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Showing metabocard for Carbohydrazide (HMDB0249636)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 06:20:27 UTC
Update Date2021-09-26 23:00:38 UTC
HMDB IDHMDB0249636
Secondary Accession NumbersNone
Metabolite Identification
Common NameCarbohydrazide
Descriptioncarbonyl dihydrazine, also known as 1,3-diaminourea or 4-aminosemicarbazide, belongs to the class of organic compounds known as hydrazidines. These are hydrazine derivatives with the general formula RC(NHNH2)2=NNH2. A carbonyl dihydrazine obtained by formal condensation between hydrazinecarboxylic acid and hydrazine. carbonyl dihydrazine is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Carbohydrazide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Carbohydrazide 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 HMDB0249636 (Carbohydrazide)

  Mrv1572004191603332D          

  6  5  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  2  1  4  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
M  END
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3D MOL for HMDB0249636 (Carbohydrazide)

HMDB0249636
     RDKit          3D
Carbohydrazide
 12 11  0  0  0  0  0  0  0  0999 V2000
    1.4919   -1.5042    0.7855 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225   -0.2076    0.5454 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278   -0.0708   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698   -1.1455   -1.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044    1.2107   -0.6836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009    1.8465    0.2721 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080   -1.8297    1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201   -2.1577    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584   -1.1818   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832    1.6224   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625    2.2497    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912    1.1679    0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
M  END
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3D SDF for HMDB0249636 (Carbohydrazide)

  Mrv1572004191603332D          

  6  5  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  2  1  4  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249636

> <DATABASE_NAME>
hmdb

> <SMILES>
NNC(O)=NN

> <INCHI_IDENTIFIER>
InChI=1S/CH6N4O/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6)

> <INCHI_KEY>
XEVRDFDBXJMZFG-UHFFFAOYSA-N

> <FORMULA>
CH6N4O

> <MOLECULAR_WEIGHT>
90.086

> <EXACT_MASS>
90.054160829

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
7.837035700637937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,N'-diaminocarbamimidic acid

> <ALOGPS_LOGP>
-1.51

> <JCHEM_LOGP>
-1.9574506052111889

> <ALOGPS_LOGS>
-0.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.135440858333983

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.997351959654205

> <JCHEM_PKA_STRONGEST_BASIC>
6.674284653461374

> <JCHEM_POLAR_SURFACE_AREA>
96.66000000000001

> <JCHEM_REFRACTIVITY>
33.2474

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbohydrazide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0249636 (Carbohydrazide)

HMDB0249636
     RDKit          3D
Carbohydrazide
 12 11  0  0  0  0  0  0  0  0999 V2000
    1.4919   -1.5042    0.7855 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225   -0.2076    0.5454 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278   -0.0708   -0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698   -1.1455   -1.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044    1.2107   -0.6836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009    1.8465    0.2721 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080   -1.8297    1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201   -2.1577    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584   -1.1818   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832    1.6224   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625    2.2497    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912    1.1679    0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  6 12  1  0
M  END
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PDB for HMDB0249636 (Carbohydrazide)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.770  -1.334   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       1.540   2.667   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       2.310   1.334   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
CONECT    1    4    5    6                                                  
CONECT    2    4                                                            
CONECT    3    5                                                            
CONECT    4    1    2                                                       
CONECT    5    1    3                                                       
CONECT    6    1                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0249636 (Carbohydrazide)

COMPND    HMDB0249636
HETATM    1  N1  UNL     1       1.492  -1.504   0.785  1.00  0.00           N  
HETATM    2  N2  UNL     1       1.022  -0.208   0.545  1.00  0.00           N  
HETATM    3  C1  UNL     1       0.128  -0.071  -0.374  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.370  -1.145  -1.113  1.00  0.00           O  
HETATM    5  N3  UNL     1      -0.404   1.211  -0.684  1.00  0.00           N  
HETATM    6  N4  UNL     1      -1.201   1.847   0.272  1.00  0.00           N  
HETATM    7  H1  UNL     1       1.508  -1.830   1.780  1.00  0.00           H  
HETATM    8  H2  UNL     1       1.820  -2.158   0.065  1.00  0.00           H  
HETATM    9  H3  UNL     1      -1.358  -1.182  -1.329  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.183   1.622  -1.600  1.00  0.00           H  
HETATM   11  H5  UNL     1      -0.563   2.250   0.993  1.00  0.00           H  
HETATM   12  H6  UNL     1      -1.891   1.168   0.660  1.00  0.00           H  
CONECT    1    2    7    8
CONECT    2    3    3
CONECT    3    4    5
CONECT    4    9
CONECT    5    6   10
CONECT    6   11   12
END
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SMILES for HMDB0249636 (Carbohydrazide)

NNC(O)=NN
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INCHI for HMDB0249636 (Carbohydrazide)

InChI=1S/CH6N4O/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6)
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaCH6N4O
Average Molecular Weight90.086
Monoisotopic Molecular Weight90.054160829
IUPAC NameN,N'-diaminocarbamimidic acid
Traditional Namecarbohydrazide
CAS Registry NumberNot Available
SMILES
NNC(O)=NN
InChI Identifier
InChI=1S/CH6N4O/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6)
InChI KeyXEVRDFDBXJMZFG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydrazidines. These are hydrazine derivatives with the general formula RC(NHNH2)2=NNH2.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassHydrazines and derivatives
Direct ParentHydrazidines
Alternative Parents
Substituents
  • Hydrazidine
  • Hydrazone
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73948
PDB IDNot Available
ChEBI ID61308
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 ]