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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:55:40 UTC

Update Date

2021-09-26 22:52:46 UTC

HMDB ID

HMDB0244794

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid

Description

2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid, also known as eglumetad, 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 a significant number of articles have been published on 2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Aminobicyclo[3.1.0]hexane-2,6-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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1533004241520262D          

 13 14  0  0  0  0            999 V2000
    2.2425    1.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275    0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    0.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    1.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434    0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816    0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4941    1.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4941    0.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498   -0.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371   -0.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698   -1.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795   -0.5900    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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244794

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1(CCC2C(C12)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO4/c9-8(7(12)13)2-1-3-4(5(3)8)6(10)11/h3-5H,1-2,9H2,(H,10,11)(H,12,13)

> <INCHI_KEY>
VTAARTQTOOYTES-UHFFFAOYSA-N

> <FORMULA>
C8H11NO4

> <MOLECULAR_WEIGHT>
185.179

> <EXACT_MASS>
185.068807838

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.394752692298958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
-3.39

> <JCHEM_LOGP>
-2.911736267992133

> <ALOGPS_LOGS>
-0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.152980028595088

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8275420033147625

> <JCHEM_PKA_STRONGEST_BASIC>
9.87837003109789

> <JCHEM_POLAR_SURFACE_AREA>
100.61999999999999

> <JCHEM_REFRACTIVITY>
41.3133

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       4.186   2.900   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.091   1.654   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.186   0.408   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.721   0.884   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.721   2.424   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.388   1.654   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.152   1.654   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.922   2.988   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.922   0.321   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.320  -0.634   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.789  -0.174   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.984  -2.137   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       3.882  -1.101   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10   13                                             
CONECT    4    3    5    6                                                  
CONECT    5    4    1    6                                                  
CONECT    6    5    4    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    3   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    3                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylate	Generator
Eglumetad	HMDB
2-Aminobicyclo(3.1.0)hexane-2,6-dicarboxylic acid	HMDB
(+)-(1S,2S,5R,6S)-2-Aminobicyclo(3.1.0)hexane-2,6-dicarboxylic acid	HMDB

Chemical Formula

C₈H₁₁NO₄

Average Molecular Weight

185.179

Monoisotopic Molecular Weight

185.068807838

IUPAC Name

2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid

Traditional Name

2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

NC1(CCC2C(C12)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C8H11NO4/c9-8(7(12)13)2-1-3-4(5(3)8)6(10)11/h3-5H,1-2,9H2,(H,10,11)(H,12,13)

