4653   -0.8095 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3180    0.0036    1.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526    1.4262   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006    1.1232   -2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492    2.3441   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675   -1.5572    0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4622   -0.4087    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166   -1.1461   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064    1.6139   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321    0.6969    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684    0.7053   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013   -1.7219    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177   -1.7312   -0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0058    0.9682    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
 11 23  1  0
M  END
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PDB for HMDB0250838 (Daminozide)

HEADER    PROTEIN                                 28-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-JUL-20         0                                  
HETATM    1  O   UNK     0       7.287   1.127   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.953   2.667   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.286   4.977   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       8.621   3.437   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       9.955   2.667   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.955   1.127   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    2    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0250838 (Daminozide)

COMPND    HMDB0250838
HETATM    1  C1  UNL     1      -3.038   1.332  -1.001  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.280   0.421  -0.228  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.909  -0.713   0.293  1.00  0.00           C  
HETATM    4  N2  UNL     1      -0.941   0.591  -0.147  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.086  -0.373  -0.058  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.091  -1.610  -0.037  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.502   0.079   0.016  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.476  -1.074   0.111  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.872  -0.504   0.169  1.00  0.00           C  
HETATM   10  O2  UNL     1       4.633  -0.465  -0.809  1.00  0.00           O  
HETATM   11  O3  UNL     1       4.318   0.004   1.379  1.00  0.00           O  
HETATM   12  H1  UNL     1      -4.053   1.426  -0.552  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.101   1.123  -2.088  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.549   2.344  -0.864  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.267  -1.557   0.616  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.462  -0.409   1.238  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.717  -1.146  -0.347  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.606   1.614  -0.151  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.632   0.697   0.957  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.768   0.705  -0.851  1.00  0.00           H  
HETATM   21  H10 UNL     1       2.301  -1.722   0.988  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.418  -1.731  -0.793  1.00  0.00           H  
HETATM   23  H12 UNL     1       4.006   0.968   1.627  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4
CONECT    3   15   16   17
CONECT    4    5   18
CONECT    5    6    6    7
CONECT    7    8   19   20
CONECT    8    9   21   22
CONECT    9   10   10   11
CONECT   11   23
END
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SMILES for HMDB0250838 (Daminozide)

CN(C)NC(=O)CCC(O)=O
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INCHI for HMDB0250838 (Daminozide)

InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-(dimethylamino)Succinamic acidChEMBL, MeSH
N-(dimethylamino)SuccinamateGenerator
Succinic acid, 2,2-dimethyl hydrazideMeSH
AlarMeSH
Alar-85MeSH
b9 RegulatorMeSH
Chemical FormulaC6H12N2O3
Average Molecular Weight160.1711
Monoisotopic Molecular Weight160.08479226
IUPAC Name3-(N',N'-dimethylhydrazinecarbonyl)propanoic acid
Traditional Namedaminozide
CAS Registry NumberNot Available
SMILES
CN(C)NC(=O)CCC(O)=O
InChI Identifier
InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)
InChI KeyNOQGZXFMHARMLW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentStraight chain fatty acids
Alternative Parents
Substituents
  • Straight chain fatty acid
  • Carboxylic acid hydrazide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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 ID14593
KEGG Compound IDC10996
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDaminozide
METLIN IDNot Available
PubChem CompoundNot Available
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 ]