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Showing metabocard for Carbazic acid (HMDB0253238)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:33:55 UTC
Update Date2021-09-26 23:06:20 UTC
HMDB IDHMDB0253238
Secondary Accession NumbersNone
Metabolite Identification
Common NameCarbazic acid
DescriptionCarbazic acid, also known as alpha-azaglycine or carbazate, belongs to the class of organic compounds known as hydrazinecarboxylic acids. These are organonitrogen compounds with the general formula RN(H)N(H)C(=O)OH (R = organyl). Based on a literature review very few articles have been published on Carbazic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Carbazic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Carbazic acid 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 HMDB0253238 (Carbazic acid)


  Mrv1652309112113342D          

  5  4  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
    1.2375   -0.7145    0.0000 O   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
    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 O   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
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
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3D MOL for HMDB0253238 (Carbazic acid)

HMDB0253238
     RDKit          3D
Carbazic acid
  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.4899    0.2212   -0.5601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583   -0.3495   -0.2451 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930    0.4068    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956    1.6653    0.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0728   -0.2482    0.3578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249   -0.3772   -0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5977    1.1839   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906   -1.3814   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1210    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  5  9  1  0
M  END
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3D SDF for HMDB0253238 (Carbazic acid)


  Mrv1652309112113342D          

  5  4  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
    1.2375   -0.7145    0.0000 O   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
    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 O   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
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253238

> <DATABASE_NAME>
hmdb

> <SMILES>
NNC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH4N2O2/c2-3-1(4)5/h3H,2H2,(H,4,5)

> <INCHI_KEY>
OWIUPIRUAQMTTK-UHFFFAOYSA-N

> <FORMULA>
CH4N2O2

> <MOLECULAR_WEIGHT>
76.055

> <EXACT_MASS>
76.027277377

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
6.052549733427419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hydrazinecarboxylic acid

> <ALOGPS_LOGP>
-0.91

> <JCHEM_LOGP>
-1.6927598408055955

> <ALOGPS_LOGS>
0.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.46777372643782

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.911055925982021

> <JCHEM_PKA_STRONGEST_BASIC>
4.484333339469997

> <JCHEM_POLAR_SURFACE_AREA>
75.35000000000001

> <JCHEM_REFRACTIVITY>
15.8045

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydrazinecarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0253238 (Carbazic acid)

HMDB0253238
     RDKit          3D
Carbazic acid
  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.4899    0.2212   -0.5601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583   -0.3495   -0.2451 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930    0.4068    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956    1.6653    0.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0728   -0.2482    0.3578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249   -0.3772   -0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5977    1.1839   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906   -1.3814   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1210    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  5  9  1  0
M  END
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PDB for HMDB0253238 (Carbazic acid)

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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       2.310   1.334   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       1.540   2.667   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3    5                                                  
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3                                                            
CONECT    5    1                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0253238 (Carbazic acid)

COMPND    HMDB0253238
HETATM    1  N1  UNL     1      -1.490   0.221  -0.560  1.00  0.00           N  
HETATM    2  N2  UNL     1      -0.258  -0.349  -0.245  1.00  0.00           N  
HETATM    3  C1  UNL     1       0.893   0.407   0.057  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.796   1.665   0.039  1.00  0.00           O  
HETATM    5  O2  UNL     1       2.073  -0.248   0.358  1.00  0.00           O  
HETATM    6  H1  UNL     1      -2.225  -0.377  -0.136  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.598   1.184  -0.169  1.00  0.00           H  
HETATM    8  H3  UNL     1      -0.191  -1.381  -0.234  1.00  0.00           H  
HETATM    9  H4  UNL     1       2.000  -1.121   0.891  1.00  0.00           H  
CONECT    1    2    6    7
CONECT    2    3    8
CONECT    3    4    4    5
CONECT    5    9
END
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SMILES for HMDB0253238 (Carbazic acid)

NNC(O)=O
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INCHI for HMDB0253238 (Carbazic acid)

