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Showing metabocard for (1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid (HMDB0242337)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-08-29 23:46:03 UTC
Update Date2021-09-26 22:48:56 UTC
HMDB IDHMDB0242337
Secondary Accession NumbersNone
Metabolite Identification
Common Name(1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid
Description(1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review very few articles have been published on (1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1r,4r,5s,6r)-4-amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic 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 HMDB0242337 ((1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid)


  Mrv1652308302101562D          

 13 14  0  0  0  0            999 V2000
    1.8264    1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    0.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576    1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415    1.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951    1.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951    0.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488   -0.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7360    0.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688   -0.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784   -0.2972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0242337 ((1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid)

HMDB0242337
     RDKit          3D
(1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid
 22 23  0  0  0  0  0  0  0  0999 V2000
   -2.0541    0.4676   -1.1963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1233    0.1513   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560   -1.1686    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492   -1.6293    1.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3947   -1.9535   -0.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1341    1.2671    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048    2.1240    0.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500    1.4560   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874    0.1791    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7266   -0.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448   -0.1321   -1.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199   -0.9464    0.9190 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036    0.1971   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0162    0.2482   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7987    0.0974   -2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748   -2.9174   -0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978    1.8381    0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151    0.8909    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    2.1070   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028   -0.0273    1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0869   -1.7490    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465   -0.1936   -1.6730 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
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13  2  1  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
 12 21  1  0
 13 22  1  0
M  END
Download

3D SDF for HMDB0242337 ((1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid)


  Mrv1652308302101562D          

 13 14  0  0  0  0            999 V2000
    1.8264    1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    0.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576    1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415    1.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951    1.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951    0.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488   -0.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7360    0.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688   -0.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784   -0.2972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242337

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1(COC2C(C12)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO5/c8-7(6(11)12)1-13-4-2(3(4)7)5(9)10/h2-4H,1,8H2,(H,9,10)(H,11,12)

> <INCHI_KEY>
YASVRZWVUGJELU-UHFFFAOYSA-N

> <FORMULA>
C7H9NO5

> <MOLECULAR_WEIGHT>
187.151

> <EXACT_MASS>
187.048072394

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.290400148377053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid

> <ALOGPS_LOGP>
-3.15

> <JCHEM_LOGP>
-3.9048517213083573

> <ALOGPS_LOGS>
0.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.8423712169884716

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5324981730137637

> <JCHEM_PKA_STRONGEST_BASIC>
9.116984136958528

> <JCHEM_POLAR_SURFACE_AREA>
109.85

> <JCHEM_REFRACTIVITY>
38.0942

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0242337 ((1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid)

HMDB0242337
     RDKit          3D
(1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid
 22 23  0  0  0  0  0  0  0  0999 V2000
   -2.0541    0.4676   -1.1963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1233    0.1513   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560   -1.1686    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492   -1.6293    1.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3947   -1.9535   -0.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1341    1.2671    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048    2.1240    0.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500    1.4560   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874    0.1791    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7266   -0.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448   -0.1321   -1.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199   -0.9464    0.9190 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036    0.1971   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0162    0.2482   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7987    0.0974   -2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748   -2.9174   -0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978    1.8381    0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151    0.8909    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    2.1070   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028   -0.0273    1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0869   -1.7490    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465   -0.1936   -1.6730 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
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13  2  1  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
 12 21  1  0
 13 22  1  0
M  END
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PDB for HMDB0242337 ((1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid)

HEADER    PROTEIN                                 30-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-AUG-21         0                                  
HETATM    1  C   UNK     0       3.409   2.201   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.504   0.955   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.039   1.431   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.294   2.201   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.039   2.971   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.504   3.447   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.834   2.201   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.604   3.534   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.604   0.867   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.638  -0.088   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.107   0.373   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.302  -1.590   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       2.200  -0.555   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3   10   13                                             
CONECT    3    2    4    5                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    3    6                                                  
CONECT    6    5    1                                                       
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    2   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    2                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0242337 ((1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid)

