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Showing metabocard for Semicarbazide (HMDB0258225)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 19:28:25 UTC
Update Date2021-09-26 23:14:59 UTC
HMDB IDHMDB0258225
Secondary Accession NumbersNone
Metabolite Identification
Common NameSemicarbazide
Descriptionsemicarbazide, also known as aminourea or aminoharnstoff, belongs to the class of organic compounds known as carboximidic acids and derivatives. Carboximidic acids and derivatives are compounds containing a carboximidic group, with the general formula R-C(=NR1)OR2. Based on a literature review a significant number of articles have been published on semicarbazide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Semicarbazide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Semicarbazide 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 HMDB0258225 (Semicarbazide)


  Mrv1652309112121282D          

  5  4  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   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
    0.8250    0.0000    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  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
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3D MOL for HMDB0258225 (Semicarbazide)

HMDB0258225
     RDKit          3D
Semicarbazide
 10  9  0  0  0  0  0  0  0  0999 V2000
    1.8269   -0.3704   -0.3181 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624    0.0697   -0.1936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030    0.5103   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7039   -0.2308    0.7035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.5594   -0.5621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772   -0.8137    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -0.9726   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718    1.1716   -0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5247   -0.3321    1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5051   -0.5913    0.1919 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
  3  5  2  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  4  9  1  0
  4 10  1  0
M  END
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3D SDF for HMDB0258225 (Semicarbazide)


  Mrv1652309112121282D          

  5  4  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   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
    0.8250    0.0000    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  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258225

> <DATABASE_NAME>
hmdb

> <SMILES>
NNC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)

> <INCHI_KEY>
DUIOPKIIICUYRZ-UHFFFAOYSA-N

> <FORMULA>
CH5N3O

> <MOLECULAR_WEIGHT>
75.071

> <EXACT_MASS>
75.043261793

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
6.490192689501294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aminourea

> <ALOGPS_LOGP>
-1.88

> <JCHEM_LOGP>
-1.6603095546666664

> <ALOGPS_LOGS>
0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.845257392488811

> <JCHEM_PKA_STRONGEST_BASIC>
3.0861612394112865

> <JCHEM_POLAR_SURFACE_AREA>
81.14

> <JCHEM_REFRACTIVITY>
17.6267

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
semicarbazide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0258225 (Semicarbazide)

HMDB0258225
     RDKit          3D
Semicarbazide
 10  9  0  0  0  0  0  0  0  0999 V2000
    1.8269   -0.3704   -0.3181 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624    0.0697   -0.1936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030    0.5103   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7039   -0.2308    0.7035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.5594   -0.5621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772   -0.8137    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -0.9726   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718    1.1716   -0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5247   -0.3321    1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5051   -0.5913    0.1919 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
  3  5  2  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  4  9  1  0
  4 10  1  0
M  END
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PDB for HMDB0258225 (Semicarbazide)

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       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       1.540  -2.667   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       1.540   0.000   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    5                                                       
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0258225 (Semicarbazide)

COMPND    HMDB0258225
HETATM    1  N1  UNL     1       1.827  -0.370  -0.318  1.00  0.00           N  
HETATM    2  N2  UNL     1       0.562   0.070  -0.194  1.00  0.00           N  
HETATM    3  C1  UNL     1      -0.703   0.510  -0.069  1.00  0.00           C  
HETATM    4  N3  UNL     1      -1.704  -0.231   0.703  1.00  0.00           N  
HETATM    5  O1  UNL     1      -1.183   1.559  -0.562  1.00  0.00           O  
HETATM    6  H1  UNL     1       2.177  -0.814   0.572  1.00  0.00           H  
HETATM    7  H2  UNL     1       2.081  -0.973  -1.117  1.00  0.00           H  
HETATM    8  H3  UNL     1       0.972   1.172  -0.906  1.00  0.00           H  
HETATM    9  H4  UNL     1      -1.525  -0.332   1.698  1.00  0.00           H  
HETATM   10  H5  UNL     1      -2.505  -0.591   0.192  1.00  0.00           H  
CONECT    1    2    6    7
CONECT    2    3    8
CONECT    3    4    5    5
CONECT    4    9   10
END
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SMILES for HMDB0258225 (Semicarbazide)

NNC(N)=O
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INCHI for HMDB0258225 (Semicarbazide)

InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
AminoharnstoffChEBI
AminoureaChEBI
CarbamidsaeurehydrazidChEBI
CarbamoylhydrazineChEBI
CarbamylhydrazineChEBI
CarbazamideChEBI
HydrazinecarboxamideChEBI
SemikarbazidChEBI
Carbamylhydrazine monohydrochlorideMeSH
Carbamylhydrazine, 14C-labeledMeSH
Chemical FormulaCH5N3O
Average Molecular Weight75.071
Monoisotopic Molecular Weight75.043261793
IUPAC Nameaminourea
Traditional Namesemicarbazide
CAS Registry NumberNot Available
SMILES
NNC(N)=O
InChI Identifier
InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)
InChI KeyDUIOPKIIICUYRZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboximidic acids and derivatives. Carboximidic acids and derivatives are compounds containing a carboximidic group, with the general formula R-C(=NR1)OR2.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboximidic acids and derivatives
Sub ClassNot Available
Direct ParentCarboximidic acids and derivatives
Alternative Parents
Substituents
  • Carboximidic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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
PropertyValueSource
logP-1.9ALOGPS
logP-1.7ChemAxon
logS0.64ALOGPS
pKa (Strongest Acidic)12.85ChemAxon
pKa (Strongest Basic)3.09ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area81.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity17.63 m³·mol⁻¹ChemAxon
Polarizability6.49 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+119.51330932474
DeepCCS[M-H]-117.68130932474
DeepCCS[M-2H]-153.00130932474
DeepCCS[M+Na]+126.70930932474
AllCCS[M+H]+125.432859911
AllCCS[M+H-H2O]+121.032859911
AllCCS[M+NH4]+129.532859911
AllCCS[M+Na]+130.632859911
AllCCS[M-H]-125.732859911
AllCCS[M+Na-2H]-131.432859911
AllCCS[M+HCOO]-137.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SemicarbazideNNC(N)=O2053.9Standard polar33892256
SemicarbazideNNC(N)=O895.4Standard non polar33892256
SemicarbazideNNC(N)=O1219.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Semicarbazide,1TMS,isomer #1C[Si](C)(C)NNC(N)=O1333.8Semi standard non polar33892256
Semicarbazide,1TMS,isomer #1C[Si](C)(C)NNC(N)=O1211.8Standard non polar33892256
Semicarbazide,1TMS,isomer #1C[Si](C)(C)NNC(N)=O2289.3Standard polar33892256
Semicarbazide,1TMS,isomer #2C[Si](C)(C)NC(=O)NN1341.4Semi standard non polar33892256
Semicarbazide,1TMS,isomer #2C[Si](C)(C)NC(=O)NN1217.8Standard non polar33892256
Semicarbazide,1TMS,isomer #2C[Si](C)(C)NC(=O)NN2481.8Standard polar33892256
Semicarbazide,1TMS,isomer #3C[Si](C)(C)N(N)C(N)=O1250.0Semi standard non polar33892256
Semicarbazide,1TMS,isomer #3C[Si](C)(C)N(N)C(N)=O1181.0Standard non polar33892256
Semicarbazide,1TMS,isomer #3C[Si](C)(C)N(N)C(N)=O2338.2Standard polar33892256
Semicarbazide,2TMS,isomer #1C[Si](C)(C)NNC(=O)N[Si](C)(C)C1421.5Semi standard non polar33892256
Semicarbazide,2TMS,isomer #1C[Si](C)(C)NNC(=O)N[Si](C)(C)C1320.8Standard non polar33892256
Semicarbazide,2TMS,isomer #1C[Si](C)(C)NNC(=O)N[Si](C)(C)C1914.3Standard polar33892256
Semicarbazide,2TMS,isomer #2C[Si](C)(C)N(NC(N)=O)[Si](C)(C)C1443.6Semi standard non polar33892256
Semicarbazide,2TMS,isomer #2C[Si](C)(C)N(NC(N)=O)[Si](C)(C)C1319.1Standard non polar33892256
Semicarbazide,2TMS,isomer #2C[Si](C)(C)N(NC(N)=O)[Si](C)(C)C2109.4Standard polar33892256
Semicarbazide,2TMS,isomer #3C[Si](C)(C)NN(C(N)=O)[Si](C)(C)C1318.6Semi standard non polar33892256
Semicarbazide,2TMS,isomer #3C[Si](C)(C)NN(C(N)=O)[Si](C)(C)C1282.2Standard non polar33892256
Semicarbazide,2TMS,isomer #3C[Si](C)(C)NN(C(N)=O)[Si](C)(C)C1951.3Standard polar33892256
Semicarbazide,2TMS,isomer #4C[Si](C)(C)N(C(=O)NN)[Si](C)(C)C1388.1Semi standard non polar33892256
Semicarbazide,2TMS,isomer #4C[Si](C)(C)N(C(=O)NN)[Si](C)(C)C1413.6Standard non polar33892256
Semicarbazide,2TMS,isomer #4C[Si](C)(C)N(C(=O)NN)[Si](C)(C)C2024.0Standard polar33892256
Semicarbazide,2TMS,isomer #5C[Si](C)(C)NC(=O)N(N)[Si](C)(C)C1336.4Semi standard non polar33892256
Semicarbazide,2TMS,isomer #5C[Si](C)(C)NC(=O)N(N)[Si](C)(C)C1295.2Standard non polar33892256
Semicarbazide,2TMS,isomer #5C[Si](C)(C)NC(=O)N(N)[Si](C)(C)C2160.6Standard polar33892256
Semicarbazide,3TMS,isomer #1C[Si](C)(C)NC(=O)NN([Si](C)(C)C)[Si](C)(C)C1491.4Semi standard non polar33892256
Semicarbazide,3TMS,isomer #1C[Si](C)(C)NC(=O)NN([Si](C)(C)C)[Si](C)(C)C1340.4Standard non polar33892256
Semicarbazide,3TMS,isomer #1C[Si](C)(C)NC(=O)NN([Si](C)(C)C)[Si](C)(C)C1772.8Standard polar33892256
Semicarbazide,3TMS,isomer #2C[Si](C)(C)NC(=O)N(N[Si](C)(C)C)[Si](C)(C)C1354.3Semi standard non polar33892256
Semicarbazide,3TMS,isomer #2C[Si](C)(C)NC(=O)N(N[Si](C)(C)C)[Si](C)(C)C1322.9Standard non polar33892256