InChI Key

VTAARTQTOOYTES-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).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Dicarboxylic acid or derivatives
Cyclopropanecarboxylic acid or derivatives
Cyclopropanecarboxylic acid
Amino acid
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-3.4	ALOGPS
logP	-2.9	ChemAxon
logS	-0.3	ALOGPS
pKa (Strongest Acidic)	1.83	ChemAxon
pKa (Strongest Basic)	9.88	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	100.62 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	41.31 m³·mol⁻¹	ChemAxon
Polarizability	17.39 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	169.545	30932474
DeepCCS	[M+Na]+	145.084	30932474
AllCCS	[M+H]+	139.0	32859911
AllCCS	[M+H-H2O]+	135.0	32859911
AllCCS	[M+NH4]+	142.8	32859911
AllCCS	[M+Na]+	143.8	32859911
AllCCS	[M-H]-	137.5	32859911
AllCCS	[M+Na-2H]-	138.0	32859911
AllCCS	[M+HCOO]-	138.6	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1C2CCC(N)(C(=O)O)C21	1688.0	Semi standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1C2CCC(N)(C(=O)O)C21	1544.2	Standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1C2CCC(N)(C(=O)O)C21	2674.0	Standard polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)C1(N)CCC2C(C(=O)O)C21	1696.3	Semi standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)C1(N)CCC2C(C(=O)O)C21	1543.9	Standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)C1(N)CCC2C(C(=O)O)C21	2753.6	Standard polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,1TMS,isomer #3	C[Si](C)(C)NC1(C(=O)O)CCC2C(C(=O)O)C21	1782.5	Semi standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,1TMS,isomer #3	C[Si](C)(C)NC1(C(=O)O)CCC2C(C(=O)O)C21	1623.3	Standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,1TMS,isomer #3	C[Si](C)(C)NC1(C(=O)O)CCC2C(C(=O)O)C21	2711.8	Standard polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1C2CCC(N)(C(=O)O[Si](C)(C)C)C21	1704.0	Semi standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1C2CCC(N)(C(=O)O[Si](C)(C)C)C21	1670.6	Standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1C2CCC(N)(C(=O)O[Si](C)(C)C)C21	2430.5	Standard polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,2TMS,isomer #2	C[Si](C)(C)NC1(C(=O)O)CCC2C(C(=O)O[Si](C)(C)C)C21	1786.2	Semi standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,2TMS,isomer #2	C[Si](C)(C)NC1(C(=O)O)CCC2C(C(=O)O[Si](C)(C)C)C21	1751.7	Standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,2TMS,isomer #2	C[Si](C)(C)NC1(C(=O)O)CCC2C(C(=O)O[Si](C)(C)C)C21	2251.1	Standard polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,2TMS,isomer #3	C[Si](C)(C)NC1(C(=O)O[Si](C)(C)C)CCC2C(C(=O)O)C21	1774.6	Semi standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,2TMS,isomer #3	C[Si](C)(C)NC1(C(=O)O[Si](C)(C)C)CCC2C(C(=O)O)C21	1760.5	Standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,2TMS,isomer #3	C[Si](C)(C)NC1(C(=O)O[Si](C)(C)C)CCC2C(C(=O)O)C21	2282.8	Standard polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,2TMS,isomer #4	C[Si](C)(C)N(C1(C(=O)O)CCC2C(C(=O)O)C21)[Si](C)(C)C	1934.3	Semi standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,2TMS,isomer #4	C[Si](C)(C)N(C1(C(=O)O)CCC2C(C(=O)O)C21)[Si](C)(C)C	1807.8	Standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,2TMS,isomer #4	C[Si](C)(C)N(C1(C(=O)O)CCC2C(C(=O)O)C21)[Si](C)(C)C	2617.9	Standard polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,3TMS,isomer #1	C[Si](C)(C)NC1(C(=O)O[Si](C)(C)C)CCC2C(C(=O)O[Si](C)(C)C)C21	1798.0	Semi standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,3TMS,isomer #1	C[Si](C)(C)NC1(C(=O)O[Si](C)(C)C)CCC2C(C(=O)O[Si](C)(C)C)C21	1848.8	Standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,3TMS,isomer #1	C[Si](C)(C)NC1(C(=O)O[Si](C)(C)C)CCC2C(C(=O)O[Si](C)(C)C)C21	1985.3	Standard polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1C2CCC(C(=O)O)(N([Si](C)(C)C)[Si](C)(C)C)C21	1937.1	Semi standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1C2CCC(C(=O)O)(N([Si](C)(C)C)[Si](C)(C)C)C21	1902.2	Standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1C2CCC(C(=O)O)(N([Si](C)(C)C)[Si](C)(C)C)C21	2224.1	Standard polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1(N([Si](C)(C)C)[Si](C)(C)C)CCC2C(C(=O)O)C21	1910.9	Semi standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1(N([Si](C)(C)C)[Si](C)(C)C)CCC2C(C(=O)O)C21	1915.0	Standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1(N([Si](C)(C)C)[Si](C)(C)C)CCC2C(C(=O)O)C21	2248.7	Standard polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1C2CCC(C(=O)O[Si](C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)C21	1916.1	Semi standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1C2CCC(C(=O)O[Si](C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)C21	1979.7	Standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1C2CCC(C(=O)O[Si](C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)C21	1982.6	Standard polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1C2CCC(N)(C(=O)O)C21	1959.7	Semi standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1C2CCC(N)(C(=O)O)C21	1784.4	Standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1C2CCC(N)(C(=O)O)C21	