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Showing metabocard for (2S)-3,4-Dioxoazetidine-2-carboxylic acid (HMDB0258122)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 19:19:39 UTC
Update Date2021-09-26 23:14:49 UTC
HMDB IDHMDB0258122
Secondary Accession NumbersNone
Metabolite Identification
Common Name(2S)-3,4-Dioxoazetidine-2-carboxylic acid
Description(2S)-3,4-Dioxoazetidine-2-carboxylic acid belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Based on a literature review a significant number of articles have been published on (2S)-3,4-Dioxoazetidine-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-3,4-dioxoazetidine-2-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S)-3,4-Dioxoazetidine-2-carboxylic 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 HMDB0258122 ((2S)-3,4-Dioxoazetidine-2-carboxylic acid)


  Mrv1652309112121192D          

  9  9  0  0  0  0            999 V2000
    0.4125    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for HMDB0258122 ((2S)-3,4-Dioxoazetidine-2-carboxylic acid)

HMDB0258122
     RDKit          3D
(2S)-3,4-Dioxoazetidine-2-carboxylic acid
 12 12  0  0  0  0  0  0  0  0999 V2000
   -2.9962   -0.9328   -0.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774   -0.5512   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776   -1.0743   -0.4077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525    0.0161    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892    0.6449    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308    1.8649    0.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847   -0.0989   -0.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029    0.7869   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866    1.9097   -0.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685   -1.8223   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939   -0.1328    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508   -0.6101    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  2  0
  8  2  1  0
  3 10  1  0
  4 11  1  0
  7 12  1  0
M  END
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3D SDF for HMDB0258122 ((2S)-3,4-Dioxoazetidine-2-carboxylic acid)


  Mrv1652309112121192D          

  9  9  0  0  0  0            999 V2000
    0.4125    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258122

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1NC(=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H3NO4/c6-2-1(4(8)9)5-3(2)7/h1H,(H,5,7)(H,8,9)

> <INCHI_KEY>
GLLOVWGUTGMBTA-UHFFFAOYSA-N

> <FORMULA>
C4H3NO4

> <MOLECULAR_WEIGHT>
129.071

> <EXACT_MASS>
129.006207581

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
10.014495391576776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dioxoazetidine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.07

> <JCHEM_LOGP>
-0.8217455406666666

> <ALOGPS_LOGS>
-0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.572162500473356

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8644401467726497

> <JCHEM_PKA_STRONGEST_BASIC>
-5.780379011362147

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
24.1296

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dioxoazetidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0258122 ((2S)-3,4-Dioxoazetidine-2-carboxylic acid)

HMDB0258122
     RDKit          3D
(2S)-3,4-Dioxoazetidine-2-carboxylic acid
 12 12  0  0  0  0  0  0  0  0999 V2000
   -2.9962   -0.9328   -0.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774   -0.5512   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776   -1.0743   -0.4077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525    0.0161    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892    0.6449    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308    1.8649    0.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847   -0.0989   -0.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029    0.7869   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866    1.9097   -0.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685   -1.8223   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939   -0.1328    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508   -0.6101    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  2  0
  8  2  1  0
  3 10  1  0
  4 11  1  0
  7 12  1  0
M  END
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PDB for HMDB0258122 ((2S)-3,4-Dioxoazetidine-2-carboxylic 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       0.770   1.859   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.859   0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.399   0.770   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.770  -0.319   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.770  -1.859   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -0.319   0.770   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.770   3.399   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.564   4.169   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.104   4.169   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    1                                                       
CONECT    7    1    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0258122 ((2S)-3,4-Dioxoazetidine-2-carboxylic acid)

COMPND    HMDB0258122
HETATM    1  O1  UNL     1      -2.996  -0.933  -0.228  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.777  -0.551  -0.266  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.478  -1.074  -0.408  1.00  0.00           N  
HETATM    4  C2  UNL     1      -0.053   0.016   0.561  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.289   0.645   0.172  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.331   1.865   0.077  1.00  0.00           O  
HETATM    7  O3  UNL     1       2.385  -0.099  -0.061  1.00  0.00           O  
HETATM    8  C4  UNL     1      -1.103   0.787  -0.170  1.00  0.00           C  
HETATM    9  O4  UNL     1      -1.387   1.910  -0.554  1.00  0.00           O  
HETATM   10  H1  UNL     1      -0.068  -1.822  -0.889  1.00  0.00           H  
HETATM   11  H2  UNL     1      -0.294  -0.133   1.576  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.151  -0.610   0.330  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    8
CONECT    3    4   10
CONECT    4    5    8   11
CONECT    5    6    6    7
CONECT    7   12
CONECT    8    9    9
END
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SMILES for HMDB0258122 ((2S)-3,4-Dioxoazetidine-2-carboxylic acid)

OC(=O)C1NC(=O)C1=O
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INCHI for HMDB0258122 ((2S)-3,4-Dioxoazetidine-2-carboxylic acid)

