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Showing metabocard for 3-Amino-2,3-dihydrobenzoic acid (HMDB0251519)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:52:55 UTC
Update Date2022-09-22 17:44:22 UTC
HMDB IDHMDB0251519
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Amino-2,3-dihydrobenzoic acid
Description5-aminocyclohexa-1,3-diene-1-carboxylic acid, also known as 3-amino-2,3-dihydrobenzoic acid or gabaculin, belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. 5-aminocyclohexa-1,3-diene-1-carboxylic acid exists in all living organisms, ranging from bacteria to humans. Based on a literature review a significant number of articles have been published on 5-aminocyclohexa-1,3-diene-1-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-amino-2,3-dihydrobenzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Amino-2,3-dihydrobenzoic 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 HMDB0251519 (3-Amino-2,3-dihydrobenzoic acid)

Structure #1
  Mrv0541 02241207192D          

 10 10  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
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3D MOL for HMDB0251519 (3-Amino-2,3-dihydrobenzoic acid)

HMDB0252566
     RDKit          3D
Gabaculine
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.1960   -1.3223   -0.6894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719   -0.7071    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643    0.6503    0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522    1.6653    0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582    1.4575    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740    0.2607   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994    0.0413   -0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536   -1.0825   -0.7882 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386    1.1418   -0.5447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1270   -0.9119   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1521   -1.2346   -0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981   -2.3285   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092   -1.3490    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024    0.8936    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813    2.6679    0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506    2.2960    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    1.0030   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166   -1.7614    0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055   -1.3801   -1.1628 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  9 17  1  0
 10 18  1  0
 10 19  1  0
M  END
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3D SDF for HMDB0251519 (3-Amino-2,3-dihydrobenzoic acid)

Structure #1
  Mrv0541 02241207192D          

 10 10  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251519

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1CC(=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-3,6H,4,8H2,(H,9,10)

> <INCHI_KEY>
KFNRJXCQEJIBER-UHFFFAOYSA-N

> <FORMULA>
C7H9NO2

> <MOLECULAR_WEIGHT>
139.1519

> <EXACT_MASS>
139.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.831582275260546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-aminocyclohexa-1,3-diene-1-carboxylic acid

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-2.2228378580169714

> <ALOGPS_LOGS>
-0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.39540986573512

> <JCHEM_PKA_STRONGEST_BASIC>
9.843492968869182

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
39.0114

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.55e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gabaculine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0251519 (3-Amino-2,3-dihydrobenzoic acid)

HMDB0252566
     RDKit          3D
Gabaculine
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.1960   -1.3223   -0.6894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719   -0.7071    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643    0.6503    0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522    1.6653    0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582    1.4575    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740    0.2607   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994    0.0413   -0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536   -1.0825   -0.7882 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386    1.1418   -0.5447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1270   -0.9119   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1521   -1.2346   -0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981   -2.3285   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092   -1.3490    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024    0.8936    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1813    2.6679    0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506    2.2960    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    1.0030   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166   -1.7614    0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055   -1.3801   -1.1628 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  9 17  1  0
 10 18  1  0
 10 19  1  0
M  END
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PDB for HMDB0251519 (3-Amino-2,3-dihydrobenzoic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    5    6                                                       
CONECT    5    2    4    7                                                  
CONECT    6    3    4    8                                                  
CONECT    7    5    9   10                                                  
CONECT    8    6                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0251519 (3-Amino-2,3-dihydrobenzoic acid)

COMPND    HMDB0251519
HETATM    1  N1  UNL     1      -2.411  -0.732  -0.783  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.494  -0.090   0.086  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.350   1.315  -0.339  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.210   1.902  -0.640  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.011   1.126  -0.554  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.001  -0.168  -0.175  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.251  -0.902  -0.104  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.233  -2.095   0.245  1.00  0.00           O  
HETATM    9  O2  UNL     1       3.425  -0.262  -0.425  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.242  -0.869   0.170  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.952  -0.172  -1.417  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.668  -1.684  -0.591  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.974  -0.040   1.109  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.241   1.911  -0.411  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.136   2.939  -0.951  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.964   1.597  -0.799  1.00  0.00           H  
HETATM   17  H7  UNL     1       4.181  -0.689  -0.956  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.102  -1.304   1.199  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.286  -1.782  -0.494  1.00  0.00           H  
CONECT    1    2   11   12
CONECT    2    3   10   13
CONECT    3    4    4   14
CONECT    4    5   15
CONECT    5    6    6   16
CONECT    6    7   10
CONECT    7    8    8    9
CONECT    9   17
CONECT   10   18   19
END
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SMILES for HMDB0251519 (3-Amino-2,3-dihydrobenzoic acid)