2786.0	Standard polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1(N)CCC2C(C(=O)O)C21	1973.5	Semi standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1(N)CCC2C(C(=O)O)C21	1787.6	Standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1(N)CCC2C(C(=O)O)C21	2812.5	Standard polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1(C(=O)O)CCC2C(C(=O)O)C21	2055.4	Semi standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1(C(=O)O)CCC2C(C(=O)O)C21	1852.4	Standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1(C(=O)O)CCC2C(C(=O)O)C21	2702.0	Standard polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1C2CCC(N)(C(=O)O[Si](C)(C)C(C)(C)C)C21	2175.3	Semi standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1C2CCC(N)(C(=O)O[Si](C)(C)C(C)(C)C)C21	2126.7	Standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1C2CCC(N)(C(=O)O[Si](C)(C)C(C)(C)C)C21	2575.3	Standard polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1(C(=O)O)CCC2C(C(=O)O[Si](C)(C)C(C)(C)C)C21	2285.5	Semi standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1(C(=O)O)CCC2C(C(=O)O[Si](C)(C)C(C)(C)C)C21	2187.4	Standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1(C(=O)O)CCC2C(C(=O)O[Si](C)(C)C(C)(C)C)C21	2435.6	Standard polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2C(C(=O)O)C21	2274.7	Semi standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2C(C(=O)O)C21	2190.8	Standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2C(C(=O)O)C21	2434.9	Standard polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1(C(=O)O)CCC2C(C(=O)O)C21)[Si](C)(C)C(C)(C)C	2405.5	Semi standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1(C(=O)O)CCC2C(C(=O)O)C21)[Si](C)(C)C(C)(C)C	2250.8	Standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1(C(=O)O)CCC2C(C(=O)O)C21)[Si](C)(C)C(C)(C)C	2632.0	Standard polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2C(C(=O)O[Si](C)(C)C(C)(C)C)C21	2438.0	Semi standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2C(C(=O)O[Si](C)(C)C(C)(C)C)C21	2455.1	Standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2C(C(=O)O[Si](C)(C)C(C)(C)C)C21	2374.8	Standard polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1C2CCC(C(=O)O)(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C21	2632.8	Semi standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1C2CCC(C(=O)O)(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C21	2519.4	Standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1C2CCC(C(=O)O)(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C21	2498.3	Standard polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC2C(C(=O)O)C21	2624.1	Semi standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC2C(C(=O)O)C21	2516.1	Standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC2C(C(=O)O)C21	2506.1	Standard polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1C2CCC(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)C21	2817.4	Semi standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1C2CCC(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)C21	2734.0	Standard non polar	33892256
2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1C2CCC(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)C21	2422.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0035-9400000000-3d8bd4ea29066d446ab7	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid 10V, Positive-QTOF	splash10-000f-1900000000-bd0252060e51ba2851d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid 20V, Positive-QTOF	splash10-0006-9600000000-1a9429713196749d5cf1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid 40V, Positive-QTOF	splash10-001l-9100000000-9adbc0d3b7d7c6d871da	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid 10V, Negative-QTOF	splash10-001i-0900000000-58102f16d12dd1a8db88	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid 20V, Negative-QTOF	splash10-006x-1900000000-0564f2235e44c9e30f63	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid 40V, Negative-QTOF	splash10-0016-9300000000-72214d314a6412ad56e8	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

102788

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

114827

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for 2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid (HMDB0244794)

MOL for HMDB0244794 (2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid)

3D MOL for HMDB0244794 (2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid)

3D SDF for HMDB0244794 (2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid)

3D-SDF for HMDB0244794 (2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid)

PDB for HMDB0244794 (2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid)

3D PDB for HMDB0244794 (2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid)

SMILES for HMDB0244794 (2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid)

INCHI for HMDB0244794 (2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid)

Structure for HMDB0244794 (2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid)

3D Structure for HMDB0244794 (2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra