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Showing metabocard for L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid (HMDB0030402)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:36:35 UTC
Update Date2023-02-21 17:19:35 UTC
HMDB IDHMDB0030402
Secondary Accession Numbers
  • HMDB30402
Metabolite Identification
Common NameL-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid
DescriptionL-Hexahydro-3-imino-1,2,4-oxadiazepine-3-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 very few articles have been published on L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030402 (L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid)


  Mrv0541 05061305122D          

 11 11  0  0  0  0            999 V2000
    0.4441   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    0.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.1882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.0053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178   -0.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358    0.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  2  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0030402 (L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid)

HMDB0030402
     RDKit          3D
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid
 20 20  0  0  0  0  0  0  0  0999 V2000
    2.3964   -1.4392   -1.2049 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4985   -0.6003   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470    0.6358   -0.3696 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    1.7991   -0.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2189    1.5923    0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299    1.0872   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425   -0.4368   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1331   -0.8585    1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -1.6090    1.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685   -0.4514    1.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1330   -0.9970   -0.8709 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052   -2.3862   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797    0.6405   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949    2.6018    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156    0.9111    1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095    1.3472   -1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8861    1.5103    0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390   -0.7386   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121   -0.7634    1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -1.8447   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11  2  1  0
  1 12  1  0
  3 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
 10 19  1  0
 11 20  1  0
M  END
Download

3D SDF for HMDB0030402 (L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid)


  Mrv0541 05061305122D          

 11 11  0  0  0  0            999 V2000
    0.4441   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    0.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.1882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.0053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178   -0.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358    0.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  2  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030402

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1CCONC(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H9N3O3/c6-5-7-3(4(9)10)1-2-11-8-5/h3H,1-2H2,(H,9,10)(H3,6,7,8)

> <INCHI_KEY>
UZFZWWMIJQSJMA-UHFFFAOYSA-N

> <FORMULA>
C5H9N3O3

> <MOLECULAR_WEIGHT>
159.1433

> <EXACT_MASS>
159.064391169

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
14.318556057385138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-imino-1,2,4-oxadiazepane-5-carboxylic acid

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-2.586445440150646

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.130011737663635

> <JCHEM_PKA_STRONGEST_BASIC>
10.260938129367403

> <JCHEM_POLAR_SURFACE_AREA>
94.44000000000001

> <JCHEM_REFRACTIVITY>
56.0994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-imino-1,2,4-oxadiazepane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0030402 (L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid)

HMDB0030402
     RDKit          3D
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid
 20 20  0  0  0  0  0  0  0  0999 V2000
    2.3964   -1.4392   -1.2049 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4985   -0.6003   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470    0.6358   -0.3696 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    1.7991   -0.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2189    1.5923    0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299    1.0872   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425   -0.4368   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1331   -0.8585    1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -1.6090    1.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685   -0.4514    1.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1330   -0.9970   -0.8709 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052   -2.3862   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797    0.6405   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949    2.6018    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156    0.9111    1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095    1.3472   -1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8861    1.5103    0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9390   -0.7386   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121   -0.7634    1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -1.8447   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11  2  1  0
  1 12  1  0
  3 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
 10 19  1  0
 11 20  1  0
M  END
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PDB for HMDB0030402 (L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.829  -0.829   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.369  -0.829   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.131   0.375   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.633   0.032   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.599   2.545   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.599   4.085   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       0.211   1.877   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       2.986   1.877   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      -2.087  -1.439   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.680   1.161   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.329   0.375   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1   11                                                       
CONECT    3    1    4    7                                                  
CONECT    4    3    9   10                                                  
CONECT    5    6    7    8                                                  
CONECT    6    5                                                            
CONECT    7    3    5                                                       
CONECT    8    5   11                                                       
CONECT    9    4                                                            
CONECT   10    4                                                            
CONECT   11    2    8                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0030402 (L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid)

COMPND    HMDB0030402
HETATM    1  N1  UNL     1       2.396  -1.439  -1.205  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.499  -0.600  -0.813  1.00  0.00           C  
HETATM    3  N2  UNL     1       2.047   0.636  -0.370  1.00  0.00           N  
HETATM    4  O1  UNL     1       1.373   1.799  -0.235  1.00  0.00           O  
HETATM    5  C2  UNL     1       0.219   1.592   0.517  1.00  0.00           C  
HETATM    6  C3  UNL     1      -0.930   1.087  -0.337  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.043  -0.437  -0.232  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.133  -0.858   1.176  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.250  -1.609   1.658  1.00  0.00           O  
HETATM   10  O3  UNL     1      -2.169  -0.451   1.991  1.00  0.00           O  
HETATM   11  N3  UNL     1       0.133  -0.997  -0.871  1.00  0.00           N  
HETATM   12  H1  UNL     1       2.205  -2.386  -1.561  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.080   0.640  -0.123  1.00  0.00           H  
HETATM   14  H3  UNL     1      -0.095   2.602   0.883  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.416   0.911   1.375  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.810   1.347  -1.400  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.886   1.510   0.056  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.939  -0.739  -0.800  1.00  0.00           H  
HETATM   19  H8  UNL     1      -3.112  -0.763   1.785  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.002  -1.845  -1.494  1.00  0.00           H  
CONECT    1    2    2   12
CONECT    2    3   11
CONECT    3    4   13
CONECT    4    5
CONECT    5    6   14   15
CONECT    6    7   16   17
CONECT    7    8   11   18
CONECT    8    9    9   10
CONECT   10   19
CONECT   11   20
END
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SMILES for HMDB0030402 (L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid)