InChI=1S/C4H3NO4/c6-2-1(4(8)9)5-3(2)7/h1H,(H,5,7)(H,8,9)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2S)-3,4-Dioxoazetidine-2-carboxylateGenerator
3,4-Dioxoazetidine-2-carboxylateHMDB
Chemical FormulaC4H3NO4
Average Molecular Weight129.071
Monoisotopic Molecular Weight129.006207581
IUPAC Name3,4-dioxoazetidine-2-carboxylic acid
Traditional Name3,4-dioxoazetidine-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1NC(=O)C1=O
InChI Identifier
InChI=1S/C4H3NO4/c6-2-1(4(8)9)5-3(2)7/h1H,(H,5,7)(H,8,9)
InChI KeyGLLOVWGUTGMBTA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Azetidinecarboxylic acid
  • 1,3-dicarbonyl compound
  • Beta-lactam
  • Azetidine
  • Cyclic ketone
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Lactam
  • Ketone
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
PropertyValueSource
logP-1.1ALOGPS
logP-0.82ChemAxon
logS-0.12ALOGPS
pKa (Strongest Acidic)2.86ChemAxon
pKa (Strongest Basic)-5.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.47 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity24.13 m³·mol⁻¹ChemAxon
Polarizability10.01 ųChemAxon
Number of Rings1ChemAxon
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]+121.130932474
DeepCCS[M-H]-117.7230932474
DeepCCS[M-2H]-154.74230932474
DeepCCS[M+Na]+129.71530932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 2.37 minutes32390414
Predicted by Siyang on May 30, 20229.4625 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.91 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid876.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid366.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid80.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid252.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid80.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid271.2 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 Acid302.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)595.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid621.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid96.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid863.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid232.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid283.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate715.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA302.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water324.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(2S)-3,4-Dioxoazetidine-2-carboxylic acidOC(=O)C1NC(=O)C1=O2187.3Standard polar33892256
(2S)-3,4-Dioxoazetidine-2-carboxylic acidOC(=O)C1NC(=O)C1=O1174.4Standard non polar33892256
(2S)-3,4-Dioxoazetidine-2-carboxylic acidOC(=O)C1NC(=O)C1=O1487.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(2S)-3,4-Dioxoazetidine-2-carboxylic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C)C(=O)N11487.4Semi standard non polar33892256
(2S)-3,4-Dioxoazetidine-2-carboxylic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C)C(=O)N11532.6Standard non polar33892256
(2S)-3,4-Dioxoazetidine-2-carboxylic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C)C(=O)N12709.4Standard polar33892256
(2S)-3,4-Dioxoazetidine-2-carboxylic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C1C(=O)C(=O)N1[Si](C)(C)C1418.8Semi standard non polar33892256
(2S)-3,4-Dioxoazetidine-2-carboxylic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C1C(=O)C(=O)N1[Si](C)(C)C1420.2Standard non polar33892256
(2S)-3,4-Dioxoazetidine-2-carboxylic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C1C(=O)C(=O)N1[Si](C)(C)C1736.2Standard polar33892256
(2S)-3,4-Dioxoazetidine-2-carboxylic acid,2TMS,isomer #3C[Si](C)(C)OC1=C(C(=O)O)N([Si](C)(C)C)C1=O1420.2Semi standard non polar33892256
(2S)-3,4-Dioxoazetidine-2-carboxylic acid,2TMS,isomer #3C[Si](C)(C)OC1=C(C(=O)O)N([Si](C)(C)C)C1=O1432.3Standard non polar33892256
(2S)-3,4-Dioxoazetidine-2-carboxylic acid,2TMS,isomer #3C[Si](C)(C)OC1=C(C(=O)O)N([Si](C)(C)C)C1=O1987.0Standard polar33892256
(2S)-3,4-Dioxoazetidine-2-carboxylic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C)C(=O)N1[Si](C)(C)C1547.2Semi standard non polar33892256
(2S)-3,4-Dioxoazetidine-2-carboxylic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C)C(=O)N1[Si](C)(C)C1558.6Standard non polar33892256
(2S)-3,4-Dioxoazetidine-2-carboxylic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C)C(=O)N1[Si](C)(C)C1753.9Standard polar33892256
(2S)-3,4-Dioxoazetidine-2-carboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(=O)N12014.3Semi standard non polar33892256
(2S)-3,4-Dioxoazetidine-2-carboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(=O)N11936.1Standard non polar33892256
(2S)-3,4-Dioxoazetidine-2-carboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(=O)N12643.9Standard polar33892256
(2S)-3,4-Dioxoazetidine-2-carboxylic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1C(=O)C(=O)N1[Si](C)(C)C(C)(C)C1911.1Semi standard non polar33892256
(2S)-3,4-Dioxoazetidine-2-carboxylic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1C(=O)C(=O)N1[Si](C)(C)C(C)(C)C1867.7Standard non polar33892256
(2S)-3,4-Dioxoazetidine-2-carboxylic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1C(=O)C(=O)N1[Si](C)(C)C(C)(C)C1979.3Standard polar33892256
(2S)-3,4-Dioxoazetidine-2-carboxylic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C1=O1942.6Semi standard non polar33892256
(2S)-3,4-Dioxoazetidine-2-carboxylic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C1=O1859.2Standard non polar33892256
(2S)-3,4-Dioxoazetidine-2-carboxylic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C1=O2078.1Standard polar33892256
(2S)-3,4-Dioxoazetidine-2-carboxylic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C2210.9Semi standard non polar33892256
(2S)-3,4-Dioxoazetidine-2-carboxylic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C2189.6Standard non polar33892256
(2S)-3,4-Dioxoazetidine-2-carboxylic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C2110.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-3,4-Dioxoazetidine-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-000x-9200000000-844e5c484fb3181308372021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-3,4-Dioxoazetidine-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-3,4-Dioxoazetidine-2-carboxylic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-3,4-Dioxoazetidine-2-carboxylic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-3,4-Dioxoazetidine-2-carboxylic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-3,4-Dioxoazetidine-2-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-3,4-Dioxoazetidine-2-carboxylic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-3,4-Dioxoazetidine-2-carboxylic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound67416565
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 ]