COMPND    HMDB0242337
HETATM    1  N1  UNL     1      -2.054   0.468  -1.196  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.123   0.151  -0.154  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.356  -1.169   0.436  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.649  -1.629   1.362  1.00  0.00           O  
HETATM    5  O2  UNL     1      -2.395  -1.953  -0.035  1.00  0.00           O  
HETATM    6  C3  UNL     1      -1.134   1.267   0.853  1.00  0.00           C  
HETATM    7  O3  UNL     1      -0.105   2.124   0.563  1.00  0.00           O  
HETATM    8  C4  UNL     1       0.850   1.456  -0.162  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.387   0.179   0.362  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.727  -0.306   0.000  1.00  0.00           C  
HETATM   11  O4  UNL     1       3.145  -0.132  -1.160  1.00  0.00           O  
HETATM   12  O5  UNL     1       3.520  -0.946   0.919  1.00  0.00           O  
HETATM   13  C7  UNL     1       0.304   0.197  -0.661  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.016   0.248  -0.902  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.799   0.097  -2.131  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.175  -2.917  -0.263  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.098   1.838   0.762  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.115   0.891   1.906  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.450   2.107  -0.830  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.103  -0.027   1.434  1.00  0.00           H  
HETATM   21  H8  UNL     1       4.087  -1.749   0.770  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.446  -0.194  -1.673  1.00  0.00           H  
CONECT    1    2   14   15
CONECT    2    3    6   13
CONECT    3    4    4    5
CONECT    5   16
CONECT    6    7   17   18
CONECT    7    8
CONECT    8    9   13   19
CONECT    9   10   13   20
CONECT   10   11   11   12
CONECT   12   21
CONECT   13   22
END
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SMILES for HMDB0242337 ((1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid)

NC1(COC2C(C12)C(O)=O)C(O)=O
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INCHI for HMDB0242337 ((1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid)