OC(=O)C1CCONC(=N)N1
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INCHI for HMDB0030402 (L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid)

InChI=1S/C5H9N3O3/c6-5-7-3(4(9)10)1-2-11-8-5/h3H,1-2H2,(H,9,10)(H3,6,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylateGenerator
S-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acidHMDB
3-Imino-1,2,4-oxadiazepane-5-carboxylateHMDB
Chemical FormulaC5H9N3O3
Average Molecular Weight159.1433
Monoisotopic Molecular Weight159.064391169
IUPAC Name3-imino-1,2,4-oxadiazepane-5-carboxylic acid
Traditional Name3-imino-1,2,4-oxadiazepane-5-carboxylic acid
CAS Registry Number21539-44-6
SMILES
OC(=O)C1CCONC(=N)N1
InChI Identifier
InChI=1S/C5H9N3O3/c6-5-7-3(4(9)10)1-2-11-8-5/h3H,1-2H2,(H,9,10)(H3,6,7,8)
InChI KeyUZFZWWMIJQSJMA-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
  • Guanidine
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Carboximidamide
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Imine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point257 - 258 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.92 g/LALOGPS
logP-1.6ALOGPS
logP-2.6ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)3.13ChemAxon
pKa (Strongest Basic)10.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area94.44 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity56.1 m³·mol⁻¹ChemAxon
Polarizability14.32 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
DarkChem[M+H]+133.55831661259
DarkChem[M-H]-128.92831661259
DeepCCS[M+H]+135.01830932474
DeepCCS[M-H]-132.47330932474
DeepCCS[M-2H]-168.95630932474
DeepCCS[M+Na]+144.06830932474
AllCCS[M+H]+134.532859911
AllCCS[M+H-H2O]+130.032859911
AllCCS[M+NH4]+138.732859911
AllCCS[M+Na]+139.932859911
AllCCS[M-H]-128.232859911
AllCCS[M+Na-2H]-129.532859911
AllCCS[M+HCOO]-131.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acidOC(=O)C1CCONC(=N)N12927.4Standard polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acidOC(=O)C1CCONC(=N)N11675.7Standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acidOC(=O)C1CCONC(=N)N12112.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C1CCONC(=N)N11813.5Semi standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,1TMS,isomer #2C[Si](C)(C)N1OCCC(C(=O)O)NC1=N1923.0Semi standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,1TMS,isomer #3C[Si](C)(C)N=C1NOCCC(C(=O)O)N11899.0Semi standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,1TMS,isomer #4C[Si](C)(C)N1C(=N)NOCCC1C(=O)O1818.2Semi standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1CCON([Si](C)(C)C)C(=N)N11850.8Semi standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1CCON([Si](C)(C)C)C(=N)N11696.5Standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,2TMS,isomer #2C[Si](C)(C)N=C1NOCCC(C(=O)O[Si](C)(C)C)N11866.3Semi standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,2TMS,isomer #2C[Si](C)(C)N=C1NOCCC(C(=O)O[Si](C)(C)C)N11623.9Standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,2TMS,isomer #3C[Si](C)(C)OC(=O)C1CCONC(=N)N1[Si](C)(C)C1789.8Semi standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,2TMS,isomer #3C[Si](C)(C)OC(=O)C1CCONC(=N)N1[Si](C)(C)C1662.3Standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,2TMS,isomer #4C[Si](C)(C)N1OCCC(C(=O)O)N([Si](C)(C)C)C1=N1822.0Semi standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,2TMS,isomer #4C[Si](C)(C)N1OCCC(C(=O)O)N([Si](C)(C)C)C1=N1703.2Standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,2TMS,isomer #5C[Si](C)(C)N=C1NC(C(=O)O)CCON1[Si](C)(C)C1873.2Semi standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,2TMS,isomer #5C[Si](C)(C)N=C1NC(C(=O)O)CCON1[Si](C)(C)C1680.1Standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,2TMS,isomer #6C[Si](C)(C)N=C1NOCCC(C(=O)O)N1[Si](C)(C)C1809.6Semi standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,2TMS,isomer #6C[Si](C)(C)N=C1NOCCC(C(=O)O)N1[Si](C)(C)C1636.3Standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,3TMS,isomer #1C[Si](C)(C)N=C1NC(C(=O)O[Si](C)(C)C)CCON1[Si](C)(C)C1829.9Semi standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,3TMS,isomer #1C[Si](C)(C)N=C1NC(C(=O)O[Si](C)(C)C)CCON1[Si](C)(C)C1760.2Standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C1CCON([Si](C)(C)C)C(=N)N1[Si](C)(C)C1808.5Semi standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C1CCON([Si](C)(C)C)C(=N)N1[Si](C)(C)C1813.6Standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,3TMS,isomer #3C[Si](C)(C)N=C1NOCCC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C1798.6Semi standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,3TMS,isomer #3C[Si](C)(C)N=C1NOCCC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C1716.2Standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,3TMS,isomer #4C[Si](C)(C)N=C1N([Si](C)(C)C)OCCC(C(=O)O)N1[Si](C)(C)C1844.6Semi standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,3TMS,isomer #4C[Si](C)(C)N=C1N([Si](C)(C)C)OCCC(C(=O)O)N1[Si](C)(C)C1761.4Standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,4TMS,isomer #1C[Si](C)(C)N=C1N([Si](C)(C)C)OCCC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C1871.1Semi standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,4TMS,isomer #1C[Si](C)(C)N=C1N([Si](C)(C)C)OCCC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C1811.6Standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CCONC(=N)N12081.8Semi standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1OCCC(C(=O)O)NC1=N2076.4Semi standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1NOCCC(C(=O)O)N12127.1Semi standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1C(=N)NOCCC1C(=O)O2066.7Semi standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CCON([Si](C)(C)C(C)(C)C)C(=N)N12298.2Semi standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1CCON([Si](C)(C)C(C)(C)C)C(=N)N12082.8Standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1NOCCC(C(=O)O[Si](C)(C)C(C)(C)C)N12285.6Semi standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1NOCCC(C(=O)O[Si](C)(C)C(C)(C)C)N11996.7Standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1CCONC(=N)N1[Si](C)(C)C(C)(C)C2265.9Semi standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1CCONC(=N)N1[Si](C)(C)C(C)(C)C2058.9Standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1OCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)C1=N2259.2Semi standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1OCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)C1=N2110.5Standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C1NC(C(=O)O)CCON1[Si](C)(C)C(C)(C)C2286.9Semi standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C1NC(C(=O)O)CCON1[Si](C)(C)C(C)(C)C2086.4Standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C1NOCCC(C(=O)O)N1[Si](C)(C)C(C)(C)C2251.2Semi standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N=C1NOCCC(C(=O)O)N1[Si](C)(C)C(C)(C)C2024.0Standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1NC(C(=O)O[Si](C)(C)C(C)(C)C)CCON1[Si](C)(C)C(C)(C)C2452.0Semi standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1NC(C(=O)O[Si](C)(C)C(C)(C)C)CCON1[Si](C)(C)C(C)(C)C2299.3Standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1CCON([Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C2451.6Semi standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1CCON([Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C2393.6Standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1NOCCC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2459.7Semi standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1NOCCC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2238.3Standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)OCCC(C(=O)O)N1[Si](C)(C)C(C)(C)C2455.5Semi standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)OCCC(C(=O)O)N1[Si](C)(C)C(C)(C)C2331.3Standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)OCCC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2630.4Semi standard non polar33892256
L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)OCCC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2523.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-01t9-9400000000-a517bddb93bc72c410232017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid GC-MS (1 TMS) - 70eV, Positivesplash10-03di-5900000000-f0796fa13298a147b16e2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid 10V, Positive-QTOFsplash10-03di-0900000000-64aa16fedd5dbccfddfc2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid 20V, Positive-QTOFsplash10-03di-4900000000-c2e315688a51320a5ca52015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid 40V, Positive-QTOFsplash10-001l-9100000000-999c4c9ab704f12032072015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid 10V, Negative-QTOFsplash10-0a4i-2900000000-c1cebf2e5d75e2d0a6562015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid 20V, Negative-QTOFsplash10-0006-9000000000-0e1405cfab5ffb154bc42015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid 40V, Negative-QTOFsplash10-0006-9000000000-f96f9aadffdee658c8082015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid 10V, Negative-QTOFsplash10-0a4i-0900000000-a59fbf219a4701012c1a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid 20V, Negative-QTOFsplash10-08fu-3900000000-e97a9cd37ffdaaa1d75d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid 40V, Negative-QTOFsplash10-0006-9000000000-06fb6c3d1b05222d34c62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid 10V, Positive-QTOFsplash10-03di-0900000000-e4a7bd968460f68d4f852021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid 20V, Positive-QTOFsplash10-03di-2900000000-325cd1aa7a23a379aec32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid 40V, Positive-QTOFsplash10-0006-9000000000-d8e5dbc272076f9797842021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002260
KNApSAcK IDNot Available
Chemspider ID35013190
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86205608
PDB IDNot Available
ChEBI ID169316
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .