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Showing metabocard for 3-Aminoadipic acid (HMDB0245812)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:51:46 UTC
Update Date2021-09-26 22:54:30 UTC
HMDB IDHMDB0245812
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Aminoadipic acid
Description3-Aminoadipic acid, also known as baad or b-aminoadipate, belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Based on a literature review a significant number of articles have been published on 3-Aminoadipic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-aminoadipic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Aminoadipic 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 HMDB0245812 (3-Aminoadipic acid)


  Mrv1652309112100522D          

 11 10  0  0  0  0            999 V2000
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    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  2  0  0  0  0
  3  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
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3D MOL for HMDB0245812 (3-Aminoadipic acid)

HMDB0245812
     RDKit          3D
3-Aminoadipic acid
 22 21  0  0  0  0  0  0  0  0999 V2000
    0.5376   -1.4355   -0.4436 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338    0.0293   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183    0.4672    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604    0.0527   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968    0.4508    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381    1.0741    1.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3048    0.1276   -0.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.4049    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933   -0.0669   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1644   -0.7327   -1.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597    0.2154    0.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0570   -1.8102    0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282   -1.7599   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634    0.4003   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702    0.0000    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6461    1.5680    0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    0.4426   -1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823   -1.0672   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6978   -0.8158   -0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261    1.5089    0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546   -0.0687    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    1.0151    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
 11 22  1  0
M  END
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3D SDF for HMDB0245812 (3-Aminoadipic acid)


  Mrv1652309112100522D          

 11 10  0  0  0  0            999 V2000
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    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  2  0  0  0  0
  3  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245812

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCC(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO4/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)

> <INCHI_KEY>
XABCFXXGZPWJQP-UHFFFAOYSA-N

> <FORMULA>
C6H11NO4

> <MOLECULAR_WEIGHT>
161.157

> <EXACT_MASS>
161.068807838

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.305472551573027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-aminohexanedioic acid

> <ALOGPS_LOGP>
-3.48

> <JCHEM_LOGP>
-3.3507292700949893

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.262809886337641

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4456423523285444

> <JCHEM_PKA_STRONGEST_BASIC>
10.558518595213538

> <JCHEM_POLAR_SURFACE_AREA>
100.61999999999999

> <JCHEM_REFRACTIVITY>
35.912

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-aminohexanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245812 (3-Aminoadipic acid)

HMDB0245812
     RDKit          3D
3-Aminoadipic acid
 22 21  0  0  0  0  0  0  0  0999 V2000
    0.5376   -1.4355   -0.4436 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338    0.0293   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183    0.4672    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604    0.0527   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968    0.4508    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381    1.0741    1.4122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3048    0.1276   -0.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.4049    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933   -0.0669   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1644   -0.7327   -1.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597    0.2154    0.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0570   -1.8102    0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282   -1.7599   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634    0.4003   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702    0.0000    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6461    1.5680    0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    0.4426   -1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823   -1.0672   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6978   -0.8158   -0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261    1.5089    0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546   -0.0687    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    1.0151    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
 11 22  1  0
M  END
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PDB for HMDB0245812 (3-Aminoadipic 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       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.953   2.667   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.286   4.977   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       7.287   1.127   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    1    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0245812 (3-Aminoadipic acid)

COMPND    HMDB0245812
HETATM    1  N1  UNL     1       0.538  -1.436  -0.444  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.634   0.029  -0.351  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.618   0.467   0.395  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.860   0.053  -0.360  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.097   0.451   0.316  1.00  0.00           C  
HETATM    6  O1  UNL     1      -3.138   1.074   1.412  1.00  0.00           O  
HETATM    7  O2  UNL     1      -4.305   0.128  -0.278  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.811   0.405   0.486  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.093  -0.067  -0.021  1.00  0.00           C  
HETATM   10  O3  UNL     1       3.164  -0.733  -1.079  1.00  0.00           O  
HETATM   11  O4  UNL     1       4.260   0.215   0.664  1.00  0.00           O  
HETATM   12  H1  UNL     1      -0.057  -1.810   0.312  1.00  0.00           H  
HETATM   13  H2  UNL     1       0.328  -1.760  -1.390  1.00  0.00           H  
HETATM   14  H3  UNL     1       0.663   0.400  -1.374  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.670   0.000   1.386  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.646   1.568   0.526  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.856   0.443  -1.402  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.882  -1.067  -0.458  1.00  0.00           H  
HETATM   19  H8  UNL     1      -4.698  -0.816  -0.258  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.826   1.509   0.600  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.655  -0.069   1.499  1.00  0.00           H  
HETATM   22  H11 UNL     1       4.856   1.015   0.420  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3    8   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6    6    7
CONECT    7   19
CONECT    8    9   20   21
CONECT    9   10   10   11
CONECT   11   22
END
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SMILES for HMDB0245812 (3-Aminoadipic acid)

NC(CCC(O)=O)CC(O)=O
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INCHI for HMDB0245812 (3-Aminoadipic acid)