InChI=1S/CH4N2O2/c2-3-1(4)5/h3H,2H2,(H,4,5)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
alpha-AzaglycineChEBI
a-AzaglycineGenerator
Α-azaglycineGenerator
CarbazateGenerator
Aza-glyHMDB
Chemical FormulaCH4N2O2
Average Molecular Weight76.055
Monoisotopic Molecular Weight76.027277377
IUPAC Namehydrazinecarboxylic acid
Traditional Namehydrazinecarboxylic acid
CAS Registry NumberNot Available
SMILES
NNC(O)=O
InChI Identifier
InChI=1S/CH4N2O2/c2-3-1(4)5/h3H,2H2,(H,4,5)
InChI KeyOWIUPIRUAQMTTK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydrazinecarboxylic acids. These are organonitrogen compounds with the general formula RN(H)N(H)C(=O)OH (R = organyl).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassHydrazinecarboxylic acids and derivatives
Direct ParentHydrazinecarboxylic acids
Alternative Parents
Substituents
  • Hydrazinecarboxylic acid
  • Carbonic 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
PropertyValueSource
logP-0.91ALOGPS
logP-1.7ChemAxon
logS0.6ALOGPS
pKa (Strongest Acidic)1.91ChemAxon
pKa (Strongest Basic)4.48ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area75.35 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity15.8 m³·mol⁻¹ChemAxon
Polarizability6.05 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]+124.830932474
DeepCCS[M-H]-122.45430932474
DeepCCS[M-2H]-158.59930932474
DeepCCS[M+Na]+133.00430932474
AllCCS[M+H]+125.832859911
AllCCS[M+H-H2O]+121.532859911
AllCCS[M+NH4]+129.932859911
AllCCS[M+Na]+131.132859911
AllCCS[M-H]-126.732859911
AllCCS[M+Na-2H]-132.432859911
AllCCS[M+HCOO]-138.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.3682 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.99 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid671.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid397.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid91.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid296.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid143.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid283.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid292.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)678.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid626.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid59.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid760.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid247.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid354.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate724.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA369.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water395.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Carbazic acidNNC(O)=O2085.5Standard polar33892256
Carbazic acidNNC(O)=O1062.2Standard non polar33892256
Carbazic acidNNC(O)=O1407.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Carbazic acid,2TMS,isomer #1C[Si](C)(C)NNC(=O)O[Si](C)(C)C1237.3Semi standard non polar33892256
Carbazic acid,2TMS,isomer #1C[Si](C)(C)NNC(=O)O[Si](C)(C)C1191.1Standard non polar33892256
Carbazic acid,2TMS,isomer #1C[Si](C)(C)NNC(=O)O[Si](C)(C)C1625.3Standard polar33892256
Carbazic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)N(N)[Si](C)(C)C1188.0Semi standard non polar33892256
Carbazic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)N(N)[Si](C)(C)C1255.4Standard non polar33892256
Carbazic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)N(N)[Si](C)(C)C1852.2Standard polar33892256
Carbazic acid,2TMS,isomer #3C[Si](C)(C)N(NC(=O)O)[Si](C)(C)C1393.9Semi standard non polar33892256
Carbazic acid,2TMS,isomer #3C[Si](C)(C)N(NC(=O)O)[Si](C)(C)C1184.8Standard non polar33892256
Carbazic acid,2TMS,isomer #3C[Si](C)(C)N(NC(=O)O)[Si](C)(C)C1593.3Standard polar33892256
Carbazic acid,2TMS,isomer #4C[Si](C)(C)NN(C(=O)O)[Si](C)(C)C1324.0Semi standard non polar33892256
Carbazic acid,2TMS,isomer #4C[Si](C)(C)NN(C(=O)O)[Si](C)(C)C1225.4Standard non polar33892256
Carbazic acid,2TMS,isomer #4C[Si](C)(C)NN(C(=O)O)[Si](C)(C)C1484.7Standard polar33892256
Carbazic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)NN([Si](C)(C)C)[Si](C)(C)C1354.6Semi standard non polar33892256
Carbazic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)NN([Si](C)(C)C)[Si](C)(C)C1269.2Standard non polar33892256
Carbazic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)NN([Si](C)(C)C)[Si](C)(C)C1546.1Standard polar33892256
Carbazic acid,3TMS,isomer #2C[Si](C)(C)NN(C(=O)O[Si](C)(C)C)[Si](C)(C)C1253.5Semi standard non polar33892256
Carbazic acid,3TMS,isomer #2C[Si](C)(C)NN(C(=O)O[Si](C)(C)C)[Si](C)(C)C1263.0Standard non polar33892256
Carbazic acid,3TMS,isomer #2C[Si](C)(C)NN(C(=O)O[Si](C)(C)C)[Si](C)(C)C1333.5Standard polar33892256
Carbazic acid,3TMS,isomer #3C[Si](C)(C)N(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1460.1Semi standard non polar33892256