NC1CC(=CC=C1)C(O)=O
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INCHI for HMDB0251519 (3-Amino-2,3-dihydrobenzoic acid)

InChI=1S/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-3,6H,4,8H2,(H,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
5-Amino-1,3-cyclohexadiene-1-carboxylic acidChEBI
3-Amino-2,3-dihydrobenzoic acidKegg
5-Amino-1,3-cyclohexadiene-1-carboxylateGenerator
3-Amino-2,3-dihydrobenzoateGenerator
5-Aminocyclohexa-1,3-diene-1-carboxylateGenerator
GabaculinMeSH
Gabaculine hydrochlorideMeSH
Gabaculine hydrochloride, (+-)-isomerMeSH
Gabaculine, (+-)-isomerMeSH
Gabaculine, (-)-isomerMeSH
GabaculineMeSH
Chemical FormulaC7H9NO2
Average Molecular Weight139.1519
Monoisotopic Molecular Weight139.063328537
IUPAC Name5-aminocyclohexa-1,3-diene-1-carboxylic acid
Traditional Namegabaculine
CAS Registry NumberNot Available
SMILES
NC1CC(=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-3,6H,4,8H2,(H,9,10)
InChI KeyKFNRJXCQEJIBER-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentGamma amino acids and derivatives
Alternative Parents
Substituents
  • Gamma amino acid or derivatives
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Amine
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2ALOGPS
logP-2.2ChemAxon
logS-0.4ALOGPS
pKa (Strongest Acidic)4.4ChemAxon
pKa (Strongest Basic)9.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.01 m³·mol⁻¹ChemAxon
Polarizability13.83 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+125.73330932474
DeepCCS[M-H]-122.54730932474
DeepCCS[M-2H]-159.43930932474
DeepCCS[M+Na]+134.37130932474
AllCCS[M+H]+131.332859911
AllCCS[M+H-H2O]+126.732859911
AllCCS[M+NH4]+135.632859911
AllCCS[M+Na]+136.832859911
AllCCS[M-H]-126.632859911
AllCCS[M+Na-2H]-128.332859911
AllCCS[M+HCOO]-130.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.8347 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.48 minutes32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Amino-2,3-dihydrobenzoic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=CC(N)C11562.0Semi standard non polar33892256
3-Amino-2,3-dihydrobenzoic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=CC(N)C11387.1Standard non polar33892256
3-Amino-2,3-dihydrobenzoic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=CC(N)C12523.5Standard polar33892256
3-Amino-2,3-dihydrobenzoic acid,2TMS,isomer #1C[Si](C)(C)NC1C=CC=C(C(=O)O[Si](C)(C)C)C11656.2Semi standard non polar33892256
3-Amino-2,3-dihydrobenzoic acid,2TMS,isomer #1C[Si](C)(C)NC1C=CC=C(C(=O)O[Si](C)(C)C)C11578.7Standard non polar33892256
3-Amino-2,3-dihydrobenzoic acid,2TMS,isomer #1C[Si](C)(C)NC1C=CC=C(C(=O)O[Si](C)(C)C)C11910.2Standard polar33892256
3-Amino-2,3-dihydrobenzoic acid,2TMS,isomer #2C[Si](C)(C)N(C1C=CC=C(C(=O)O)C1)[Si](C)(C)C1818.8Semi standard non polar33892256
3-Amino-2,3-dihydrobenzoic acid,2TMS,isomer #2C[Si](C)(C)N(C1C=CC=C(C(=O)O)C1)[Si](C)(C)C1641.4Standard non polar33892256
3-Amino-2,3-dihydrobenzoic acid,2TMS,isomer #2C[Si](C)(C)N(C1C=CC=C(C(=O)O)C1)[Si](C)(C)C2230.4Standard polar33892256
3-Amino-2,3-dihydrobenzoic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=CC(N([Si](C)(C)C)[Si](C)(C)C)C11814.5Semi standard non polar33892256
3-Amino-2,3-dihydrobenzoic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=CC(N([Si](C)(C)C)[Si](C)(C)C)C11720.7Standard non polar33892256
3-Amino-2,3-dihydrobenzoic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC=CC(N([Si](C)(C)C)[Si](C)(C)C)C11895.4Standard polar33892256
3-Amino-2,3-dihydrobenzoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1C=CC=C(C(=O)O)C11931.0Semi standard non polar33892256
3-Amino-2,3-dihydrobenzoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1C=CC=C(C(=O)O)C11685.2Standard non polar33892256
3-Amino-2,3-dihydrobenzoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1C=CC=C(C(=O)O)C12373.1Standard polar33892256
3-Amino-2,3-dihydrobenzoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1C=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C12081.0Semi standard non polar33892256
3-Amino-2,3-dihydrobenzoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1C=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C11978.5Standard non polar33892256