InChI=1S/C6H11NO4/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
BAadChEBI
beta-Aminoadipic acidChEBI
beta-Homoglutamic acidChEBI
HO2CCH2CH2CH(NH2)CH2CO2HChEBI
b-AminoadipateGenerator
b-Aminoadipic acidGenerator
beta-AminoadipateGenerator
Β-aminoadipateGenerator
Β-aminoadipic acidGenerator
b-HomoglutamateGenerator
b-Homoglutamic acidGenerator
beta-HomoglutamateGenerator
Β-homoglutamateGenerator
Β-homoglutamic acidGenerator
3-AminoadipateGenerator
Chemical FormulaC6H11NO4
Average Molecular Weight161.157
Monoisotopic Molecular Weight161.068807838
IUPAC Name3-aminohexanedioic acid
Traditional Name3-aminohexanedioic acid
CAS Registry NumberNot Available
SMILES
NC(CCC(O)=O)CC(O)=O
InChI Identifier
InChI=1S/C6H11NO4/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
InChI KeyXABCFXXGZPWJQP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentBeta amino acids and derivatives
Alternative Parents
Substituents
  • Beta amino acid or derivatives
  • Medium-chain fatty acid
  • Amino fatty acid
  • Dicarboxylic acid or derivatives
  • Fatty acid
  • Fatty acyl
  • Amino acid
  • Carboxylic acid
  • Organic oxide
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot 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-3.5ALOGPS
logP-3.4ChemAxon
logS-0.63ALOGPS
pKa (Strongest Acidic)3.45ChemAxon
pKa (Strongest Basic)10.56ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area100.62 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity35.91 m³·mol⁻¹ChemAxon
Polarizability15.31 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+128.20630932474
DeepCCS[M-H]-124.74230932474
DeepCCS[M-2H]-161.59730932474
DeepCCS[M+Na]+136.76630932474
AllCCS[M+H]+136.632859911
AllCCS[M+H-H2O]+132.732859911
AllCCS[M+NH4]+140.232859911
AllCCS[M+Na]+141.332859911
AllCCS[M-H]-131.732859911
AllCCS[M+Na-2H]-133.632859911
AllCCS[M+HCOO]-135.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Aminoadipic acidNC(CCC(O)=O)CC(O)=O2410.9Standard polar33892256
3-Aminoadipic acidNC(CCC(O)=O)CC(O)=O1339.7Standard non polar33892256
3-Aminoadipic acidNC(CCC(O)=O)CC(O)=O1593.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Aminoadipic acid,3TMS,isomer #1C[Si](C)(C)NC(CCC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C1756.3Semi standard non polar33892256
3-Aminoadipic acid,3TMS,isomer #1C[Si](C)(C)NC(CCC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C1789.9Standard non polar33892256
3-Aminoadipic acid,3TMS,isomer #1C[Si](C)(C)NC(CCC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C1909.1Standard polar33892256
3-Aminoadipic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)CCC(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C1917.1Semi standard non polar33892256
3-Aminoadipic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)CCC(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C1847.5Standard non polar33892256
3-Aminoadipic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)CCC(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2102.9Standard polar33892256
3-Aminoadipic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)CC(CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C1920.7Semi standard non polar33892256
3-Aminoadipic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)CC(CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C1836.9Standard non polar33892256
3-Aminoadipic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)CC(CCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2105.3Standard polar33892256
3-Aminoadipic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)CCC(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1944.1Semi standard non polar33892256
3-Aminoadipic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)CCC(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1889.2Standard non polar33892256
3-Aminoadipic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)CCC(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1880.9Standard polar33892256
3-Aminoadipic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C2402.7Semi standard non polar33892256
3-Aminoadipic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C2362.6Standard non polar33892256
3-Aminoadipic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C2284.5Standard polar33892256
3-Aminoadipic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCC(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2575.5Semi standard non polar33892256
3-Aminoadipic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCC(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2412.2Standard non polar33892256
3-Aminoadipic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CCC(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2365.9Standard polar33892256
3-Aminoadipic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CC(CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2587.1Semi standard non polar33892256
3-Aminoadipic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CC(CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2402.5Standard non polar33892256
3-Aminoadipic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CC(CCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2374.4Standard polar33892256
3-Aminoadipic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCC(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2804.9Semi standard non polar33892256
3-Aminoadipic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCC(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2628.5Standard non polar33892256
3-Aminoadipic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCC(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2337.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Aminoadipic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-9914f8fa28287ae339372021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Aminoadipic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Aminoadipic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Aminoadipic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Aminoadipic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Aminoadipic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Aminoadipic acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Aminoadipic acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Aminoadipic acid GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Aminoadipic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Aminoadipic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Aminoadipic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Aminoadipic acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Aminoadipic acid GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Aminoadipic acid GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Aminoadipic acid GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminoadipic acid 10V, Positive-QTOFsplash10-00mo-1900000000-2a6087d45545391fbc002021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminoadipic acid 20V, Positive-QTOFsplash10-0awa-9300000000-61024056cf5a346b45492021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminoadipic acid 40V, Positive-QTOFsplash10-0a4i-9000000000-8c1c818bfc03c776d9da2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminoadipic acid 10V, Negative-QTOFsplash10-0002-9300000000-1b0b22482aeb314265942021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminoadipic acid 20V, Negative-QTOFsplash10-0002-9200000000-4a1cc564c13258c5505c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminoadipic acid 40V, Negative-QTOFsplash10-05fr-9000000000-0b7ed089980a2d92d1b62021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID194969
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound224389
PDB IDNot Available
ChEBI ID64303
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 ]