Carbazic acid,3TMS,isomer #3C[Si](C)(C)N(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1245.2Standard non polar33892256
Carbazic acid,3TMS,isomer #3C[Si](C)(C)N(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1438.8Standard polar33892256
Carbazic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1412.2Semi standard non polar33892256
Carbazic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1366.4Standard non polar33892256
Carbazic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1318.7Standard polar33892256
Carbazic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC(=O)O[Si](C)(C)C(C)(C)C1677.2Semi standard non polar33892256
Carbazic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC(=O)O[Si](C)(C)C(C)(C)C1565.0Standard non polar33892256
Carbazic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NNC(=O)O[Si](C)(C)C(C)(C)C1753.2Standard polar33892256
Carbazic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)N(N)[Si](C)(C)C(C)(C)C1616.8Semi standard non polar33892256
Carbazic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)N(N)[Si](C)(C)C(C)(C)C1657.8Standard non polar33892256
Carbazic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)N(N)[Si](C)(C)C(C)(C)C1979.2Standard polar33892256
Carbazic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(NC(=O)O)[Si](C)(C)C(C)(C)C1814.1Semi standard non polar33892256
Carbazic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(NC(=O)O)[Si](C)(C)C(C)(C)C1605.4Standard non polar33892256
Carbazic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(NC(=O)O)[Si](C)(C)C(C)(C)C1732.7Standard polar33892256
Carbazic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NN(C(=O)O)[Si](C)(C)C(C)(C)C1709.2Semi standard non polar33892256
Carbazic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NN(C(=O)O)[Si](C)(C)C(C)(C)C1591.4Standard non polar33892256
Carbazic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NN(C(=O)O)[Si](C)(C)C(C)(C)C1710.4Standard polar33892256
Carbazic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1958.8Semi standard non polar33892256
Carbazic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1897.0Standard non polar33892256
Carbazic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1844.7Standard polar33892256
Carbazic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NN(C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1912.4Semi standard non polar33892256
Carbazic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NN(C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1884.2Standard non polar33892256
Carbazic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NN(C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1759.3Standard polar33892256
Carbazic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1996.0Semi standard non polar33892256
Carbazic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1888.8Standard non polar33892256
Carbazic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1794.3Standard polar33892256
Carbazic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2227.2Semi standard non polar33892256
Carbazic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2171.6Standard non polar33892256
Carbazic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1832.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Carbazic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0059-9000000000-7dc367b225470e8180b62021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Carbazic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Carbazic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Carbazic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Carbazic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Carbazic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Carbazic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Carbazic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbazic acid 10V, Positive-QTOFsplash10-004i-9000000000-2b87a6742f0655468fed2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbazic acid 20V, Positive-QTOFsplash10-0a6r-9000000000-b8573f8c5e79a69ed00d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbazic acid 40V, Positive-QTOFsplash10-0a4i-9000000000-f3aa5d6d88fccfb91e7e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbazic acid 10V, Negative-QTOFsplash10-004i-9000000000-cf85c2c628cae46604582021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbazic acid 20V, Negative-QTOFsplash10-004i-9000000000-cf85c2c628cae46604582021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbazic acid 40V, Negative-QTOFsplash10-004l-9000000000-28a8678418d60399f8332021-10-12Wishart 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 ID141014
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound160470
PDB IDNot Available
ChEBI ID38662
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 ]