Semicarbazide,3TMS,isomer #2C[Si](C)(C)NC(=O)N(N[Si](C)(C)C)[Si](C)(C)C1628.0Standard polar33892256
Semicarbazide,3TMS,isomer #3C[Si](C)(C)NNC(=O)N([Si](C)(C)C)[Si](C)(C)C1473.8Semi standard non polar33892256
Semicarbazide,3TMS,isomer #3C[Si](C)(C)NNC(=O)N([Si](C)(C)C)[Si](C)(C)C1370.5Standard non polar33892256
Semicarbazide,3TMS,isomer #3C[Si](C)(C)NNC(=O)N([Si](C)(C)C)[Si](C)(C)C1699.2Standard polar33892256
Semicarbazide,3TMS,isomer #4C[Si](C)(C)N(C(N)=O)N([Si](C)(C)C)[Si](C)(C)C1403.3Semi standard non polar33892256
Semicarbazide,3TMS,isomer #4C[Si](C)(C)N(C(N)=O)N([Si](C)(C)C)[Si](C)(C)C1310.7Standard non polar33892256
Semicarbazide,3TMS,isomer #4C[Si](C)(C)N(C(N)=O)N([Si](C)(C)C)[Si](C)(C)C1786.3Standard polar33892256
Semicarbazide,3TMS,isomer #5C[Si](C)(C)N(N)C(=O)N([Si](C)(C)C)[Si](C)(C)C1378.4Semi standard non polar33892256
Semicarbazide,3TMS,isomer #5C[Si](C)(C)N(N)C(=O)N([Si](C)(C)C)[Si](C)(C)C1421.9Standard non polar33892256
Semicarbazide,3TMS,isomer #5C[Si](C)(C)N(N)C(=O)N([Si](C)(C)C)[Si](C)(C)C1960.8Standard polar33892256
Semicarbazide,4TMS,isomer #1C[Si](C)(C)N(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1562.6Semi standard non polar33892256
Semicarbazide,4TMS,isomer #1C[Si](C)(C)N(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1486.0Standard non polar33892256
Semicarbazide,4TMS,isomer #1C[Si](C)(C)N(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1650.5Standard polar33892256
Semicarbazide,4TMS,isomer #2C[Si](C)(C)NC(=O)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1442.6Semi standard non polar33892256
Semicarbazide,4TMS,isomer #2C[Si](C)(C)NC(=O)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1399.2Standard non polar33892256
Semicarbazide,4TMS,isomer #2C[Si](C)(C)NC(=O)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1554.3Standard polar33892256
Semicarbazide,4TMS,isomer #3C[Si](C)(C)NN(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1421.9Semi standard non polar33892256
Semicarbazide,4TMS,isomer #3C[Si](C)(C)NN(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1437.8Standard non polar33892256
Semicarbazide,4TMS,isomer #3C[Si](C)(C)NN(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1496.1Standard polar33892256
Semicarbazide,5TMS,isomer #1C[Si](C)(C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1610.9Semi standard non polar33892256
Semicarbazide,5TMS,isomer #1C[Si](C)(C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1589.6Standard non polar33892256
Semicarbazide,5TMS,isomer #1C[Si](C)(C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1455.3Standard polar33892256
Semicarbazide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC(N)=O1590.5Semi standard non polar33892256
Semicarbazide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC(N)=O1411.2Standard non polar33892256
Semicarbazide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC(N)=O2547.3Standard polar33892256
Semicarbazide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)NN1546.2Semi standard non polar33892256
Semicarbazide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)NN1420.9Standard non polar33892256
Semicarbazide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)NN2653.6Standard polar33892256
Semicarbazide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(N)C(N)=O1446.9Semi standard non polar33892256
Semicarbazide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(N)C(N)=O1359.3Standard non polar33892256
Semicarbazide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(N)C(N)=O2561.3Standard polar33892256
Semicarbazide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC(=O)N[Si](C)(C)C(C)(C)C1880.5Semi standard non polar33892256
Semicarbazide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC(=O)N[Si](C)(C)C(C)(C)C1632.6Standard non polar33892256
Semicarbazide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC(=O)N[Si](C)(C)C(C)(C)C1960.5Standard polar33892256
Semicarbazide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(NC(N)=O)[Si](C)(C)C(C)(C)C1841.1Semi standard non polar33892256
Semicarbazide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(NC(N)=O)[Si](C)(C)C(C)(C)C1703.6Standard non polar33892256
Semicarbazide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(NC(N)=O)[Si](C)(C)C(C)(C)C2153.8Standard polar33892256
Semicarbazide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NN(C(N)=O)[Si](C)(C)C(C)(C)C1730.5Semi standard non polar33892256
Semicarbazide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NN(C(N)=O)[Si](C)(C)C(C)(C)C1631.6Standard non polar33892256
Semicarbazide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NN(C(N)=O)[Si](C)(C)C(C)(C)C2106.5Standard polar33892256
Semicarbazide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)NN)[Si](C)(C)C(C)(C)C1768.6Semi standard non polar33892256
Semicarbazide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)NN)[Si](C)(C)C(C)(C)C1795.9Standard non polar33892256
Semicarbazide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)NN)[Si](C)(C)C(C)(C)C2018.3Standard polar33892256
Semicarbazide,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(=O)N(N)[Si](C)(C)C(C)(C)C1744.9Semi standard non polar33892256
Semicarbazide,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(=O)N(N)[Si](C)(C)C(C)(C)C1660.1Standard non polar33892256
Semicarbazide,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(=O)N(N)[Si](C)(C)C(C)(C)C2275.7Standard polar33892256
Semicarbazide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2075.5Semi standard non polar33892256
Semicarbazide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1961.4Standard non polar33892256
Semicarbazide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1993.8Standard polar33892256
Semicarbazide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N(N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2020.8Semi standard non polar33892256
Semicarbazide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N(N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1920.4Standard non polar33892256
Semicarbazide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N(N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1937.8Standard polar33892256
Semicarbazide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NNC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2037.0Semi standard non polar33892256
Semicarbazide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NNC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1986.6Standard non polar33892256
Semicarbazide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NNC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1953.7Standard polar33892256
Semicarbazide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2004.0Semi standard non polar33892256
Semicarbazide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1956.2Standard non polar33892256
Semicarbazide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2035.4Standard polar33892256
Semicarbazide,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(N)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2005.4Semi standard non polar33892256
Semicarbazide,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(N)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2042.2Standard non polar33892256
Semicarbazide,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(N)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2171.8Standard polar33892256
Semicarbazide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2314.5Semi standard non polar33892256
Semicarbazide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2279.2Standard non polar33892256
Semicarbazide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2045.3Standard polar33892256
Semicarbazide,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2289.6Semi standard non polar33892256
Semicarbazide,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2213.6Standard non polar33892256
Semicarbazide,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1999.5Standard polar33892256
Semicarbazide,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NN(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2284.5Semi standard non polar33892256
Semicarbazide,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NN(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2240.0Standard non polar33892256
Semicarbazide,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NN(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1979.1Standard polar33892256
Semicarbazide,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2578.1Semi standard non polar33892256
Semicarbazide,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2522.3Standard non polar33892256
Semicarbazide,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2023.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Semicarbazide GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9000000000-4178a58b20d299f3cf0c2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Semicarbazide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
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 ID5008
KEGG Compound IDC02077
BioCyc IDSEMICARBAZIDE
BiGG IDNot Available
Wikipedia LinkSemicarbazide
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID28306
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 ]