3-Amino-2,3-dihydrobenzoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1C=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C12134.2Standard polar33892256
3-Amino-2,3-dihydrobenzoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1C=CC=C(C(=O)O)C1)[Si](C)(C)C(C)(C)C2240.3Semi standard non polar33892256
3-Amino-2,3-dihydrobenzoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1C=CC=C(C(=O)O)C1)[Si](C)(C)C(C)(C)C2075.4Standard non polar33892256
3-Amino-2,3-dihydrobenzoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1C=CC=C(C(=O)O)C1)[Si](C)(C)C(C)(C)C2303.9Standard polar33892256
3-Amino-2,3-dihydrobenzoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C12454.1Semi standard non polar33892256
3-Amino-2,3-dihydrobenzoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C12300.1Standard non polar33892256
3-Amino-2,3-dihydrobenzoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C12177.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3-Amino-2,3-dihydrobenzoic acid GC-MS (1 TMS)splash10-0006-9600000000-632932b1c3351ce2e8882014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Amino-2,3-dihydrobenzoic acid GC-MS (2 TMS)splash10-0uxu-3910000000-f385859cb77b6e6abd712014-06-16HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Amino-2,3-dihydrobenzoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-00r6-9400000000-c4981395faf101100eb32021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Amino-2,3-dihydrobenzoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Amino-2,3-dihydrobenzoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Amino-2,3-dihydrobenzoic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Amino-2,3-dihydrobenzoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-2,3-dihydrobenzoic acid 10V, Positive-QTOFsplash10-006x-1900000000-59aebb6d1eea87d80ff42019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-2,3-dihydrobenzoic acid 20V, Positive-QTOFsplash10-006x-6900000000-4db115011b79cc272d062019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-2,3-dihydrobenzoic acid 40V, Positive-QTOFsplash10-0i00-9000000000-cfcfb7561cd278d3af9b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-2,3-dihydrobenzoic acid 10V, Negative-QTOFsplash10-000i-3900000000-6fd0f660616637269f462019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-2,3-dihydrobenzoic acid 20V, Negative-QTOFsplash10-000f-9600000000-f4594a45ff9a47ad31b42019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-2,3-dihydrobenzoic acid 40V, Negative-QTOFsplash10-0006-9100000000-8fcbc796ba7ad95821772019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-2,3-dihydrobenzoic acid 10V, Positive-QTOFsplash10-00fu-4900000000-bc67adadbc527f5e8d782021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-2,3-dihydrobenzoic acid 20V, Positive-QTOFsplash10-0006-9200000000-0c624ef36c65f6f0d66e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-2,3-dihydrobenzoic acid 40V, Positive-QTOFsplash10-0uxu-9000000000-7757a2885fa9d5ca7c912021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-2,3-dihydrobenzoic acid 10V, Negative-QTOFsplash10-000l-5900000000-b8c52d3742a0e5de97872021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-2,3-dihydrobenzoic acid 20V, Negative-QTOFsplash10-000l-9700000000-3000bc8ba46ee95e11402021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Amino-2,3-dihydrobenzoic acid 40V, Negative-QTOFsplash10-000f-9400000000-b8afee973d2d24110ee32021-10-12Wishart 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 NMR13C NMR Spectrum (1D, 1000 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 NMR1H NMR Spectrum (1D, 200 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 NMR13C NMR Spectrum (1D, 300 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, 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 NMR13C NMR Spectrum (1D, 800 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, 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
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3327
KEGG Compound IDC12110
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3445
PDB IDNot Available
ChEBI ID29585
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 ]