InChI=1S/C7H9NO5/c8-7(6(11)12)1-13-4-2(3(4)7)5(9)10/h2-4H,1,8H2,(H,9,10)(H,11,12)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylateGenerator
Chemical FormulaC7H9NO5
Average Molecular Weight187.151
Monoisotopic Molecular Weight187.048072394
IUPAC Name4-amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid
Traditional Name4-amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid
CAS Registry NumberNot Available
SMILES
NC1(COC2C(C12)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C7H9NO5/c8-7(6(11)12)1-13-4-2(3(4)7)5(9)10/h2-4H,1,8H2,(H,9,10)(H,11,12)
InChI KeyYASVRZWVUGJELU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Cyclopropanecarboxylic acid
  • Cyclopropanecarboxylic acid or derivatives
  • Dicarboxylic acid or derivatives
  • Oxane
  • Oxolane
  • Amino acid
  • Carboxylic acid
  • Dialkyl ether
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Primary aliphatic amine
  • Amine
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Primary amine
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
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-3.2ALOGPS
logP-3.9ChemAxon
logS0.25ALOGPS
pKa (Strongest Acidic)1.53ChemAxon
pKa (Strongest Basic)9.12ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area109.85 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.09 m³·mol⁻¹ChemAxon
Polarizability16.29 ųChemAxon
Number of Rings2ChemAxon
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-2H]-167.84330932474
DeepCCS[M+Na]+143.38130932474
AllCCS[M+H]+138.332859911
AllCCS[M+H-H2O]+134.232859911
AllCCS[M+NH4]+142.132859911
AllCCS[M+Na]+143.232859911
AllCCS[M-H]-134.732859911
AllCCS[M+Na-2H]-135.132859911
AllCCS[M+HCOO]-135.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acidNC1(COC2C(C12)C(O)=O)C(O)=O2798.9Standard polar33892256
(1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acidNC1(COC2C(C12)C(O)=O)C(O)=O1561.9Standard non polar33892256
(1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acidNC1(COC2C(C12)C(O)=O)C(O)=O2077.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid,3TMS,isomer #1C[Si](C)(C)NC1(C(=O)O[Si](C)(C)C)COC2C(C(=O)O[Si](C)(C)C)C211789.9Semi standard non polar33892256
(1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid,3TMS,isomer #1C[Si](C)(C)NC1(C(=O)O[Si](C)(C)C)COC2C(C(=O)O[Si](C)(C)C)C211819.9Standard non polar33892256
(1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid,3TMS,isomer #1C[Si](C)(C)NC1(C(=O)O[Si](C)(C)C)COC2C(C(=O)O[Si](C)(C)C)C212143.1Standard polar33892256
(1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C1C2OCC(C(=O)O)(N([Si](C)(C)C)[Si](C)(C)C)C211876.0Semi standard non polar33892256
(1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C1C2OCC(C(=O)O)(N([Si](C)(C)C)[Si](C)(C)C)C211877.2Standard non polar33892256
(1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C1C2OCC(C(=O)O)(N([Si](C)(C)C)[Si](C)(C)C)C212348.0Standard polar33892256
(1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C1(N([Si](C)(C)C)[Si](C)(C)C)COC2C(C(=O)O)C211861.0Semi standard non polar33892256
(1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C1(N([Si](C)(C)C)[Si](C)(C)C)COC2C(C(=O)O)C211884.6Standard non polar33892256
(1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C1(N([Si](C)(C)C)[Si](C)(C)C)COC2C(C(=O)O)C212376.8Standard polar33892256
(1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1C2OCC(C(=O)O[Si](C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)C211881.1Semi standard non polar33892256
(1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1C2OCC(C(=O)O[Si](C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)C211951.6Standard non polar33892256
(1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C1C2OCC(C(=O)O[Si](C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)C212062.0Standard polar33892256
(1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1(C(=O)O[Si](C)(C)C(C)(C)C)COC2C(C(=O)O[Si](C)(C)C(C)(C)C)C212406.1Semi standard non polar33892256
(1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1(C(=O)O[Si](C)(C)C(C)(C)C)COC2C(C(=O)O[Si](C)(C)C(C)(C)C)C212430.5Standard non polar33892256
(1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1(C(=O)O[Si](C)(C)C(C)(C)C)COC2C(C(=O)O[Si](C)(C)C(C)(C)C)C212473.0Standard polar33892256
(1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1C2OCC(C(=O)O)(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C212523.8Semi standard non polar33892256
(1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1C2OCC(C(=O)O)(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C212503.2Standard non polar33892256
(1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1C2OCC(C(=O)O)(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C212576.1Standard polar33892256
(1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)COC2C(C(=O)O)C212526.1Semi standard non polar33892256
(1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)COC2C(C(=O)O)C212496.6Standard non polar33892256
(1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)COC2C(C(=O)O)C212584.9Standard polar33892256
(1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1C2OCC(C(=O)O[Si](C)(C)C(C)(C)C)(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C212731.1Semi standard non polar33892256
(1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1C2OCC(C(=O)O[Si](C)(C)C(C)(C)C)(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C212720.6Standard non polar33892256
(1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1C2OCC(C(=O)O[Si](C)(C)C(C)(C)C)(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C212478.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-000t-9300000000-5ecf1cf3a4b761b6b7302021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic 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 - (1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid 10V, Positive-QTOFsplash10-000i-0900000000-d96759560a36d4a33db82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid 20V, Positive-QTOFsplash10-009i-1900000000-014b838daf60286680bc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid 40V, Positive-QTOFsplash10-0a4u-9100000000-494897af03027050ca862021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid 10V, Negative-QTOFsplash10-000i-2900000000-37c60adde94ee5c119602021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid 20V, Negative-QTOFsplash10-0005-7900000000-06907abc1c81cc4708c12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid 40V, Negative-QTOFsplash10-000f-9300000000-723db1a401da842755792021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 ID8305789
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10130273
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 ]